Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Phosphamidon_E CONF74 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3172,-2.1992,.9245;2.2329,-.1439,-.2757;.7365,-.4514,-.8057;-1.0237,.6841,1.8825;2.6654,.7497,-1.5155;2.0725,.936,.8836;3.0483,-1.3167,.0719;-1.9665,1.1599,-.1153;-2.1181,2.5614,.2432;-2.46,.7469,-1.4154;-1.3692,.3394,.7699;-.8771,3.3748,-.0935;-3.9465,.4224,-1.4038;-1.1382,-1.0849,.3435;-.0518,-1.4728,-.3189;.3472,-2.8558,-.6898;3.9909,1.2624,-1.5722;2.1789,.5609,2.2598;-2.9862,2.9513,-.2918;-2.3425,2.6367,1.306;-2.2511,1.5518,-2.1238;-1.8957,-.1134,-1.7683;-.654,3.339,-1.1606;-1.0209,4.4198,.1822;-.009,2.9979,.4445;-4.1547,-.4157,-.7398;-4.5424,1.2724,-1.0693;-4.2862,.1533,-2.4042;-.4219,-3.5748,-.4228;.523,-2.9198,-1.7646;1.275,-3.1381,-.1925;4.1208,1.6914,-2.5626;4.7325,.4754,-1.4276;4.1447,2.043,-.8257;2.2062,1.4867,2.8281;3.0902,-.0072,2.4427;1.3115,-.0137,2.577; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476511/Gau-721622.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476511/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Phosphamidon_E CONF74 gas 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 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7232 1.6169 1.5883 1.5925 1.4701 1.3791 1.2149 1.4223 1.4303 1.4546 1.4506 1.3467 1.5215 1.0917 1.0889 1.5216 1.0924 1.0877 1.5046 1.0907 1.0903 1.0887 1.0894 1.0906 1.0902 1.3302 1.4865 1.0861 1.091 1.0898 1.0871 1.091 1.0909 1.0867 1.0894 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 95.9188 105.9244 116.0504 102.3645 118.8379 115.1335 123.6498 119.1918 121.0036 117.3723 118.1159 124.5084 112.0557 107.8334 109.1858 110.4385 110.3105 106.8472 112.7232 107.8384 109.8462 110.4155 109.9164 105.8546 123.728 118.9767 117.2921 111.4568 110.4166 110.8497 107.8098 107.9995 108.1821 110.8154 111.7138 110.4916 107.951 108.0505 107.6755 114.3034 122.5561 122.8562 115.2578 116.5891 127.9365 111.3748 110.0969 110.8306 108.5093 108.6174 107.2895 106.852 111.6064 111.2243 108.918 108.916 109.241 106.3603 111.1338 111.0872 109.5965 108.5175 110.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 162.7646 -92.5537 36.5771 -177.6039 74.631 -53.4717 103.5446 -156.5322 -26.1209 113.5409 -71.3767 170.604 51.6352 -70.6444 170.3871 51.163 -71.7113 -94.0924 27.6523 143.3927 85.2579 -152.9974 -37.257 -84.6841 37.4596 152.3741 96.0113 -141.8449 -26.9305 4.6913 -175.9741 -176.0089 3.3257 59.9895 179.7887 -60.3403 -60.2502 59.549 179.42 -178.137 -58.3378 61.5333 -62.3975 58.0204 177.8694 176.9225 -62.6596 57.1893 60.5051 -179.0771 -59.2281 80.6035 -93.4096 -98.7638 87.2231 175.1078 0.6854 -11.3677 174.2099 -169.4717 -49.0598 69.4828 4.8871 125.299 -116.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1863.4637317165 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.83D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 22 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00244 0.00303 0.00477 0.00483 0.00747 0.01066 0.01129 0.01294 0.01504 0.01683 0.02006 0.02306 0.02511 0.03198 0.04192 0.04328 0.04662 0.05253 0.05452 0.05526 0.05633 0.05655 0.05699 0.05779 0.07334 0.07612 0.07922 0.09424 0.09639 0.10239 0.10241 0.10684 0.10717 0.12779 0.12964 0.13230 0.13822 0.14592 0.15726 0.15865 0.15975 0.15990 0.16000 0.16000 0.16001 0.16007 0.16008 0.16012 0.16023 0.16036 0.16062 0.16343 0.16430 0.19375 0.20937 0.22128 0.22275 0.22824 0.24037 0.24763 0.24841 0.25044 0.25060 0.25618 0.26058 0.27809 0.30234 0.30465 0.31971 0.32971 0.33633 0.34534 0.34599 0.34627 0.34683 0.34698 0.34722 0.34736 0.34780 0.34788 0.34827 0.34855 0.34893 0.34934 0.34987 0.35095 0.35171 0.35220 0.35266 0.35986 0.37163 0.37684 0.38536 0.41564 0.44569 0.47543 0.49460 0.52571 0.53749 0.57270 0.67417 0.85637 0.91131 0.99288 -2.23275833e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.30908 3.06552 3.01195 3.02273 2.79325 2.65018 2.31944 2.72833 2.75031 2.77658 2.77348 2.55887 2.89167 2.06587 2.05912 2.89045 2.06532 2.05466 2.85988 2.06682 2.06667 2.06206 2.06445 2.06597 2.06685 2.52327 2.81479 2.05601 2.06872 2.06559 2.05604 2.06448 2.06408 2.05762 2.06108 2.05818 1.68418 1.86614 2.01018 1.78432 2.07948 1.99960 2.14935 2.08331 2.13011 2.04959 2.05774 2.17551 1.94608 1.87891 1.88550 1.93997 1.92767 1.88334 1.96248 1.86723 1.91201 1.93154 1.93311 1.85319 2.15846 2.07041 2.05431 1.93946 1.92656 1.92137 1.88834 1.88470 1.90234 1.92782 1.94036 1.92645 1.88788 1.89177 1.88815 1.99328 2.12808 2.15669 2.01042 2.00859 2.26047 1.94422 1.90786 1.91149 1.90658 1.91448 1.87798 1.84844 1.92996 1.92118 1.91733 1.92008 1.92550 1.84742 1.91982 1.89744 1.92690 1.92350 1.94600 2.88303 -1.56885 0.67479 3.01580 1.11457 -1.10980 1.80173 -2.72256 -0.44802 1.88456 -1.34050 3.08110 1.00481 -1.12718 2.62800 0.54629 -1.58906 -1.56159 0.57062 2.60029 1.55306 -2.59791 -0.56823 -1.59375 0.53029 2.53194 1.57677 -2.58236 -0.58071 0.07600 -3.06346 -3.09465 0.04907 1.05352 -3.13454 -1.03365 -1.04310 1.05202 -3.13027 -3.13302 -1.03790 1.06300 -1.09729 0.99868 3.09409 3.09887 -1.08835 1.00706 1.04839 -3.13882 -1.04342 1.24371 -1.79083 -1.89991 1.34875 3.04870 0.00514 -0.20799 3.03164 -3.09560 -0.98693 1.06657 -0.05196 2.05671 -2.17297 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 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2.05818 1.68421 1.86611 2.01021 1.78435 2.07943 1.99959 2.14932 2.08326 2.13008 2.04961 2.05774 2.17549 1.94608 1.87890 1.88552 1.93996 1.92768 1.88334 1.96249 1.86722 1.91201 1.93152 1.93315 1.85317 2.15848 2.07041 2.05429 1.93945 1.92658 1.92138 1.88833 1.88470 1.90233 1.92783 1.94035 1.92647 1.88787 1.89176 1.88815 1.99323 2.12805 2.15679 2.01037 2.00860 2.26050 1.94422 1.90788 1.91151 1.90655 1.91447 1.87800 1.84843 1.92994 1.92116 1.91734 1.92009 1.92552 1.84743 1.91982 1.89743 1.92692 1.92348 1.94601 2.88312 -1.56872 0.67490 3.01587 1.11466 -1.10970 1.80185 -2.72242 -0.44791 1.88452 -1.34064 3.08087 1.00458 -1.12741 2.62798 0.54625 -1.58910 -1.56158 0.57062 2.60029 1.55293 -2.59806 -0.56839 -1.59413 0.52990 2.53152 1.57656 -2.58260 -0.58098 0.07603 -3.06347 -3.09478 0.04890 1.05354 -3.13452 -1.03363 -1.04306 1.05206 -3.13023 -3.13298 -1.03786 1.06304 -1.09729 0.99866 3.09407 3.09889 -1.08834 1.00707 1.04843 -3.13880 -1.04339 1.24399 -1.79060 -1.89959 1.34901 3.04863 0.00519 -0.20799 3.03175 -3.09617 -0.98754 1.06601 -0.05264 2.05599 -2.17365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001514 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.068622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7511 1.6222 1.5939 1.5996 1.4781 1.4024 1.2274 1.4438 1.4554 1.4693 1.4677 1.3541 1.5302 1.0932 1.0896 1.5296 1.0929 1.0873 1.5134 1.0937 1.0936 1.0912 1.0925 1.0933 1.0937 1.3353 1.4895 1.088 1.0947 1.0931 1.088 1.0925 1.0923 1.0888 1.0907 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 96.4966 106.9221 115.1747 102.234 119.1452 114.5684 123.1487 119.3648 122.0463 117.4326 117.9 124.6476 111.5024 107.6539 108.0314 111.1523 110.4472 107.9074 112.4421 106.9844 109.5499 110.6688 110.7591 106.18 123.6706 118.6259 117.7034 111.1229 110.3838 110.0866 108.1937 107.9854 108.9962 110.4557 111.1746 110.3776 108.1674 108.3906 108.1831 114.2064 121.9302 123.5691 115.1888 115.0837 129.5152 111.3958 109.3123 109.5205 109.2391 109.6916 107.6004 105.9077 110.5783 110.0757 109.8549 110.0123 110.3231 105.8496 109.9976 108.7155 110.4032 110.2084 111.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 165.1855 -89.8883 38.6627 172.7923 63.86 -63.5868 103.2317 -155.9915 -25.6699 107.9776 -76.8049 176.5341 57.5716 -64.5824 150.5732 31.3001 -91.0467 -89.4728 32.6942 148.9859 88.9839 -148.8491 -32.5574 -91.3154 30.3836 145.0697 90.3426 -147.9585 -33.2724 4.3545 -175.5236 -177.3106 2.8113 60.3623 -179.5959 -59.2235 -59.7654 60.2764 -179.3512 -179.5089 -59.4671 60.9053 -62.8701 57.22 177.278 177.5522 -62.3577 57.7004 60.0685 -179.8414 -59.7833 71.259 -102.6069 -108.8566 77.2775 174.6774 0.2945 -11.9168 173.7004 -177.3647 -56.5471 61.1101 -2.977 117.8405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439462808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3172,-2.1992,.9245;2.2329,-.1439,-.2757;.7365,-.4514,-.8057;-1.0238,.6841,1.8825;2.6654,.7497,-1.5155;2.0725,.936,.8836;3.0483,-1.3167,.0719;-1.9665,1.1599,-.1153;-2.1181,2.5614,.2432;-2.46,.7469,-1.4154;-1.3692,.3394,.7699;-.8771,3.3748,-.0935;-3.9465,.4224,-1.4038;-1.1382,-1.0849,.3435;-.0518,-1.4728,-.3189;.3472,-2.8558,-.6898;3.9909,1.2624,-1.5722;2.1789,.5609,2.2598;-2.9862,2.9513,-.2918;-2.3425,2.6367,1.306;-2.2511,1.5518,-2.1238;-1.8957,-.1134,-1.7683;-.654,3.339,-1.1606;-1.0209,4.4198,.1822;-.009,2.9979,.4445;-4.1547,-.4157,-.7398;-4.5424,1.2724,-1.0693;-4.2862,.1533,-2.4042;-.4219,-3.5748,-.4228;.5229,-2.9198,-1.7646;1.275,-3.1381,-.1925;4.1207,1.6914,-2.5626;4.7326,.4754,-1.4276;4.1447,2.043,-.8257;2.2062,1.4867,2.8281;3.0902,-.0072,2.4427;1.3115,-.0137,2.577; 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3.843409 2.168177 3.206150 5.106094 1.092460 3.137871 3.980562 4.853382 7.949824 6.855843 3.728527 4.244918 3.075967 2.513531 5.149767 5.934254 5.504578 0.000000 4.649733 6.668592 5.294025 4.604895 6.913187 6.604115 7.837493 2.748797 3.144814 2.177805 3.732416 4.429029 1.093266 4.282921 5.128000 6.233652 8.136332 7.288257 2.559229 3.646234 2.540624 3.079158 4.456789 5.026323 5.135322 1.770164 0.000000 4.741790 6.487022 4.957452 5.431349 6.582287 6.841019 7.557715 3.431336 4.259584 2.168145 4.309811 5.252097 1.093732 4.323924 4.791515 5.595276 7.894517 7.714214 3.848355 4.978919 2.499761 2.511225 4.960400 6.022976 5.856343 1.773036 1.771371 0.000000 2.750773 4.342748 3.371256 4.897213 5.469573 5.305945 4.139126 5.059986 6.474293 4.986442 4.238372 7.027770 5.421274 2.736605 2.141222 1.087995 6.762276 5.556322 7.105600 6.753473 5.874067 4.163368 7.031287 8.093584 6.643235 4.806693 6.368563 5.765392 0.000000 3.938370 3.728875 2.686511 5.424116 4.407076 5.044719 3.712854 4.987359 6.375958 4.569754 4.538977 6.678444 5.237033 3.227805 2.120290 1.094717 5.723933 5.722336 6.931798 6.916627 5.214300 3.535781 6.412512 7.771093 6.368368 4.938619 6.280848 5.356466 1.779625 0.000000 4.004433 3.092920 2.722017 5.036076 4.238304 4.300029 2.517539 5.323985 6.598098 5.381155 4.506999 6.761119 6.234744 3.261645 2.121683 1.093062 5.363451 4.632365 7.371757 6.944749 6.060921 4.480381 6.687347 7.814200 6.187343 5.867146 7.171084 6.601369 1.783247 1.765456 0.000000 8.344499 3.506316 4.404711 6.906786 2.032076 3.990153 4.244116 6.288965 6.534114 6.296727 6.483011 5.408246 7.781362 6.625722 5.772961 6.340750 1.088008 5.260504 7.144278 7.270839 5.894908 5.833755 4.752731 5.985973 4.953518 8.295906 8.358530 8.007165 7.419509 6.194047 6.086003 0.000000 8.007065 2.874114 4.234889 6.689293 2.094462 3.470097 3.034412 6.617134 7.028545 6.842329 6.438104 6.032406 8.326774 6.384377 5.420388 5.782076 1.092475 4.428813 7.826889 7.587439 6.707937 6.264149 5.635586 6.692987 5.304861 8.632937 8.979715 8.672567 6.824852 5.826789 5.248886 1.784565 0.000000 7.805103 2.918927 4.160303 5.858283 2.088096 2.724396 3.715568 5.738102 5.814829 6.161587 5.729896 4.609008 7.690587 6.096283 5.447305 6.235359 1.092262 3.799812 6.603357 6.337740 5.898074 5.853194 4.289737 5.108657 3.886068 8.113671 8.158096 8.150634 7.244229 6.396592 5.913181 1.786109 1.793159 0.000000 6.313014 3.489574 4.493807 3.734487 4.375690 2.041908 3.923668 5.096223 5.080203 6.257065 4.410352 4.436273 7.535650 5.039314 5.016815 6.022222 4.478806 1.088844 6.151684 4.915855 6.490461 6.205554 4.989589 4.859037 3.354373 7.586201 7.818161 8.391220 6.637784 6.763367 5.703329 5.458070 4.706270 3.796155 0.000000 5.674259 2.771462 3.883079 3.990309 4.063691 2.096061 2.571056 5.385928 5.835077 6.348097 4.446242 5.423286 7.587478 4.509110 4.178566 4.822577 4.370440 1.090674 6.913334 5.782957 6.758120 6.015988 5.799315 6.100671 4.382927 7.470970 8.085861 8.363142 5.409333 5.630551 4.284522 5.448580 4.288956 4.081126 1.789744 0.000000 4.579190 3.161501 3.608337 2.288078 4.461629 2.078865 3.586225 4.032382 4.382197 5.229546 3.016484 4.276762 6.331778 3.484757 3.690521 4.740827 5.088175 1.089142 5.467991 4.148691 5.731336 5.145003 4.889450 4.947291 3.334936 6.188795 6.681286 7.235377 5.178653 5.610207 4.594606 6.064237 5.356877 4.699904 1.786371 1.801790 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6893,-2.1335,.6573;2.0928,-.4328,-.1965;.6248,-.5768,-.8715;-1.2423,.4564,1.9815;2.7159,.5112,-1.3195;1.9399,.5686,1.0414;2.765,-1.7094,.1251;-1.7115,1.3193,-.0724;-1.6904,2.6882,.4608;-1.9993,1.1549,-1.5021;-1.4338,.3034,.7788;-.2944,3.3072,.3619;-3.4917,.9663,-1.7794;-1.3548,-1.0944,.2041;-.3055,-1.5518,-.4833;-.0325,-2.924,-.9945;4.025,1.085,-1.1158;1.9006,.0954,2.4172;-2.4224,3.2743,-.1012;-2.0174,2.6507,1.4995;-1.6227,2.0473,-2.0083;-1.4257,.3189,-1.8949;.0414,3.3581,-.6777;-.2978,4.3219,.7698;.4237,2.703,.9187;-3.8549,.0503,-1.3077;-4.0748,1.8048,-1.3895;-3.6731,.8956,-2.8557;-.8131,-3.621,-.6968;.0301,-2.8976,-2.0871;.9333,-3.2692,-.6164;4.2574,1.6293,-2.0287;4.7671,.3,-.9526;4.0055,1.7711,-.2661;2.3171,.9004,3.0205;2.5043,-.8073,2.5185;.8631,-.085,2.6952; 0.4463091 0.2841374 0.2327055 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= 542 542 542 542 542 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 542 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -4.96332797e-02 9.83730002e-01 -9.57909740e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009940003 -0.008853704 0.004679770 -0.005118162 0.004868276 -0.004804157 0.004843427 0.006239833 -0.005149874 0.006966094 0.005439665 0.016630212 -0.005090900 -0.001766339 -0.002776723 0.000626489 0.004032578 -0.004648182 0.004592445 -0.006868506 0.002542861 -0.000249477 0.000870293 -0.000978322 -0.004343317 0.007162597 0.002169177 0.000446264 -0.001854927 -0.008339806 -0.002240656 -0.005437755 -0.007395513 0.003520688 0.002356575 -0.000580740 -0.004340118 -0.000795467 -0.000236979 0.003554087 0.004117900 -0.000861586 -0.004972130 -0.009457407 0.001444840 0.000443803 -0.004160950 -0.000901796 0.011638614 0.005359490 -0.001984758 0.000629352 -0.001382046 0.013262485 -0.000870651 0.000031705 -0.000848063 0.000678825 -0.001496625 0.001537441 0.000447182 0.001296890 -0.000473669 0.001420555 -0.000910912 0.000926045 0.000070847 -0.000683623 -0.002075576 -0.000713114 0.002287946 0.000615974 0.001121262 -0.001825186 0.001292816 0.000210394 -0.001445020 0.001374752 -0.000548077 0.001742733 0.000748423 -0.000427490 -0.000507161 -0.002400458 -0.001444850 -0.000472069 0.000719503 0.000614539 0.001320820 -0.002085298 0.002560855 0.000949794 0.000800703 -0.000969428 0.000332510 -0.001425521 -0.000088499 -0.002271340 0.000358864 -0.001427147 0.001172270 0.001967778 -0.000297506 0.001862781 -0.000158469 0.001716562 -0.001004335 -0.001666812 -0.003020759 -0.000251283 -0.001279342 0.016630212 0.003972212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.33227867884 -1625.33228013397 -0.000001455126 -1625.33228009693 0.000000037038 -1625.33228015912 -0.000000062194 -1625.33228016002 -0.000000000891 -1625.33228016063 -0.000000000609 -1625.33228016073 -0.000000000106 -1625.33228016075 -0.000000000017 -1625.33228016073 0.000000000015 -1625.33228016 9 1.620470620385e+03 -7.569374761399e+03 2.455069191302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT50783.400S Sun Sep 8 18:03:22 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.493471 0.203244 -0.048670 -0.204287 -0.200357 -0.177516 -0.210651 0.239656 -0.226549 -0.169007 -1.191733 -0.387877 -0.505708 1.148162 -0.592475 -0.795925 -0.231552 -0.270816 0.141198 0.180524 0.154743 0.181592 0.132162 0.141237 0.171533 0.160795 0.138269 0.144673 0.164713 0.173862 0.201319 0.163427 0.180389 0.166220 0.157082 0.172408 0.202443 -0.00000 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09578 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18029 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23327 -6.68754 -4.85006 -4.84959 -4.84799 -1.12127 -1.06884 -1.05052 -1.04925 -0.98167 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74102 -0.72001 -0.71189 -0.65956 -0.65132 -0.62720 -0.57968 -0.55431 -0.53796 -0.53465 -0.50546 -0.49986 -0.49119 -0.48434 -0.47585 -0.46974 -0.45923 -0.45515 -0.45155 -0.44044 -0.43580 -0.43340 -0.41897 -0.41203 -0.40521 -0.40201 -0.39097 -0.38034 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34291 -0.33248 -0.32526 -0.30868 -0.30456 -0.27455 -0.25467 -0.25133 -0.02822 -0.01018 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03935 0.04495 0.04927 0.05280 0.05912 0.06230 0.06423 0.06483 0.07345 0.07905 0.07958 0.08399 0.08933 0.09136 0.09600 0.10092 0.10322 0.10392 0.11032 0.11132 0.11364 0.11626 0.12115 0.12241 0.12684 0.12775 0.13322 0.13802 0.13907 0.14795 0.15098 0.15377 0.15950 0.16161 0.16408 0.16541 0.16710 0.17258 0.17640 0.18045 0.18237 0.18286 0.18747 0.19140 0.19840 0.19911 0.20139 0.20727 0.20927 0.21347 0.21546 0.21998 0.22353 0.22933 0.23271 0.23714 0.23722 0.24048 0.24864 0.25241 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29504 0.29782 0.30184 0.31462 0.31761 0.32596 0.32874 0.33578 0.33778 0.34147 0.34303 0.34715 0.35770 0.36201 0.36559 0.36645 0.37696 0.38185 0.38776 0.39091 0.40177 0.40593 0.42031 0.42334 0.42414 0.43234 0.44016 0.44391 0.44941 0.45387 0.46249 0.46704 0.47129 0.47897 0.48399 0.48560 0.49200 0.49656 0.49929 0.50303 0.52097 0.52586 0.53360 0.53550 0.54766 0.55303 0.55655 0.56187 0.57168 0.57665 0.58184 0.59401 0.60037 0.60257 0.61208 0.61763 0.62278 0.63139 0.63688 0.64745 0.66217 0.66642 0.66933 0.67453 0.68101 0.68141 0.69569 0.69656 0.70428 0.70868 0.71382 0.71916 0.72625 0.73257 0.74253 0.74504 0.74972 0.75524 0.77101 0.77280 0.77971 0.78207 0.79737 0.81057 0.82087 0.83263 0.84445 0.86823 0.87045 0.88235 0.90621 0.90907 0.92396 0.93519 0.94446 0.96401 0.96689 0.97187 0.97693 0.98287 1.00421 1.00817 1.02199 1.04184 1.04414 1.06445 1.06662 1.07318 1.08226 1.10172 1.12418 1.14293 1.14878 1.15724 1.17006 1.18772 1.18917 1.20755 1.20952 1.22096 1.24289 1.24750 1.25505 1.26068 1.26619 1.27091 1.29380 1.30456 1.31640 1.33255 1.34232 1.35077 1.35127 1.37838 1.38825 1.39815 1.41208 1.43080 1.43975 1.44555 1.46230 1.46588 1.47305 1.48426 1.48634 1.49779 1.50722 1.52376 1.53352 1.53389 1.54169 1.55394 1.55944 1.56233 1.56692 1.57496 1.58093 1.58500 1.58754 1.60010 1.60355 1.61593 1.62268 1.62865 1.63796 1.64782 1.66192 1.66765 1.67575 1.68905 1.69369 1.70192 1.70620 1.71907 1.72522 1.73348 1.73802 1.75602 1.76725 1.77242 1.78529 1.79688 1.80860 1.80976 1.82582 1.83425 1.84160 1.85159 1.86112 1.87721 1.89082 1.91024 1.92156 1.92468 1.95208 1.95519 1.96655 1.98236 2.00333 2.02906 2.04275 2.05641 2.09316 2.09451 2.10861 2.12252 2.14205 2.15829 2.16530 2.17679 2.18755 2.19554 2.22371 2.23055 2.24149 2.26672 2.27680 2.30121 2.31552 2.34337 2.35726 2.36719 2.38991 2.41212 2.42422 2.43450 2.45102 2.45994 2.46746 2.47727 2.47789 2.48711 2.50285 2.50745 2.51700 2.52768 2.53758 2.54144 2.54659 2.55819 2.56495 2.57208 2.58402 2.59342 2.61168 2.61603 2.62318 2.63317 2.64809 2.65176 2.66484 2.67470 2.68350 2.68871 2.70075 2.71006 2.73259 2.76056 2.76584 2.77635 2.79283 2.80101 2.82263 2.83792 2.86412 2.87581 2.88491 2.89368 2.89591 2.90504 2.91617 2.92297 2.93885 2.94559 2.96417 2.96904 2.97367 2.97982 3.01202 3.01387 3.03926 3.04613 3.07246 3.08632 3.09356 3.10804 3.13934 3.15385 3.16857 3.22611 3.24157 3.25975 3.30570 3.31947 3.38051 3.42230 3.43604 3.46120 3.52185 3.53512 3.61987 3.62998 3.69658 3.76939 3.77591 3.79392 3.80006 3.80363 3.80868 3.81897 3.82368 3.82877 3.83756 3.84453 3.86737 3.89799 3.99999 4.01469 4.03808 4.04731 4.18945 4.24059 4.25129 4.27543 4.87756 4.95816 5.01683 5.03302 5.06754 5.08774 5.10719 5.15846 5.17238 5.20463 5.23916 5.27406 5.31641 5.45903 5.50519 5.62214 5.82728 7.34322 9.81230 13.99586 14.03416 14.13493 23.59943 23.84987 23.89269 23.89742 23.91209 23.93179 23.96713 23.98225 24.00310 24.20127 25.94813 26.20464 26.69356 35.55978 49.90264 49.91308 49.92970 49.96751 50.05383 163.44002 215.81116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.533693 0.113254 -0.078344 -0.215331 -0.180215 -0.204537 -0.174177 0.257370 -0.206626 -0.120314 -1.130356 -0.393183 -0.523008 1.177712 -0.824046 -0.697388 -0.225081 -0.270733 0.146232 0.183762 0.151647 0.176936 0.130640 0.142339 0.166364 0.158817 0.141469 0.144698 0.168512 0.173151 0.200783 0.166121 0.180734 0.172438 0.155035 0.184267 0.217366 -0.00000 2.09269121e-01 1.18132249e+00 -9.79439779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5319 3.0026 -2.4895 3.9365 -117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962 2.5818 1.0184 -3.6002 5.9326 6.3356 0.2962 57.2118 7.7349 -1.2163 -13.5309 48.3081 -16.3555 24.8327 -1.1423 -6.1240 -0.4462 -3466.2770 -2123.7291 -1099.6374 147.6643 -83.7578 27.8221 20.9693 41.5063 -6.2097 -987.3094 -764.7480 -536.2840 -26.8840 -20.0324 11.3031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3322802 3.14E-9 4.931E-6 1.5344448,1.9153498,-3.4497946,4.9602016,3.7136916,-0.2120619 C01 [X(C10H19Cl1N1O5P1)] -0.0237943 1.0690395 -1.1203602 -0.000007445 -0.000005023 0.000003389 0.000006859 -0.000008121 0.000001144 0.000005959 0.000015593 -0.000010828 0.000005319 -0.000002794 0.000000619 -0.000007073 -0.000001949 -0.000002814 -0.000004955 0.000003409 0.000000282 -0.000001276 0.000004496 -0.000001925 -0.000007593 0.000000730 -0.000000004 0.000006237 -0.000000795 -0.000000011 -0.000001712 -0.000001542 0.000005404 -0.000001991 -0.000000769 0.000002693 -0.000002171 -0.000000697 0.000001253 0.000003586 0.000001117 -0.000000246 0.000005867 0.000017409 -0.000006813 -0.000006447 -0.000028752 0.000012697 0.000002725 0.000008199 -0.000002190 0.000010097 0.000002517 0.000000743 0.000005281 -0.000004862 -0.000000895 -0.000000370 0.000001159 0.000001425 -0.000000444 0.000000823 0.000000631 -0.000001338 0.000000895 -0.000000700 0.000001981 0.000002363 -0.000002274 0.000000433 0.000000640 0.000000288 0.000002262 0.000000923 0.000001183 0.000001239 0.000000483 0.000000480 -0.000001652 0.000000798 0.000000401 -0.000000690 0.000001419 0.000001753 -0.000001899 0.000000708 0.000000657 0.000000666 -0.000001445 0.000000437 -0.000005183 -0.000003015 -0.000001780 -0.000001983 -0.000000476 -0.000003044 0.000000412 -0.000000785 -0.000001024 -0.000000780 -0.000000849 -0.000000692 -0.000001148 -0.000000559 -0.000001185 -0.000002341 -0.000000302 0.000000749 -0.000000051 -0.000000669 -0.000001012 -0.000000381 -0.000000276 0.000001205 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3406,-2.2881,1.1437;2.1006,-.1619,-.3548;.6117,-.5564,-.8637;-1.1279,.5943,2.0247;2.504,.7036,-1.631;1.9255,.9587,.7731;2.9532,-1.3031,.0398;-1.8712,1.1395,-.0569;-1.9792,2.5566,.3162;-2.2536,.7695,-1.4247;-1.3976,.2744,.8709;-.6858,3.3163,.0139;-3.7279,.3768,-1.5329;-1.1904,-1.1645,.4501;-.1523,-1.5779,-.2809;.2486,-2.9613,-.6605;3.7423,1.4457,-1.6205;2.0606,.6558,2.1902;-2.8236,2.9807,-.2335;-2.2116,2.6086,1.3795;-2.0361,1.6309,-2.0611;-1.6134,-.0361,-1.776;-.4465,3.2784,-1.0526;-.7837,4.366,.3049;.1466,2.872,.562;-3.932,-.5106,-.9292;-4.378,1.1834,-1.1838;-3.9876,.1546,-2.5718;-.4101,-3.7024,-.2127;.2164,-3.0615,-1.7501;1.2783,-3.1434,-.3421;3.8275,1.8977,-2.6066;4.5887,.7779,-1.4441;3.7068,2.2236,-.8546;2.4206,1.5713,2.657;2.78,-.1516,2.3321;1.081,.3917,2.5861; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Phosphamidon_E CONF74 gas EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3406,-2.2881,1.1437;2.1006,-.1619,-.3548;.6117,-.5564,-.8637;-1.1279,.5943,2.0247;2.504,.7036,-1.631;1.9255,.9587,.7731;2.9532,-1.3031,.0398;-1.8712,1.1395,-.0569;-1.9792,2.5566,.3162;-2.2536,.7695,-1.4247;-1.3976,.2744,.8709;-.6858,3.3163,.0139;-3.7279,.3768,-1.5329;-1.1904,-1.1645,.4501;-.1523,-1.5779,-.2809;.2486,-2.9613,-.6605;3.7423,1.4457,-1.6205;2.0606,.6558,2.1902;-2.8236,2.9807,-.2335;-2.2116,2.6086,1.3795;-2.0361,1.6309,-2.0611;-1.6134,-.0361,-1.776;-.4465,3.2784,-1.0526;-.7837,4.366,.3049;.1466,2.872,.562;-3.932,-.5106,-.9292;-4.378,1.1834,-1.1838;-3.9876,.1546,-2.5718;-.4101,-3.7024,-.2127;.2164,-3.0615,-1.7501;1.2783,-3.1434,-.3421;3.8275,1.8977,-2.6066;4.5887,.7779,-1.4441;3.7068,2.2236,-.8546;2.4206,1.5713,2.657;2.78,-.1516,2.3321;1.081,.3917,2.5861; Optimization Phosphamidon_E CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7511 1.6222 1.5939 1.5996 1.4781 1.4024 1.2274 1.4438 1.4554 1.4693 1.4677 1.3541 1.5302 1.0932 1.0896 1.5296 1.0929 1.0873 1.5134 1.0937 1.0936 1.0912 1.0925 1.0933 1.0937 1.3353 1.4895 1.088 1.0947 1.0931 1.088 1.0925 1.0923 1.0888 1.0907 1.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 96.4966 106.9221 115.1747 102.234 119.1452 114.5684 123.1487 119.3648 122.0463 117.4326 117.9 124.6476 111.5024 107.6539 108.0314 111.1523 110.4472 107.9074 112.4421 106.9844 109.5499 110.6688 110.7591 106.18 123.6706 118.6259 117.7034 111.1229 110.3838 110.0866 108.1937 107.9854 108.9962 110.4557 111.1746 110.3776 108.1674 108.3906 108.1831 114.2064 121.9302 123.5691 115.1888 115.0837 129.5152 111.3958 109.3123 109.5205 109.2391 109.6916 107.6004 105.9077 110.5783 110.0757 109.8549 110.0123 110.3231 105.8496 109.9976 108.7155 110.4032 110.2084 111.4978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 165.1855 -89.8883 38.6627 172.7923 63.86 -63.5868 103.2317 -155.9915 -25.6699 107.9776 -76.8049 176.5341 57.5716 -64.5824 150.5732 31.3001 -91.0467 -89.4728 32.6942 148.9859 88.9839 -148.8491 -32.5574 -91.3154 30.3836 145.0697 90.3426 -147.9585 -33.2724 4.3545 -175.5236 -177.3106 2.8113 60.3623 -179.5959 -59.2235 -59.7654 60.2764 -179.3512 -179.5089 -59.4671 60.9053 -62.8701 57.22 177.278 177.5522 -62.3577 57.7004 60.0685 -179.8414 -59.7833 71.259 -102.6069 -108.8566 77.2775 174.6774 0.2945 -11.9168 173.7004 -177.3647 -56.5471 61.1101 -2.977 117.8405 -124.5022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00131 0.00168 0.00192 0.00265 0.00280 0.00287 0.00379 0.00417 0.00567 0.00628 0.01400 0.01742 0.02137 0.02315 0.04285 0.04341 0.04391 0.04453 0.04493 0.04535 0.04681 0.04897 0.05096 0.05451 0.05759 0.05964 0.07410 0.08117 0.08350 0.08511 0.08560 0.08625 0.08800 0.11560 0.11945 0.12136 0.12220 0.12238 0.12318 0.12349 0.12514 0.13543 0.13570 0.13962 0.14212 0.14430 0.14764 0.14857 0.15611 0.15924 0.16176 0.16512 0.17145 0.17483 0.18526 0.18731 0.18959 0.19165 0.19597 0.20337 0.21269 0.22354 0.23181 0.23554 0.24612 0.26437 0.27044 0.27898 0.28583 0.29133 0.30968 0.32254 0.32735 0.32971 0.33177 0.33249 0.33283 0.33318 0.33365 0.33395 0.33424 0.33450 0.33597 0.33809 0.34033 0.34122 0.34203 0.34335 0.34444 0.34578 0.35275 0.35373 0.35705 0.35821 0.36095 0.39241 0.40834 0.42464 0.45439 0.53813 0.56508 0.62980 0.68830 0.77938 Angle between quadratic step and forces= 74.38 degrees. 1 2 0.00079007 0.00000043 0.00000038 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.30908 3.06552 3.01195 3.02273 2.79325 2.65018 2.31944 2.72833 2.75031 2.77658 2.77348 2.55887 2.89167 2.06587 2.05912 2.89045 2.06532 2.05466 2.85988 2.06682 2.06667 2.06206 2.06445 2.06597 2.06685 2.52327 2.81479 2.05601 2.06872 2.06559 2.05604 2.06448 2.06408 2.05762 2.06108 2.05818 1.68418 1.86614 2.01018 1.78432 2.07948 1.99960 2.14935 2.08331 2.13011 2.04959 2.05774 2.17551 1.94608 1.87891 1.88550 1.93997 1.92767 1.88334 1.96248 1.86723 1.91201 1.93154 1.93311 1.85319 2.15846 2.07041 2.05431 1.93946 1.92656 1.92137 1.88834 1.88470 1.90234 1.92782 1.94036 1.92645 1.88788 1.89177 1.88815 1.99328 2.12808 2.15669 2.01042 2.00859 2.26047 1.94422 1.90786 1.91149 1.90658 1.91448 1.87798 1.84844 1.92996 1.92118 1.91733 1.92008 1.92550 1.84742 1.91982 1.89744 1.92690 1.92350 1.94600 2.88303 -1.56885 0.67479 3.01580 1.11457 -1.10980 1.80173 -2.72256 -0.44802 1.88456 -1.34050 3.08110 1.00481 -1.12718 2.62800 0.54629 -1.58906 -1.56159 0.57062 2.60029 1.55306 -2.59791 -0.56823 -1.59375 0.53029 2.53194 1.57677 -2.58236 -0.58071 0.07600 -3.06346 -3.09465 0.04907 1.05352 -3.13454 -1.03365 -1.04310 1.05202 -3.13027 -3.13302 -1.03790 1.06300 -1.09729 0.99868 3.09409 3.09887 -1.08835 1.00706 1.04839 -3.13882 -1.04342 1.24371 -1.79083 -1.89991 1.34875 3.04870 0.00514 -0.20799 3.03164 -3.09560 -0.98693 1.06657 -0.05196 2.05671 -2.17297 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00002 0.00001 -0.00000 0.00009 -0.00001 0.00004 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00004 0.00005 0.00005 -0.00007 -0.00001 -0.00008 -0.00011 -0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00007 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00005 0.00011 -0.00000 -0.00004 0.00003 -0.00000 0.00006 -0.00002 -0.00007 -0.00003 0.00007 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00004 0.00005 -0.00007 0.00001 0.00009 0.00014 0.00014 0.00040 0.00042 0.00044 0.00047 0.00049 0.00044 -0.00032 -0.00044 -0.00081 -0.00081 -0.00081 0.00065 0.00061 0.00057 0.00030 0.00032 0.00029 0.00013 0.00016 0.00013 -0.00082 -0.00089 -0.00094 -0.00064 -0.00071 -0.00077 -0.00001 -0.00009 -0.00019 -0.00026 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00001 -0.00003 -0.00003 0.00005 0.00004 0.00003 0.00009 0.00008 0.00007 0.00009 0.00012 0.00016 0.00019 -0.00007 0.00009 -0.00010 0.00006 -0.00148 -0.00154 -0.00143 -0.00163 -0.00169 -0.00158 0.00007 0.00001 0.00002 0.00001 -0.00000 0.00009 -0.00001 0.00004 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00004 0.00005 0.00005 -0.00007 -0.00001 -0.00008 -0.00011 -0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00007 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00005 0.00011 -0.00000 -0.00004 0.00003 -0.00000 0.00006 -0.00002 -0.00007 -0.00003 0.00007 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00004 0.00005 -0.00007 0.00001 0.00009 0.00014 0.00014 0.00040 0.00042 0.00044 0.00047 0.00049 0.00044 -0.00032 -0.00044 -0.00081 -0.00081 -0.00081 0.00065 0.00061 0.00057 0.00030 0.00032 0.00029 0.00013 0.00016 0.00013 -0.00082 -0.00089 -0.00094 -0.00064 -0.00071 -0.00077 -0.00001 -0.00009 -0.00019 -0.00026 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 -0.00001 -0.00003 -0.00003 0.00005 0.00004 0.00003 0.00009 0.00008 0.00007 0.00009 0.00012 0.00016 0.00019 -0.00007 0.00009 -0.00010 0.00006 -0.00148 -0.00154 -0.00143 -0.00163 -0.00169 -0.00158 3.30915 3.06553 3.01196 3.02274 2.79324 2.65027 2.31943 2.72838 2.75033 2.77657 2.77349 2.55888 2.89167 2.06588 2.05912 2.89044 2.06531 2.05467 2.85987 2.06682 2.06668 2.06207 2.06445 2.06598 2.06686 2.52327 2.81477 2.05602 2.06873 2.06557 2.05604 2.06448 2.06407 2.05761 2.06107 2.05818 1.68420 1.86610 2.01023 1.78437 2.07941 1.99959 2.14927 2.08320 2.13007 2.04962 2.05775 2.17546 1.94611 1.87891 1.88549 1.93998 1.92767 1.88332 1.96250 1.86719 1.91203 1.93149 1.93318 1.85315 2.15849 2.07039 2.05430 1.93947 1.92657 1.92137 1.88833 1.88470 1.90234 1.92785 1.94032 1.92647 1.88787 1.89176 1.88816 1.99322 2.12803 2.15680 2.01042 2.00855 2.26050 1.94422 1.90792 1.91147 1.90651 1.91445 1.87805 1.84844 1.92996 1.92115 1.91733 1.92009 1.92551 1.84740 1.91982 1.89748 1.92695 1.92343 1.94602 2.88313 -1.56870 0.67493 3.01619 1.11499 -1.10936 1.80220 -2.72207 -0.44758 1.88425 -1.34094 3.08029 1.00400 -1.12798 2.62865 0.54690 -1.58849 -1.56129 0.57094 2.60059 1.55320 -2.59775 -0.56811 -1.59457 0.52940 2.53100 1.57614 -2.58307 -0.58148 0.07599 -3.06355 -3.09484 0.04880 1.05358 -3.13449 -1.03359 -1.04306 1.05206 -3.13023 -3.13297 -1.03784 1.06305 -1.09730 0.99865 3.09405 3.09892 -1.08831 1.00710 1.04848 -3.13875 -1.04334 1.24380 -1.79071 -1.89974 1.34894 3.04863 0.00523 -0.20808 3.03170 -3.09708 -0.98847 1.06514 -0.05359 2.05502 -2.17456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.003794 0.000790 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.875012e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1868.5479789535 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453094028 0.000000 5.146926 0.000000 3.967929 1.622202 0.000000 3.248828 4.081350 3.562741 0.000000 6.333953 1.593854 2.399373 5.154306 0.000000 5.373892 1.599560 2.588567 3.320039 2.485851 0.000000 5.496615 1.478122 2.618463 4.918840 2.649526 2.590276 0.000000 3.662029 4.190243 3.113190 2.276615 4.670150 3.890591 5.408372 0.000000 4.928098 4.948271 4.218461 2.737576 5.227261 4.243655 6.269098 1.469301 0.000000 3.994115 4.579400 3.206578 3.632670 4.762443 4.725516 5.792233 1.467660 2.509946 0.000000 2.744054 3.732330 2.781379 1.227395 4.654668 3.394255 4.701936 1.354098 2.419584 2.499468 0.000000 5.951817 4.471895 4.177477 3.412950 4.439227 3.599072 5.880582 2.479635 1.530206 3.318724 3.239519 0.000000 4.023742 5.970732 4.488935 4.411791 6.241185 6.133264 7.066239 2.491494 3.350895 1.529561 3.349436 4.504188 0.000000 1.751091 3.533323 2.311628 2.361494 4.633530 3.784381 4.166174 2.455461 3.806137 2.895772 1.513382 4.530211 3.570257 0.000000 2.706006 2.662010 1.402413 3.314487 3.752814 3.444200 3.134087 3.223196 4.559328 3.351595 2.511565 4.931960 4.262940 1.335257 0.000000 3.226802 3.370452 2.440619 4.663367 4.411306 4.498148 3.248775 4.655615 6.030237 4.556672 3.940093 6.382466 5.264643 2.555896 1.489525 0.000000 7.654060 2.623296 3.792395 6.142652 1.443772 3.044265 3.306876 5.835315 6.141754 6.037081 5.830805 5.077281 7.546822 5.952598 5.109321 5.705216 0.000000 5.397464 2.673443 3.590974 3.193429 3.847136 1.455404 3.042703 4.554449 4.842013 5.629618 3.720978 4.399685 6.888129 4.112297 3.999113 4.949038 4.239546 0.000000 5.467258 5.842816 4.970844 3.697347 5.959950 5.258849 7.196972 2.080433 1.093211 2.575567 3.252330 2.178055 3.047402 4.507535 5.283798 6.702851 6.884113 5.927508 0.000000 4.904085 5.411010 4.797937 2.376616 5.910095 4.495065 6.615973 2.082618 1.089638 3.353782 2.523906 2.166522 3.970166 4.017857 4.952185 6.421677 6.767731 4.766849 1.764925 0.000000 5.071735 4.820568 3.637133 4.312033 4.653692 4.917175 6.157482 2.070172 2.551835 1.092919 3.293095 2.994930 2.171204 3.851763 4.124782 5.316946 5.798130 5.983944 2.404623 3.581164 0.000000 3.758366 3.978670 2.460515 3.883177 4.185801 4.473441 5.075045 2.098610 3.351631 1.087278 2.673787 3.911928 2.168095 2.531434 2.597528 3.642566 5.559140 5.450555 3.597947 4.160535 1.743245 0.000000 6.276766 4.337140 3.982636 4.139945 3.958526 3.786931 5.808748 2.756117 2.178068 3.114286 3.691737 1.093714 4.406532 4.748863 4.926022 6.290555 4.607378 4.866207 2.531756 3.078884 2.501605 3.587649 0.000000 6.885078 5.408877 5.248064 4.159582 5.288623 4.378161 6.795028 3.423958 2.168721 4.252859 4.175955 1.093637 5.287645 5.547343 6.005897 7.462310 5.720131 5.040831 2.523850 2.506424 3.827125 4.939333 1.771775 0.000000 5.757710 3.723277 3.741972 2.992010 3.881757 2.620957 5.057686 2.730596 2.163138 3.758767 3.037732 1.091198 5.062248 4.253669 4.538809 5.960831 4.441440 3.350510 3.076822 2.509821 3.631118 4.125659 1.767467 1.778666 0.000000 3.160566 6.069891 4.544339 4.220116 6.586930 6.274271 6.997991 2.780374 3.843409 2.168177 3.206150 5.106094 1.092460 3.137871 3.980562 4.853382 7.949824 6.855843 3.728527 4.244918 3.075967 2.513531 5.149767 5.934254 5.504578 0.000000 4.649733 6.668592 5.294025 4.604895 6.913187 6.604115 7.837493 2.748797 3.144814 2.177805 3.732416 4.429029 1.093266 4.282921 5.128000 6.233652 8.136332 7.288257 2.559229 3.646234 2.540624 3.079158 4.456789 5.026323 5.135322 1.770164 0.000000 4.741790 6.487022 4.957452 5.431349 6.582287 6.841019 7.557715 3.431336 4.259584 2.168145 4.309811 5.252097 1.093732 4.323924 4.791515 5.595276 7.894517 7.714214 3.848355 4.978919 2.499761 2.511225 4.960400 6.022976 5.856343 1.773036 1.771371 0.000000 2.750773 4.342748 3.371256 4.897213 5.469573 5.305945 4.139126 5.059986 6.474293 4.986442 4.238372 7.027770 5.421274 2.736605 2.141222 1.087995 6.762276 5.556322 7.105600 6.753473 5.874067 4.163368 7.031287 8.093584 6.643235 4.806693 6.368563 5.765392 0.000000 3.938370 3.728875 2.686511 5.424116 4.407076 5.044719 3.712854 4.987359 6.375958 4.569754 4.538977 6.678444 5.237033 3.227805 2.120290 1.094717 5.723933 5.722336 6.931798 6.916627 5.214300 3.535781 6.412512 7.771093 6.368368 4.938619 6.280848 5.356466 1.779625 0.000000 4.004433 3.092920 2.722017 5.036076 4.238304 4.300029 2.517539 5.323985 6.598098 5.381155 4.506999 6.761119 6.234744 3.261645 2.121683 1.093062 5.363451 4.632365 7.371757 6.944749 6.060921 4.480381 6.687347 7.814200 6.187343 5.867146 7.171084 6.601369 1.783247 1.765456 0.000000 8.344499 3.506316 4.404711 6.906786 2.032076 3.990153 4.244116 6.288965 6.534114 6.296727 6.483011 5.408246 7.781362 6.625722 5.772961 6.340750 1.088008 5.260504 7.144278 7.270839 5.894908 5.833755 4.752731 5.985973 4.953518 8.295906 8.358530 8.007165 7.419509 6.194047 6.086003 0.000000 8.007065 2.874114 4.234889 6.689293 2.094462 3.470097 3.034412 6.617134 7.028545 6.842329 6.438104 6.032406 8.326774 6.384377 5.420388 5.782076 1.092475 4.428813 7.826889 7.587439 6.707937 6.264149 5.635586 6.692987 5.304861 8.632937 8.979715 8.672567 6.824852 5.826789 5.248886 1.784565 0.000000 7.805103 2.918927 4.160303 5.858283 2.088096 2.724396 3.715568 5.738102 5.814829 6.161587 5.729896 4.609008 7.690587 6.096283 5.447305 6.235359 1.092262 3.799812 6.603357 6.337740 5.898074 5.853194 4.289737 5.108657 3.886068 8.113671 8.158096 8.150634 7.244229 6.396592 5.913181 1.786109 1.793159 0.000000 6.313014 3.489574 4.493807 3.734487 4.375690 2.041908 3.923668 5.096223 5.080203 6.257065 4.410352 4.436273 7.535650 5.039314 5.016815 6.022222 4.478806 1.088844 6.151684 4.915855 6.490461 6.205554 4.989589 4.859037 3.354373 7.586201 7.818161 8.391220 6.637784 6.763367 5.703329 5.458070 4.706270 3.796155 0.000000 5.674259 2.771462 3.883079 3.990309 4.063691 2.096061 2.571056 5.385928 5.835077 6.348097 4.446242 5.423286 7.587478 4.509110 4.178566 4.822577 4.370440 1.090674 6.913334 5.782957 6.758120 6.015988 5.799315 6.100671 4.382927 7.470970 8.085861 8.363142 5.409333 5.630551 4.284522 5.448580 4.288956 4.081126 1.789744 0.000000 4.579190 3.161501 3.608337 2.288078 4.461629 2.078865 3.586225 4.032382 4.382197 5.229546 3.016484 4.276762 6.331778 3.484757 3.690521 4.740827 5.088175 1.089142 5.467991 4.148691 5.731336 5.145003 4.889450 4.947291 3.334936 6.188795 6.681286 7.235377 5.178653 5.610207 4.594606 6.064237 5.356877 4.699904 1.786371 1.801790 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6893,-2.1335,.6573;2.0928,-.4328,-.1965;.6248,-.5768,-.8715;-1.2423,.4564,1.9815;2.7159,.5112,-1.3195;1.9399,.5686,1.0414;2.765,-1.7094,.1251;-1.7115,1.3193,-.0724;-1.6904,2.6882,.4608;-1.9993,1.1549,-1.5021;-1.4338,.3034,.7788;-.2944,3.3072,.3619;-3.4917,.9663,-1.7794;-1.3548,-1.0944,.2041;-.3055,-1.5518,-.4833;-.0325,-2.924,-.9945;4.025,1.085,-1.1158;1.9006,.0954,2.4172;-2.4224,3.2743,-.1012;-2.0174,2.6507,1.4995;-1.6227,2.0473,-2.0083;-1.4257,.3189,-1.8949;.0414,3.3581,-.6777;-.2978,4.3219,.7698;.4237,2.703,.9187;-3.8549,.0503,-1.3077;-4.0748,1.8048,-1.3895;-3.6731,.8956,-2.8557;-.8131,-3.621,-.6968;.0301,-2.8976,-2.0871;.9333,-3.2692,-.6164;4.2574,1.6293,-2.0287;4.7671,.3,-.9526;4.0055,1.7711,-.2661;2.3171,.9004,3.0205;2.5043,-.8073,2.5185;.8631,-.085,2.6952; 0.4463091 0.2841374 0.2327055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 542 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33228016073 -1625.33228016 1 1.620470619433e+03 -7.569374761594e+03 2.455069192449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.32D+02 3.84D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 4.08D+01 1.49D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 2.88D-01 5.01D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.24D-03 4.59D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 3.84D-06 1.70D-04. 93 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 7.15D-09 6.45D-06. 28 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 8.21D-12 3.00D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 1.22D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 679 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.973 3.540 180.001 -2.962 0.648 160.129 247.259 0.263 244.072 -12.612 -4.172 249.070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20980.500S Sun Sep 8 18:47:23 2024 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09578 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18029 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23327 -6.68754 -4.85006 -4.84959 -4.84799 -1.12127 -1.06884 -1.05052 -1.04925 -0.98167 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74102 -0.72001 -0.71189 -0.65956 -0.65132 -0.62720 -0.57968 -0.55431 -0.53796 -0.53465 -0.50546 -0.49986 -0.49119 -0.48434 -0.47585 -0.46974 -0.45923 -0.45515 -0.45155 -0.44044 -0.43580 -0.43340 -0.41897 -0.41203 -0.40521 -0.40201 -0.39097 -0.38034 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34291 -0.33248 -0.32526 -0.30868 -0.30456 -0.27455 -0.25467 -0.25133 -0.02822 -0.01018 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03935 0.04495 0.04927 0.05280 0.05912 0.06230 0.06423 0.06483 0.07345 0.07905 0.07958 0.08399 0.08933 0.09136 0.09600 0.10092 0.10322 0.10392 0.11032 0.11132 0.11364 0.11626 0.12115 0.12241 0.12684 0.12775 0.13322 0.13802 0.13907 0.14795 0.15098 0.15377 0.15950 0.16161 0.16408 0.16541 0.16710 0.17258 0.17640 0.18045 0.18237 0.18286 0.18747 0.19140 0.19840 0.19911 0.20139 0.20727 0.20927 0.21347 0.21546 0.21998 0.22353 0.22933 0.23271 0.23714 0.23722 0.24048 0.24864 0.25241 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29504 0.29782 0.30184 0.31462 0.31761 0.32596 0.32874 0.33578 0.33778 0.34147 0.34303 0.34715 0.35770 0.36201 0.36559 0.36645 0.37696 0.38185 0.38776 0.39091 0.40177 0.40593 0.42031 0.42334 0.42414 0.43234 0.44016 0.44391 0.44941 0.45387 0.46249 0.46704 0.47129 0.47897 0.48399 0.48560 0.49200 0.49656 0.49929 0.50303 0.52097 0.52586 0.53360 0.53550 0.54766 0.55303 0.55655 0.56187 0.57168 0.57665 0.58184 0.59401 0.60037 0.60257 0.61208 0.61763 0.62278 0.63139 0.63688 0.64745 0.66217 0.66642 0.66933 0.67453 0.68101 0.68141 0.69569 0.69656 0.70428 0.70868 0.71382 0.71916 0.72625 0.73257 0.74253 0.74504 0.74972 0.75524 0.77101 0.77280 0.77971 0.78207 0.79737 0.81057 0.82087 0.83263 0.84445 0.86823 0.87045 0.88235 0.90621 0.90907 0.92396 0.93519 0.94446 0.96401 0.96689 0.97187 0.97693 0.98287 1.00421 1.00817 1.02199 1.04184 1.04414 1.06445 1.06662 1.07318 1.08226 1.10172 1.12418 1.14293 1.14878 1.15724 1.17006 1.18772 1.18917 1.20755 1.20952 1.22096 1.24289 1.24750 1.25505 1.26068 1.26619 1.27091 1.29380 1.30456 1.31640 1.33255 1.34232 1.35077 1.35127 1.37838 1.38825 1.39815 1.41208 1.43080 1.43975 1.44555 1.46230 1.46588 1.47305 1.48426 1.48634 1.49779 1.50722 1.52376 1.53352 1.53389 1.54169 1.55394 1.55944 1.56233 1.56692 1.57496 1.58093 1.58500 1.58754 1.60010 1.60355 1.61593 1.62268 1.62865 1.63796 1.64782 1.66192 1.66765 1.67575 1.68905 1.69369 1.70192 1.70620 1.71907 1.72522 1.73348 1.73802 1.75602 1.76725 1.77242 1.78529 1.79688 1.80860 1.80976 1.82582 1.83425 1.84160 1.85159 1.86112 1.87721 1.89082 1.91024 1.92156 1.92468 1.95208 1.95519 1.96655 1.98236 2.00333 2.02906 2.04275 2.05641 2.09316 2.09451 2.10861 2.12252 2.14205 2.15829 2.16530 2.17679 2.18755 2.19554 2.22371 2.23055 2.24149 2.26672 2.27680 2.30121 2.31552 2.34337 2.35726 2.36719 2.38991 2.41212 2.42422 2.43450 2.45102 2.45994 2.46746 2.47727 2.47789 2.48711 2.50285 2.50745 2.51700 2.52768 2.53758 2.54144 2.54659 2.55819 2.56495 2.57208 2.58402 2.59342 2.61168 2.61603 2.62318 2.63317 2.64809 2.65176 2.66484 2.67470 2.68350 2.68871 2.70075 2.71006 2.73259 2.76056 2.76584 2.77635 2.79283 2.80101 2.82263 2.83792 2.86412 2.87581 2.88491 2.89368 2.89591 2.90504 2.91617 2.92297 2.93885 2.94559 2.96417 2.96904 2.97367 2.97982 3.01202 3.01387 3.03926 3.04613 3.07246 3.08632 3.09356 3.10804 3.13934 3.15385 3.16857 3.22611 3.24157 3.25975 3.30570 3.31947 3.38051 3.42230 3.43604 3.46120 3.52185 3.53512 3.61987 3.62998 3.69658 3.76939 3.77591 3.79392 3.80006 3.80363 3.80868 3.81897 3.82368 3.82877 3.83756 3.84453 3.86737 3.89799 3.99999 4.01469 4.03808 4.04731 4.18945 4.24059 4.25129 4.27543 4.87756 4.95816 5.01683 5.03302 5.06754 5.08774 5.10719 5.15846 5.17238 5.20463 5.23916 5.27406 5.31641 5.45903 5.50519 5.62214 5.82728 7.34322 9.81230 13.99586 14.03416 14.13493 23.59943 23.84987 23.89269 23.89742 23.91209 23.93179 23.96713 23.98225 24.00310 24.20127 25.94813 26.20464 26.69356 35.55978 49.90264 49.91308 49.92970 49.96751 50.05383 163.44002 215.81116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.533694 0.113254 -0.078344 -0.215331 -0.180215 -0.204537 -0.174177 0.257370 -0.206626 -0.120314 -1.130356 -0.393183 -0.523008 1.177712 -0.824046 -0.697388 -0.225081 -0.270733 0.146232 0.183762 0.151647 0.176936 0.130640 0.142339 0.166364 0.158817 0.141469 0.144698 0.168512 0.173151 0.200783 0.166121 0.180734 0.172438 0.155035 0.184267 0.217366 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O O N C C C C C C C C C C 0.533694 0.113254 -0.078344 -0.215331 -0.180215 -0.204537 -0.174177 0.257370 0.123368 0.208270 -1.130356 0.046159 -0.078025 1.177712 -0.824046 -0.154943 0.294212 0.285935 0.00000 2.09268941e-01 1.18132285e+00 -9.79439976e-01 1.87973345e+02 3.53965432e+00 1.80001245e+02 -2.96206296e+00 6.47975659e-01 1.60129489e+02 0.0005 0.0010 0.0018 1.5698 3.5712 5.3104 19.2846 40.6338 44.2839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2680 40.6336 44.2832 50.5681 61.1689 62.4615 84.9746 88.6938 107.9756 117.9082 121.9060 133.4339 147.6761 158.1699 168.8465 181.2889 193.3809 218.6821 230.4156 241.9994 246.3298 281.8348 291.3419 330.6809 347.0729 365.4297 396.7739 417.3268 445.4885 469.4720 499.6739 521.0850 523.1305 550.7574 628.2128 684.9133 724.4455 747.2387 789.2017 797.1694 814.5655 834.1755 841.3226 947.8851 971.2806 999.0836 1037.9373 1043.8722 1065.3313 1070.9016 1081.1175 1090.4063 1104.8154 1119.6465 1172.6571 1177.4354 1187.3549 1197.5428 1202.3240 1223.7510 1243.8902 1269.8219 1307.9526 1340.5567 1380.0791 1399.9623 1416.2972 1419.8863 1420.9968 1465.3530 1474.4672 1475.3646 1477.1576 1486.8805 1488.1677 1492.7960 1492.8821 1493.9819 1495.5673 1502.0907 1502.5939 1507.0239 1515.9876 1522.1168 1693.5402 1716.3728 3026.1124 3026.9794 3030.7350 3033.3999 3046.7857 3048.0891 3057.8754 3084.6416 3088.2001 3090.0518 3102.5287 3108.2704 3110.8596 3123.5052 3138.2526 3142.5959 3144.7524 3148.1853 3148.2717 4.7851 3.4673 2.9749 3.6785 5.6440 4.0418 3.2167 3.7396 2.9741 1.1215 1.1691 2.4284 2.0389 2.6646 1.9380 4.4665 4.1256 5.5419 1.0676 4.3699 1.3218 4.1789 6.1450 2.8098 4.5009 3.4962 5.9289 7.4630 2.6534 5.3289 8.6630 3.8136 7.1894 5.0179 4.0932 5.2446 8.7628 8.5268 1.4183 1.2354 4.9215 8.1197 2.5402 2.3227 2.8308 6.5614 3.2386 6.1072 1.5752 3.4983 2.8186 1.9809 1.7658 1.7408 1.2612 2.5948 1.2370 1.3910 1.3469 3.7609 2.5983 12.5085 1.5216 1.3203 1.2595 1.2772 1.2563 1.2664 1.2423 2.0187 1.1126 1.1010 1.1321 1.0633 1.0640 1.0447 1.0457 1.0469 1.0511 1.0488 1.0706 1.0639 1.0512 1.2152 9.6371 9.1110 1.0349 1.0364 1.0404 1.0306 1.0672 1.0283 1.0725 1.1017 1.0977 1.1019 1.1000 1.1082 1.0971 1.1027 1.1078 1.0931 1.1046 1.1001 1.1086 0.0010 0.0034 0.0034 0.0055 0.0124 0.0093 0.0137 0.0173 0.0204 0.0092 0.0102 0.0255 0.0262 0.0393 0.0326 0.0865 0.0909 0.1561 0.0334 0.1508 0.0473 0.1956 0.3073 0.1810 0.3194 0.2751 0.5499 0.7658 0.3103 0.6920 1.2744 0.6101 1.1592 0.8968 0.9517 1.4495 2.7096 2.8051 0.5205 0.4626 1.9240 3.3290 1.0594 1.2296 1.5734 3.8588 2.0557 3.9209 1.0533 2.3638 1.9410 1.3877 1.2699 1.2858 1.0218 2.1195 1.0275 1.1754 1.1472 3.3184 2.3687 11.8834 1.5337 1.3980 1.4134 1.4749 1.4848 1.5043 1.4780 2.5540 1.4252 1.4121 1.4554 1.3851 1.3883 1.3716 1.3731 1.3767 1.3852 1.3943 1.4242 1.4236 1.4234 1.6588 16.2850 15.8138 5.5839 5.5951 5.6303 5.5873 5.8367 5.6289 5.9086 6.1761 6.1678 6.1990 6.2383 6.3084 6.2552 6.3386 6.4279 6.3604 6.4360 6.4239 6.4742 0.5000 1.0027 0.2208 1.7548 1.1272 3.6879 0.6292 1.8752 0.9635 0.3956 1.2501 3.8664 0.6282 3.0389 3.0665 0.8918 11.2534 6.2996 0.4787 8.2461 1.4869 0.4504 8.7975 0.7503 8.9161 4.6222 3.9698 19.2805 5.5403 12.8172 26.2506 19.8231 66.3689 2.7217 5.0865 7.4532 25.4475 26.0470 1.5820 6.4860 109.1031 100.3025 45.8027 13.3693 46.0337 455.1944 50.7148 362.6385 21.9584 117.6364 45.4527 13.9326 14.1949 14.0397 1.4944 57.9741 0.3006 23.7206 15.4642 37.4466 29.8595 195.6718 98.0016 21.0785 6.1877 10.8657 6.7098 21.9655 10.3289 114.4499 12.0808 9.3631 11.0147 5.9541 12.5857 2.4138 3.2425 5.4665 4.9108 8.5508 9.0211 12.6224 7.6287 25.8775 402.8826 41.7242 21.4319 23.7066 9.8825 41.6839 31.7543 43.2735 23.0223 21.5780 3.0489 21.6806 24.4710 15.1008 12.7379 12.3546 7.9823 16.2295 12.7244 2.3740 3.9192 -0.02 -0.01 -0.09 0.02 -0.00 0.03 0.01 0.04 0.03 0.02 -0.05 0.01 0.10 -0.14 -0.05 0.08 0.12 -0.06 -0.07 -0.02 0.14 -0.06 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phosphamidon_E CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 544 A 526 A 526 831 544 79 79 1868.5479789535 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453094028 0.000000 5.146926 0.000000 3.967929 1.622202 0.000000 3.248828 4.081350 3.562741 0.000000 6.333953 1.593854 2.399373 5.154306 0.000000 5.373892 1.599560 2.588567 3.320039 2.485851 0.000000 5.496615 1.478122 2.618463 4.918840 2.649526 2.590276 0.000000 3.662029 4.190243 3.113190 2.276615 4.670150 3.890591 5.408372 0.000000 4.928098 4.948271 4.218461 2.737576 5.227261 4.243655 6.269098 1.469301 0.000000 3.994115 4.579400 3.206578 3.632670 4.762443 4.725516 5.792233 1.467660 2.509946 0.000000 2.744054 3.732330 2.781379 1.227395 4.654668 3.394255 4.701936 1.354098 2.419584 2.499468 0.000000 5.951817 4.471895 4.177477 3.412950 4.439227 3.599072 5.880582 2.479635 1.530206 3.318724 3.239519 0.000000 4.023742 5.970732 4.488935 4.411791 6.241185 6.133264 7.066239 2.491494 3.350895 1.529561 3.349436 4.504188 0.000000 1.751091 3.533323 2.311628 2.361494 4.633530 3.784381 4.166174 2.455461 3.806137 2.895772 1.513382 4.530211 3.570257 0.000000 2.706006 2.662010 1.402413 3.314487 3.752814 3.444200 3.134087 3.223196 4.559328 3.351595 2.511565 4.931960 4.262940 1.335257 0.000000 3.226802 3.370452 2.440619 4.663367 4.411306 4.498148 3.248775 4.655615 6.030237 4.556672 3.940093 6.382466 5.264643 2.555896 1.489525 0.000000 7.654060 2.623296 3.792395 6.142652 1.443772 3.044265 3.306876 5.835315 6.141754 6.037081 5.830805 5.077281 7.546822 5.952598 5.109321 5.705216 0.000000 5.397464 2.673443 3.590974 3.193429 3.847136 1.455404 3.042703 4.554449 4.842013 5.629618 3.720978 4.399685 6.888129 4.112297 3.999113 4.949038 4.239546 0.000000 5.467258 5.842816 4.970844 3.697347 5.959950 5.258849 7.196972 2.080433 1.093211 2.575567 3.252330 2.178055 3.047402 4.507535 5.283798 6.702851 6.884113 5.927508 0.000000 4.904085 5.411010 4.797937 2.376616 5.910095 4.495065 6.615973 2.082618 1.089638 3.353782 2.523906 2.166522 3.970166 4.017857 4.952185 6.421677 6.767731 4.766849 1.764925 0.000000 5.071735 4.820568 3.637133 4.312033 4.653692 4.917175 6.157482 2.070172 2.551835 1.092919 3.293095 2.994930 2.171204 3.851763 4.124782 5.316946 5.798130 5.983944 2.404623 3.581164 0.000000 3.758366 3.978670 2.460515 3.883177 4.185801 4.473441 5.075045 2.098610 3.351631 1.087278 2.673787 3.911928 2.168095 2.531434 2.597528 3.642566 5.559140 5.450555 3.597947 4.160535 1.743245 0.000000 6.276766 4.337140 3.982636 4.139945 3.958526 3.786931 5.808748 2.756117 2.178068 3.114286 3.691737 1.093714 4.406532 4.748863 4.926022 6.290555 4.607378 4.866207 2.531756 3.078884 2.501605 3.587649 0.000000 6.885078 5.408877 5.248064 4.159582 5.288623 4.378161 6.795028 3.423958 2.168721 4.252859 4.175955 1.093637 5.287645 5.547343 6.005897 7.462310 5.720131 5.040831 2.523850 2.506424 3.827125 4.939333 1.771775 0.000000 5.757710 3.723277 3.741972 2.992010 3.881757 2.620957 5.057686 2.730596 2.163138 3.758767 3.037732 1.091198 5.062248 4.253669 4.538809 5.960831 4.441440 3.350510 3.076822 2.509821 3.631118 4.125659 1.767467 1.778666 0.000000 3.160566 6.069891 4.544339 4.220116 6.586930 6.274271 6.997991 2.780374 3.843409 2.168177 3.206150 5.106094 1.092460 3.137871 3.980562 4.853382 7.949824 6.855843 3.728527 4.244918 3.075967 2.513531 5.149767 5.934254 5.504578 0.000000 4.649733 6.668592 5.294025 4.604895 6.913187 6.604115 7.837493 2.748797 3.144814 2.177805 3.732416 4.429029 1.093266 4.282921 5.128000 6.233652 8.136332 7.288257 2.559229 3.646234 2.540624 3.079158 4.456789 5.026323 5.135322 1.770164 0.000000 4.741790 6.487022 4.957452 5.431349 6.582287 6.841019 7.557715 3.431336 4.259584 2.168145 4.309811 5.252097 1.093732 4.323924 4.791515 5.595276 7.894517 7.714214 3.848355 4.978919 2.499761 2.511225 4.960400 6.022976 5.856343 1.773036 1.771371 0.000000 2.750773 4.342748 3.371256 4.897213 5.469573 5.305945 4.139126 5.059986 6.474293 4.986442 4.238372 7.027770 5.421274 2.736605 2.141222 1.087995 6.762276 5.556322 7.105600 6.753473 5.874067 4.163368 7.031287 8.093584 6.643235 4.806693 6.368563 5.765392 0.000000 3.938370 3.728875 2.686511 5.424116 4.407076 5.044719 3.712854 4.987359 6.375958 4.569754 4.538977 6.678444 5.237033 3.227805 2.120290 1.094717 5.723933 5.722336 6.931798 6.916627 5.214300 3.535781 6.412512 7.771093 6.368368 4.938619 6.280848 5.356466 1.779625 0.000000 4.004433 3.092920 2.722017 5.036076 4.238304 4.300029 2.517539 5.323985 6.598098 5.381155 4.506999 6.761119 6.234744 3.261645 2.121683 1.093062 5.363451 4.632365 7.371757 6.944749 6.060921 4.480381 6.687347 7.814200 6.187343 5.867146 7.171084 6.601369 1.783247 1.765456 0.000000 8.344499 3.506316 4.404711 6.906786 2.032076 3.990153 4.244116 6.288965 6.534114 6.296727 6.483011 5.408246 7.781362 6.625722 5.772961 6.340750 1.088008 5.260504 7.144278 7.270839 5.894908 5.833755 4.752731 5.985973 4.953518 8.295906 8.358530 8.007165 7.419509 6.194047 6.086003 0.000000 8.007065 2.874114 4.234889 6.689293 2.094462 3.470097 3.034412 6.617134 7.028545 6.842329 6.438104 6.032406 8.326774 6.384377 5.420388 5.782076 1.092475 4.428813 7.826889 7.587439 6.707937 6.264149 5.635586 6.692987 5.304861 8.632937 8.979715 8.672567 6.824852 5.826789 5.248886 1.784565 0.000000 7.805103 2.918927 4.160303 5.858283 2.088096 2.724396 3.715568 5.738102 5.814829 6.161587 5.729896 4.609008 7.690587 6.096283 5.447305 6.235359 1.092262 3.799812 6.603357 6.337740 5.898074 5.853194 4.289737 5.108657 3.886068 8.113671 8.158096 8.150634 7.244229 6.396592 5.913181 1.786109 1.793159 0.000000 6.313014 3.489574 4.493807 3.734487 4.375690 2.041908 3.923668 5.096223 5.080203 6.257065 4.410352 4.436273 7.535650 5.039314 5.016815 6.022222 4.478806 1.088844 6.151684 4.915855 6.490461 6.205554 4.989589 4.859037 3.354373 7.586201 7.818161 8.391220 6.637784 6.763367 5.703329 5.458070 4.706270 3.796155 0.000000 5.674259 2.771462 3.883079 3.990309 4.063691 2.096061 2.571056 5.385928 5.835077 6.348097 4.446242 5.423286 7.587478 4.509110 4.178566 4.822577 4.370440 1.090674 6.913334 5.782957 6.758120 6.015988 5.799315 6.100671 4.382927 7.470970 8.085861 8.363142 5.409333 5.630551 4.284522 5.448580 4.288956 4.081126 1.789744 0.000000 4.579190 3.161501 3.608337 2.288078 4.461629 2.078865 3.586225 4.032382 4.382197 5.229546 3.016484 4.276762 6.331778 3.484757 3.690521 4.740827 5.088175 1.089142 5.467991 4.148691 5.731336 5.145003 4.889450 4.947291 3.334936 6.188795 6.681286 7.235377 5.178653 5.610207 4.594606 6.064237 5.356877 4.699904 1.786371 1.801790 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6893,-2.1335,.6573;2.0928,-.4328,-.1965;.6248,-.5768,-.8715;-1.2423,.4564,1.9815;2.7159,.5112,-1.3195;1.9399,.5686,1.0414;2.765,-1.7094,.1251;-1.7115,1.3193,-.0724;-1.6904,2.6882,.4608;-1.9993,1.1549,-1.5021;-1.4338,.3034,.7788;-.2944,3.3072,.3619;-3.4917,.9663,-1.7794;-1.3548,-1.0944,.2041;-.3055,-1.5518,-.4833;-.0325,-2.924,-.9945;4.025,1.085,-1.1158;1.9006,.0954,2.4172;-2.4224,3.2743,-.1012;-2.0174,2.6507,1.4995;-1.6227,2.0473,-2.0083;-1.4257,.3189,-1.8949;.0414,3.3581,-.6777;-.2978,4.3219,.7698;.4237,2.703,.9187;-3.8549,.0503,-1.3077;-4.0748,1.8048,-1.3895;-3.6731,.8956,-2.8557;-.8131,-3.621,-.6968;.0301,-2.8976,-2.0871;.9333,-3.2692,-.6164;4.2574,1.6293,-2.0287;4.7671,.3,-.9526;4.0055,1.7711,-.2661;2.3171,.9004,3.0205;2.5043,-.8073,2.5185;.8631,-.085,2.6952; 0.4463091 0.2841374 0.2327055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 542 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33228016071 -1625.33228016 1 1.620470620796e+03 -7.569374761768e+03 2.455069191260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT174S Sun Sep 8 18:47:45 2024 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09578 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18029 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23327 -6.68754 -4.85006 -4.84959 -4.84799 -1.12127 -1.06884 -1.05052 -1.04925 -0.98167 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74102 -0.72001 -0.71189 -0.65956 -0.65132 -0.62720 -0.57968 -0.55431 -0.53796 -0.53465 -0.50546 -0.49986 -0.49119 -0.48434 -0.47585 -0.46974 -0.45923 -0.45515 -0.45155 -0.44044 -0.43580 -0.43340 -0.41897 -0.41203 -0.40521 -0.40201 -0.39097 -0.38034 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34291 -0.33248 -0.32526 -0.30868 -0.30456 -0.27455 -0.25467 -0.25133 -0.02822 -0.01018 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03935 0.04495 0.04927 0.05280 0.05912 0.06230 0.06423 0.06483 0.07345 0.07905 0.07958 0.08399 0.08933 0.09136 0.09600 0.10092 0.10322 0.10392 0.11032 0.11132 0.11364 0.11626 0.12115 0.12241 0.12684 0.12775 0.13322 0.13802 0.13907 0.14795 0.15098 0.15377 0.15950 0.16161 0.16408 0.16541 0.16710 0.17258 0.17640 0.18045 0.18237 0.18286 0.18747 0.19140 0.19840 0.19911 0.20139 0.20727 0.20927 0.21347 0.21546 0.21998 0.22353 0.22933 0.23271 0.23714 0.23722 0.24048 0.24864 0.25241 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29504 0.29782 0.30184 0.31462 0.31761 0.32596 0.32874 0.33578 0.33778 0.34147 0.34303 0.34715 0.35770 0.36201 0.36559 0.36645 0.37696 0.38185 0.38776 0.39091 0.40177 0.40593 0.42031 0.42334 0.42414 0.43234 0.44016 0.44391 0.44941 0.45387 0.46249 0.46704 0.47129 0.47897 0.48399 0.48560 0.49200 0.49656 0.49929 0.50303 0.52097 0.52586 0.53360 0.53550 0.54766 0.55303 0.55655 0.56187 0.57168 0.57665 0.58184 0.59401 0.60037 0.60257 0.61208 0.61763 0.62278 0.63139 0.63688 0.64745 0.66217 0.66642 0.66933 0.67453 0.68101 0.68141 0.69569 0.69656 0.70428 0.70868 0.71382 0.71916 0.72625 0.73257 0.74253 0.74504 0.74972 0.75524 0.77101 0.77280 0.77971 0.78207 0.79737 0.81057 0.82087 0.83263 0.84445 0.86823 0.87045 0.88235 0.90621 0.90907 0.92396 0.93519 0.94446 0.96401 0.96689 0.97187 0.97693 0.98287 1.00421 1.00817 1.02199 1.04184 1.04414 1.06445 1.06662 1.07318 1.08226 1.10172 1.12418 1.14293 1.14878 1.15724 1.17006 1.18772 1.18917 1.20755 1.20952 1.22096 1.24289 1.24750 1.25505 1.26068 1.26619 1.27091 1.29380 1.30456 1.31640 1.33255 1.34232 1.35077 1.35127 1.37838 1.38825 1.39815 1.41208 1.43080 1.43975 1.44555 1.46230 1.46588 1.47305 1.48426 1.48634 1.49779 1.50722 1.52376 1.53352 1.53389 1.54169 1.55394 1.55944 1.56233 1.56692 1.57496 1.58093 1.58500 1.58754 1.60010 1.60355 1.61593 1.62268 1.62865 1.63796 1.64782 1.66192 1.66765 1.67575 1.68905 1.69369 1.70192 1.70620 1.71907 1.72522 1.73348 1.73802 1.75602 1.76725 1.77242 1.78529 1.79688 1.80860 1.80976 1.82582 1.83425 1.84160 1.85159 1.86112 1.87721 1.89082 1.91024 1.92156 1.92468 1.95208 1.95519 1.96655 1.98236 2.00333 2.02906 2.04275 2.05641 2.09316 2.09451 2.10861 2.12252 2.14205 2.15829 2.16530 2.17679 2.18755 2.19554 2.22371 2.23055 2.24149 2.26672 2.27680 2.30121 2.31552 2.34337 2.35726 2.36719 2.38991 2.41212 2.42422 2.43450 2.45102 2.45994 2.46746 2.47727 2.47789 2.48711 2.50285 2.50745 2.51700 2.52768 2.53758 2.54144 2.54659 2.55819 2.56495 2.57208 2.58402 2.59342 2.61168 2.61603 2.62318 2.63317 2.64809 2.65176 2.66484 2.67470 2.68350 2.68871 2.70075 2.71006 2.73259 2.76056 2.76584 2.77635 2.79283 2.80101 2.82263 2.83792 2.86412 2.87581 2.88491 2.89368 2.89591 2.90504 2.91617 2.92297 2.93885 2.94559 2.96417 2.96904 2.97367 2.97982 3.01202 3.01387 3.03926 3.04613 3.07246 3.08632 3.09356 3.10804 3.13934 3.15385 3.16857 3.22611 3.24157 3.25975 3.30570 3.31947 3.38051 3.42230 3.43604 3.46120 3.52185 3.53512 3.61987 3.62998 3.69658 3.76939 3.77591 3.79392 3.80006 3.80363 3.80868 3.81897 3.82368 3.82877 3.83756 3.84453 3.86737 3.89799 3.99999 4.01469 4.03808 4.04731 4.18945 4.24059 4.25129 4.27543 4.87756 4.95816 5.01683 5.03302 5.06754 5.08774 5.10719 5.15846 5.17238 5.20463 5.23916 5.27406 5.31641 5.45903 5.50519 5.62214 5.82728 7.34322 9.81230 13.99586 14.03416 14.13493 23.59943 23.84987 23.89269 23.89742 23.91209 23.93179 23.96713 23.98225 24.00310 24.20127 25.94813 26.20464 26.69356 35.55978 49.90264 49.91308 49.92970 49.96751 50.05383 163.44002 215.81116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.533693 0.113254 -0.078344 -0.215331 -0.180215 -0.204537 -0.174177 0.257370 -0.206626 -0.120314 -1.130356 -0.393183 -0.523008 1.177712 -0.824046 -0.697388 -0.225081 -0.270733 0.146232 0.183762 0.151647 0.176936 0.130640 0.142339 0.166364 0.158817 0.141469 0.144698 0.168512 0.173151 0.200783 0.166121 0.180734 0.172438 0.155035 0.184267 0.217366 -0.00000 0.5319 3.0026 -2.4895 3.9365 -117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962 2.5818 1.0184 -3.6002 5.9326 6.3356 0.2962 57.2118 7.7349 -1.2163 -13.5309 48.3081 -16.3555 24.8327 -1.1423 -6.1240 -0.4462 -3466.2770 -2123.7291 -1099.6374 147.6643 -83.7578 27.8221 20.9693 41.5063 -6.2097 -987.3094 -764.7480 -536.2840 -26.8840 -20.0324 11.3031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Phosphamidon_E CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3322802 RMSD=5.258e-09 Dipole=-0.0237941,1.0690392,-1.1203599 Quadrupole=1.5344463,1.9153492,-3.4497955,4.9602002,3.7136923,-0.2120621 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.3405920431 -2.2881013591 1.1437245852 0 2.1006279654 -0.1618794295 -0.354807204 0 0.6116835062 -0.5563803655 -0.8636796482 0 -1.1279030664 0.5942735284 2.0247383821 0 2.5039635397 0.703571187 -1.6310067424 0 1.9254940082 0.9587223323 0.7730988767 0 2.9531629793 -1.3030691085 0.0398017621 0 -1.8712336999 1.1395386891 -0.0568771291 0 -1.979217278 2.5565678076 0.3162344152 0 -2.2535523219 0.7694557346 -1.4246844785 0 -1.3976138174 0.274353761 0.8708729818 0 -0.6857909747 3.3163019734 0.0139362538 0 -3.7278887553 0.3767950284 -1.5328840502 0 -1.1904386271 -1.1645308078 0.4501433332 0 -0.1523390159 -1.5778510244 -0.2809014555 0 0.248622082 -2.9612726908 -0.6604540113 0 3.7423326053 1.4457363985 -1.6205313579 0 2.0606425057 0.6558144624 2.1902022312 0 -2.8235654752 2.9807486818 -0.2335447617 0 -2.2116202527 2.6086127317 1.3795266243 0 -2.0360670351 1.6309217389 -2.0611185004 0 -1.6134102776 -0.0361105121 -1.7760461339 0 -0.4465319052 3.2784434772 -1.0526153456 0 -0.7836943131 4.3659732514 0.3048776726 0 0.1466478381 2.8719772114 0.5619630392 0 -3.9319513411 -0.5105835979 -0.9292396598 0 -4.3780332183 1.1834357439 -1.1837807929 0 -3.9875631024 0.1545655848 -2.5718418381 0 -0.4101408869 -3.7024020744 -0.2126908533 0 0.2164471512 -3.061452385 -1.7501028377 0 1.2782920649 -3.1434483462 -0.3420562283 0 3.8274870175 1.8976897732 -2.6065580641 0 4.5887434244 0.7779304982 -1.4441039258 0 3.7067782014 2.2236249075 -0.854593361 0 2.420630204 1.571300728 2.6569720459 0 2.780004859 -0.1516257078 2.3320762938 0 1.0809751962 0.3917149291 2.586099034 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3406,-2.2881,1.1437;2.1006,-.1619,-.3548;.6117,-.5564,-.8637;-1.1279,.5943,2.0247;2.504,.7036,-1.631;1.9255,.9587,.7731;2.9532,-1.3031,.0398;-1.8712,1.1395,-.0569;-1.9792,2.5566,.3162;-2.2536,.7695,-1.4247;-1.3976,.2744,.8709;-.6858,3.3163,.0139;-3.7279,.3768,-1.5329;-1.1904,-1.1645,.4501;-.1523,-1.5779,-.2809;.2486,-2.9613,-.6605;3.7423,1.4457,-1.6205;2.0606,.6558,2.1902;-2.8236,2.9807,-.2335;-2.2116,2.6086,1.3795;-2.0361,1.6309,-2.0611;-1.6134,-.0361,-1.776;-.4465,3.2784,-1.0526;-.7837,4.366,.3049;.1466,2.872,.562;-3.932,-.5106,-.9292;-4.378,1.1834,-1.1838;-3.9876,.1546,-2.5718;-.4101,-3.7024,-.2127;.2164,-3.0615,-1.7501;1.2783,-3.1434,-.3421;3.8275,1.8977,-2.6066;4.5887,.7779,-1.4441;3.7068,2.2236,-.8546;2.4206,1.5713,2.657;2.78,-.1516,2.3321;1.081,.3917,2.5861; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Phosphamidon_E CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 544 A 526 A 526 831 544 79 79 1868.5479789535 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453094028 0.000000 5.146926 0.000000 3.967929 1.622202 0.000000 3.248828 4.081350 3.562741 0.000000 6.333953 1.593854 2.399373 5.154306 0.000000 5.373892 1.599560 2.588567 3.320039 2.485851 0.000000 5.496615 1.478122 2.618463 4.918840 2.649526 2.590276 0.000000 3.662029 4.190243 3.113190 2.276615 4.670150 3.890591 5.408372 0.000000 4.928098 4.948271 4.218461 2.737576 5.227261 4.243655 6.269098 1.469301 0.000000 3.994115 4.579400 3.206578 3.632670 4.762443 4.725516 5.792233 1.467660 2.509946 0.000000 2.744054 3.732330 2.781379 1.227395 4.654668 3.394255 4.701936 1.354098 2.419584 2.499468 0.000000 5.951817 4.471895 4.177477 3.412950 4.439227 3.599072 5.880582 2.479635 1.530206 3.318724 3.239519 0.000000 4.023742 5.970732 4.488935 4.411791 6.241185 6.133264 7.066239 2.491494 3.350895 1.529561 3.349436 4.504188 0.000000 1.751091 3.533323 2.311628 2.361494 4.633530 3.784381 4.166174 2.455461 3.806137 2.895772 1.513382 4.530211 3.570257 0.000000 2.706006 2.662010 1.402413 3.314487 3.752814 3.444200 3.134087 3.223196 4.559328 3.351595 2.511565 4.931960 4.262940 1.335257 0.000000 3.226802 3.370452 2.440619 4.663367 4.411306 4.498148 3.248775 4.655615 6.030237 4.556672 3.940093 6.382466 5.264643 2.555896 1.489525 0.000000 7.654060 2.623296 3.792395 6.142652 1.443772 3.044265 3.306876 5.835315 6.141754 6.037081 5.830805 5.077281 7.546822 5.952598 5.109321 5.705216 0.000000 5.397464 2.673443 3.590974 3.193429 3.847136 1.455404 3.042703 4.554449 4.842013 5.629618 3.720978 4.399685 6.888129 4.112297 3.999113 4.949038 4.239546 0.000000 5.467258 5.842816 4.970844 3.697347 5.959950 5.258849 7.196972 2.080433 1.093211 2.575567 3.252330 2.178055 3.047402 4.507535 5.283798 6.702851 6.884113 5.927508 0.000000 4.904085 5.411010 4.797937 2.376616 5.910095 4.495065 6.615973 2.082618 1.089638 3.353782 2.523906 2.166522 3.970166 4.017857 4.952185 6.421677 6.767731 4.766849 1.764925 0.000000 5.071735 4.820568 3.637133 4.312033 4.653692 4.917175 6.157482 2.070172 2.551835 1.092919 3.293095 2.994930 2.171204 3.851763 4.124782 5.316946 5.798130 5.983944 2.404623 3.581164 0.000000 3.758366 3.978670 2.460515 3.883177 4.185801 4.473441 5.075045 2.098610 3.351631 1.087278 2.673787 3.911928 2.168095 2.531434 2.597528 3.642566 5.559140 5.450555 3.597947 4.160535 1.743245 0.000000 6.276766 4.337140 3.982636 4.139945 3.958526 3.786931 5.808748 2.756117 2.178068 3.114286 3.691737 1.093714 4.406532 4.748863 4.926022 6.290555 4.607378 4.866207 2.531756 3.078884 2.501605 3.587649 0.000000 6.885078 5.408877 5.248064 4.159582 5.288623 4.378161 6.795028 3.423958 2.168721 4.252859 4.175955 1.093637 5.287645 5.547343 6.005897 7.462310 5.720131 5.040831 2.523850 2.506424 3.827125 4.939333 1.771775 0.000000 5.757710 3.723277 3.741972 2.992010 3.881757 2.620957 5.057686 2.730596 2.163138 3.758767 3.037732 1.091198 5.062248 4.253669 4.538809 5.960831 4.441440 3.350510 3.076822 2.509821 3.631118 4.125659 1.767467 1.778666 0.000000 3.160566 6.069891 4.544339 4.220116 6.586930 6.274271 6.997991 2.780374 3.843409 2.168177 3.206150 5.106094 1.092460 3.137871 3.980562 4.853382 7.949824 6.855843 3.728527 4.244918 3.075967 2.513531 5.149767 5.934254 5.504578 0.000000 4.649733 6.668592 5.294025 4.604895 6.913187 6.604115 7.837493 2.748797 3.144814 2.177805 3.732416 4.429029 1.093266 4.282921 5.128000 6.233652 8.136332 7.288257 2.559229 3.646234 2.540624 3.079158 4.456789 5.026323 5.135322 1.770164 0.000000 4.741790 6.487022 4.957452 5.431349 6.582287 6.841019 7.557715 3.431336 4.259584 2.168145 4.309811 5.252097 1.093732 4.323924 4.791515 5.595276 7.894517 7.714214 3.848355 4.978919 2.499761 2.511225 4.960400 6.022976 5.856343 1.773036 1.771371 0.000000 2.750773 4.342748 3.371256 4.897213 5.469573 5.305945 4.139126 5.059986 6.474293 4.986442 4.238372 7.027770 5.421274 2.736605 2.141222 1.087995 6.762276 5.556322 7.105600 6.753473 5.874067 4.163368 7.031287 8.093584 6.643235 4.806693 6.368563 5.765392 0.000000 3.938370 3.728875 2.686511 5.424116 4.407076 5.044719 3.712854 4.987359 6.375958 4.569754 4.538977 6.678444 5.237033 3.227805 2.120290 1.094717 5.723933 5.722336 6.931798 6.916627 5.214300 3.535781 6.412512 7.771093 6.368368 4.938619 6.280848 5.356466 1.779625 0.000000 4.004433 3.092920 2.722017 5.036076 4.238304 4.300029 2.517539 5.323985 6.598098 5.381155 4.506999 6.761119 6.234744 3.261645 2.121683 1.093062 5.363451 4.632365 7.371757 6.944749 6.060921 4.480381 6.687347 7.814200 6.187343 5.867146 7.171084 6.601369 1.783247 1.765456 0.000000 8.344499 3.506316 4.404711 6.906786 2.032076 3.990153 4.244116 6.288965 6.534114 6.296727 6.483011 5.408246 7.781362 6.625722 5.772961 6.340750 1.088008 5.260504 7.144278 7.270839 5.894908 5.833755 4.752731 5.985973 4.953518 8.295906 8.358530 8.007165 7.419509 6.194047 6.086003 0.000000 8.007065 2.874114 4.234889 6.689293 2.094462 3.470097 3.034412 6.617134 7.028545 6.842329 6.438104 6.032406 8.326774 6.384377 5.420388 5.782076 1.092475 4.428813 7.826889 7.587439 6.707937 6.264149 5.635586 6.692987 5.304861 8.632937 8.979715 8.672567 6.824852 5.826789 5.248886 1.784565 0.000000 7.805103 2.918927 4.160303 5.858283 2.088096 2.724396 3.715568 5.738102 5.814829 6.161587 5.729896 4.609008 7.690587 6.096283 5.447305 6.235359 1.092262 3.799812 6.603357 6.337740 5.898074 5.853194 4.289737 5.108657 3.886068 8.113671 8.158096 8.150634 7.244229 6.396592 5.913181 1.786109 1.793159 0.000000 6.313014 3.489574 4.493807 3.734487 4.375690 2.041908 3.923668 5.096223 5.080203 6.257065 4.410352 4.436273 7.535650 5.039314 5.016815 6.022222 4.478806 1.088844 6.151684 4.915855 6.490461 6.205554 4.989589 4.859037 3.354373 7.586201 7.818161 8.391220 6.637784 6.763367 5.703329 5.458070 4.706270 3.796155 0.000000 5.674259 2.771462 3.883079 3.990309 4.063691 2.096061 2.571056 5.385928 5.835077 6.348097 4.446242 5.423286 7.587478 4.509110 4.178566 4.822577 4.370440 1.090674 6.913334 5.782957 6.758120 6.015988 5.799315 6.100671 4.382927 7.470970 8.085861 8.363142 5.409333 5.630551 4.284522 5.448580 4.288956 4.081126 1.789744 0.000000 4.579190 3.161501 3.608337 2.288078 4.461629 2.078865 3.586225 4.032382 4.382197 5.229546 3.016484 4.276762 6.331778 3.484757 3.690521 4.740827 5.088175 1.089142 5.467991 4.148691 5.731336 5.145003 4.889450 4.947291 3.334936 6.188795 6.681286 7.235377 5.178653 5.610207 4.594606 6.064237 5.356877 4.699904 1.786371 1.801790 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6893,-2.1335,.6573;2.0928,-.4328,-.1965;.6248,-.5768,-.8715;-1.2423,.4564,1.9815;2.7159,.5112,-1.3195;1.9399,.5686,1.0414;2.765,-1.7094,.1251;-1.7115,1.3193,-.0724;-1.6904,2.6882,.4608;-1.9993,1.1549,-1.5021;-1.4338,.3034,.7788;-.2944,3.3072,.3619;-3.4917,.9663,-1.7794;-1.3548,-1.0944,.2041;-.3055,-1.5518,-.4833;-.0325,-2.924,-.9945;4.025,1.085,-1.1158;1.9006,.0954,2.4172;-2.4224,3.2743,-.1012;-2.0174,2.6507,1.4995;-1.6227,2.0473,-2.0083;-1.4257,.3189,-1.8949;.0414,3.3581,-.6777;-.2978,4.3219,.7698;.4237,2.703,.9187;-3.8549,.0503,-1.3077;-4.0748,1.8048,-1.3895;-3.6731,.8956,-2.8557;-.8131,-3.621,-.6968;.0301,-2.8976,-2.0871;.9333,-3.2692,-.6164;4.2574,1.6293,-2.0287;4.7671,.3,-.9526;4.0055,1.7711,-.2661;2.3171,.9004,3.0205;2.5043,-.8073,2.5185;.8631,-.085,2.6952; 0.4463091 0.2841374 0.2327055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 542 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33228016071 -1625.33228016 1 1.620470620796e+03 -7.569374761768e+03 2.455069191260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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 4.9244 251.78 0.0173 0.000 77 80 -0.20183 79 80 0.61785 79 81 -0.21670 -1625.15131308 2 Singlet-A 5.3860 230.20 0.0231 0.000 77 80 0.46311 78 80 -0.42768 79 81 -0.28701 3 Singlet-A 5.4980 225.51 0.0277 0.000 77 80 0.40022 77 81 -0.15449 78 80 0.43872 78 81 0.25642 79 80 0.19272 4 Singlet-A 5.8352 212.48 0.0736 0.000 77 81 0.23815 78 80 -0.14944 78 81 0.61977 79 80 -0.12686 5 Singlet-A 5.9868 207.10 0.0093 0.000 78 82 0.14519 79 81 -0.18412 79 82 0.61769 79 83 0.12065 79 84 -0.12736 6 Singlet-A 6.0298 205.62 0.0409 0.000 77 81 0.37377 78 80 0.23628 78 81 -0.13798 78 82 0.23991 79 80 -0.11397 79 81 -0.34558 79 82 -0.23426 79 84 0.10172 7 Singlet-A 6.0596 204.61 0.0302 0.000 77 81 -0.18273 78 80 -0.11240 78 82 0.59211 78 83 0.18355 79 81 0.19526 8 Singlet-A 6.2785 197.48 0.0607 0.000 77 80 -0.16394 77 81 -0.24350 79 80 -0.10518 79 81 -0.21351 79 82 -0.12064 79 83 0.48190 79 85 -0.26014 9 Singlet-A 6.3410 195.53 0.0661 0.000 77 80 0.11721 77 81 0.20667 78 82 -0.18200 78 83 0.46055 78 84 0.10019 78 85 -0.16054 79 80 0.10065 79 81 0.21744 79 83 0.27061 10 Singlet-A 6.3827 194.25 0.0776 0.000 77 80 -0.11548 77 81 -0.25158 78 82 -0.10677 78 83 0.42619 78 85 -0.11820 79 81 -0.21543 79 83 -0.36855 PT11322.700S Sun Sep 8 19:11:39 2024 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09578 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18029 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23327 -6.68754 -4.85006 -4.84959 -4.84799 -1.12127 -1.06884 -1.05052 -1.04925 -0.98167 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74102 -0.72001 -0.71189 -0.65956 -0.65132 -0.62720 -0.57968 -0.55431 -0.53796 -0.53465 -0.50546 -0.49986 -0.49119 -0.48434 -0.47585 -0.46974 -0.45923 -0.45515 -0.45155 -0.44044 -0.43580 -0.43340 -0.41897 -0.41203 -0.40521 -0.40201 -0.39097 -0.38034 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34291 -0.33248 -0.32526 -0.30868 -0.30456 -0.27455 -0.25467 -0.25133 -0.02822 -0.01018 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03935 0.04495 0.04927 0.05280 0.05912 0.06230 0.06423 0.06483 0.07345 0.07905 0.07958 0.08399 0.08933 0.09136 0.09600 0.10092 0.10322 0.10392 0.11032 0.11132 0.11364 0.11626 0.12115 0.12241 0.12684 0.12775 0.13322 0.13802 0.13907 0.14795 0.15098 0.15377 0.15950 0.16161 0.16408 0.16541 0.16710 0.17258 0.17640 0.18045 0.18237 0.18286 0.18747 0.19140 0.19840 0.19911 0.20139 0.20727 0.20927 0.21347 0.21546 0.21998 0.22353 0.22933 0.23271 0.23714 0.23722 0.24048 0.24864 0.25241 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29504 0.29782 0.30184 0.31462 0.31761 0.32596 0.32874 0.33578 0.33778 0.34147 0.34303 0.34715 0.35770 0.36201 0.36559 0.36645 0.37696 0.38185 0.38776 0.39091 0.40177 0.40593 0.42031 0.42334 0.42414 0.43234 0.44016 0.44391 0.44941 0.45387 0.46249 0.46704 0.47129 0.47897 0.48399 0.48560 0.49200 0.49656 0.49929 0.50303 0.52097 0.52586 0.53360 0.53550 0.54766 0.55303 0.55655 0.56187 0.57168 0.57665 0.58184 0.59401 0.60037 0.60257 0.61208 0.61763 0.62278 0.63139 0.63688 0.64745 0.66217 0.66642 0.66933 0.67453 0.68101 0.68141 0.69569 0.69656 0.70428 0.70868 0.71382 0.71916 0.72625 0.73257 0.74253 0.74504 0.74972 0.75524 0.77101 0.77280 0.77971 0.78207 0.79737 0.81057 0.82087 0.83263 0.84445 0.86823 0.87045 0.88235 0.90621 0.90907 0.92396 0.93519 0.94446 0.96401 0.96689 0.97187 0.97693 0.98287 1.00421 1.00817 1.02199 1.04184 1.04414 1.06445 1.06662 1.07318 1.08226 1.10172 1.12418 1.14293 1.14878 1.15724 1.17006 1.18772 1.18917 1.20755 1.20952 1.22096 1.24289 1.24750 1.25505 1.26068 1.26619 1.27091 1.29380 1.30456 1.31640 1.33255 1.34232 1.35077 1.35127 1.37838 1.38825 1.39815 1.41208 1.43080 1.43975 1.44555 1.46230 1.46588 1.47305 1.48426 1.48634 1.49779 1.50722 1.52376 1.53352 1.53389 1.54169 1.55394 1.55944 1.56233 1.56692 1.57496 1.58093 1.58500 1.58754 1.60010 1.60355 1.61593 1.62268 1.62865 1.63796 1.64782 1.66192 1.66765 1.67575 1.68905 1.69369 1.70192 1.70620 1.71907 1.72522 1.73348 1.73802 1.75602 1.76725 1.77242 1.78529 1.79688 1.80860 1.80976 1.82582 1.83425 1.84160 1.85159 1.86112 1.87721 1.89082 1.91024 1.92156 1.92468 1.95208 1.95519 1.96655 1.98236 2.00333 2.02906 2.04275 2.05641 2.09316 2.09451 2.10861 2.12252 2.14205 2.15829 2.16530 2.17679 2.18755 2.19554 2.22371 2.23055 2.24149 2.26672 2.27680 2.30121 2.31552 2.34337 2.35726 2.36719 2.38991 2.41212 2.42422 2.43450 2.45102 2.45994 2.46746 2.47727 2.47789 2.48711 2.50285 2.50745 2.51700 2.52768 2.53758 2.54144 2.54659 2.55819 2.56495 2.57208 2.58402 2.59342 2.61168 2.61603 2.62318 2.63317 2.64809 2.65176 2.66484 2.67470 2.68350 2.68871 2.70075 2.71006 2.73259 2.76056 2.76584 2.77635 2.79283 2.80101 2.82263 2.83792 2.86412 2.87581 2.88491 2.89368 2.89591 2.90504 2.91617 2.92297 2.93885 2.94559 2.96417 2.96904 2.97367 2.97982 3.01202 3.01387 3.03926 3.04613 3.07246 3.08632 3.09356 3.10804 3.13934 3.15385 3.16857 3.22611 3.24157 3.25975 3.30570 3.31947 3.38051 3.42230 3.43604 3.46120 3.52185 3.53512 3.61987 3.62998 3.69658 3.76939 3.77591 3.79392 3.80006 3.80363 3.80868 3.81897 3.82368 3.82877 3.83756 3.84453 3.86737 3.89799 3.99999 4.01469 4.03808 4.04731 4.18945 4.24059 4.25129 4.27543 4.87756 4.95816 5.01683 5.03302 5.06754 5.08774 5.10719 5.15846 5.17238 5.20463 5.23916 5.27406 5.31641 5.45903 5.50519 5.62214 5.82728 7.34322 9.81230 13.99586 14.03416 14.13493 23.59943 23.84987 23.89269 23.89742 23.91209 23.93179 23.96713 23.98225 24.00310 24.20127 25.94813 26.20464 26.69356 35.55978 49.90264 49.91308 49.92970 49.96751 50.05383 163.44002 215.81116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.533693 0.113254 -0.078344 -0.215331 -0.180215 -0.204537 -0.174177 0.257370 -0.206626 -0.120314 -1.130356 -0.393183 -0.523008 1.177712 -0.824046 -0.697388 -0.225081 -0.270733 0.146232 0.183762 0.151647 0.176936 0.130640 0.142339 0.166364 0.158817 0.141469 0.144698 0.168512 0.173151 0.200783 0.166121 0.180734 0.172438 0.155035 0.184267 0.217366 -0.00000 0.5319 3.0026 -2.4895 3.9365 -117.2628 -118.8262 -123.4448 5.9326 6.3356 0.2962 2.5818 1.0184 -3.6002 5.9326 6.3356 0.2962 57.2118 7.7349 -1.2163 -13.5309 48.3081 -16.3555 24.8327 -1.1423 -6.1240 -0.4462 -3466.2770 -2123.7291 -1099.6374 147.6643 -83.7578 27.8221 20.9693 41.5063 -6.2097 -987.3094 -764.7480 -536.2840 -26.8840 -20.0324 11.3031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3322802 RMSD=4.021e-09 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.3405920431 -2.2881013591 1.1437245852 0 2.1006279654 -0.1618794295 -0.354807204 0 0.6116835062 -0.5563803655 -0.8636796482 0 -1.1279030664 0.5942735284 2.0247383821 0 2.5039635397 0.703571187 -1.6310067424 0 1.9254940082 0.9587223323 0.7730988767 0 2.9531629793 -1.3030691085 0.0398017621 0 -1.8712336999 1.1395386891 -0.0568771291 0 -1.979217278 2.5565678076 0.3162344152 0 -2.2535523219 0.7694557346 -1.4246844785 0 -1.3976138174 0.274353761 0.8708729818 0 -0.6857909747 3.3163019734 0.0139362538 0 -3.7278887553 0.3767950284 -1.5328840502 0 -1.1904386271 -1.1645308078 0.4501433332 0 -0.1523390159 -1.5778510244 -0.2809014555 0 0.248622082 -2.9612726908 -0.6604540113 0 3.7423326053 1.4457363985 -1.6205313579 0 2.0606425057 0.6558144624 2.1902022312 0 -2.8235654752 2.9807486818 -0.2335447617 0 -2.2116202527 2.6086127317 1.3795266243 0 -2.0360670351 1.6309217389 -2.0611185004 0 -1.6134102776 -0.0361105121 -1.7760461339 0 -0.4465319052 3.2784434772 -1.0526153456 0 -0.7836943131 4.3659732514 0.3048776726 0 0.1466478381 2.8719772114 0.5619630392 0 -3.9319513411 -0.5105835979 -0.9292396598 0 -4.3780332183 1.1834357439 -1.1837807929 0 -3.9875631024 0.1545655848 -2.5718418381 0 -0.4101408869 -3.7024020744 -0.2126908533 0 0.2164471512 -3.061452385 -1.7501028377 0 1.2782920649 -3.1434483462 -0.3420562283 0 3.8274870175 1.8976897732 -2.6065580641 0 4.5887434244 0.7779304982 -1.4441039258 0 3.7067782014 2.2236249075 -0.854593361 0 2.420630204 1.571300728 2.6569720459 0 2.780004859 -0.1516257078 2.3320762938 0 1.0809751962 0.3917149291 2.586099034 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3406,-2.2881,1.1437;2.1006,-.1619,-.3548;.6117,-.5564,-.8637;-1.1279,.5943,2.0247;2.504,.7036,-1.631;1.9255,.9587,.7731;2.9532,-1.3031,.0398;-1.8712,1.1395,-.0569;-1.9792,2.5566,.3162;-2.2536,.7695,-1.4247;-1.3976,.2744,.8709;-.6858,3.3163,.0139;-3.7279,.3768,-1.5329;-1.1904,-1.1645,.4501;-.1523,-1.5779,-.2809;.2486,-2.9613,-.6605;3.7423,1.4457,-1.6205;2.0606,.6558,2.1902;-2.8236,2.9807,-.2335;-2.2116,2.6086,1.3795;-2.0361,1.6309,-2.0611;-1.6134,-.0361,-1.776;-.4465,3.2784,-1.0526;-.7837,4.366,.3049;.1466,2.872,.562;-3.932,-.5106,-.9292;-4.378,1.1834,-1.1838;-3.9876,.1546,-2.5718;-.4101,-3.7024,-.2127;.2164,-3.0615,-1.7501;1.2783,-3.1434,-.3421;3.8275,1.8977,-2.6066;4.5887,.7779,-1.4441;3.7068,2.2236,-.8546;2.4206,1.5713,2.657;2.78,-.1516,2.3321;1.081,.3917,2.5861; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phosphamidon_E CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 997 A 889 A 889 1284 997 79 79 1868.5479789535 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453094028 0.000000 5.146926 0.000000 3.967929 1.622202 0.000000 3.248828 4.081350 3.562741 0.000000 6.333953 1.593854 2.399373 5.154306 0.000000 5.373892 1.599560 2.588567 3.320039 2.485851 0.000000 5.496615 1.478122 2.618463 4.918840 2.649526 2.590276 0.000000 3.662029 4.190243 3.113190 2.276615 4.670150 3.890591 5.408372 0.000000 4.928098 4.948271 4.218461 2.737576 5.227261 4.243655 6.269098 1.469301 0.000000 3.994115 4.579400 3.206578 3.632670 4.762443 4.725516 5.792233 1.467660 2.509946 0.000000 2.744054 3.732330 2.781379 1.227395 4.654668 3.394255 4.701936 1.354098 2.419584 2.499468 0.000000 5.951817 4.471895 4.177477 3.412950 4.439227 3.599072 5.880582 2.479635 1.530206 3.318724 3.239519 0.000000 4.023742 5.970732 4.488935 4.411791 6.241185 6.133264 7.066239 2.491494 3.350895 1.529561 3.349436 4.504188 0.000000 1.751091 3.533323 2.311628 2.361494 4.633530 3.784381 4.166174 2.455461 3.806137 2.895772 1.513382 4.530211 3.570257 0.000000 2.706006 2.662010 1.402413 3.314487 3.752814 3.444200 3.134087 3.223196 4.559328 3.351595 2.511565 4.931960 4.262940 1.335257 0.000000 3.226802 3.370452 2.440619 4.663367 4.411306 4.498148 3.248775 4.655615 6.030237 4.556672 3.940093 6.382466 5.264643 2.555896 1.489525 0.000000 7.654060 2.623296 3.792395 6.142652 1.443772 3.044265 3.306876 5.835315 6.141754 6.037081 5.830805 5.077281 7.546822 5.952598 5.109321 5.705216 0.000000 5.397464 2.673443 3.590974 3.193429 3.847136 1.455404 3.042703 4.554449 4.842013 5.629618 3.720978 4.399685 6.888129 4.112297 3.999113 4.949038 4.239546 0.000000 5.467258 5.842816 4.970844 3.697347 5.959950 5.258849 7.196972 2.080433 1.093211 2.575567 3.252330 2.178055 3.047402 4.507535 5.283798 6.702851 6.884113 5.927508 0.000000 4.904085 5.411010 4.797937 2.376616 5.910095 4.495065 6.615973 2.082618 1.089638 3.353782 2.523906 2.166522 3.970166 4.017857 4.952185 6.421677 6.767731 4.766849 1.764925 0.000000 5.071735 4.820568 3.637133 4.312033 4.653692 4.917175 6.157482 2.070172 2.551835 1.092919 3.293095 2.994930 2.171204 3.851763 4.124782 5.316946 5.798130 5.983944 2.404623 3.581164 0.000000 3.758366 3.978670 2.460515 3.883177 4.185801 4.473441 5.075045 2.098610 3.351631 1.087278 2.673787 3.911928 2.168095 2.531434 2.597528 3.642566 5.559140 5.450555 3.597947 4.160535 1.743245 0.000000 6.276766 4.337140 3.982636 4.139945 3.958526 3.786931 5.808748 2.756117 2.178068 3.114286 3.691737 1.093714 4.406532 4.748863 4.926022 6.290555 4.607378 4.866207 2.531756 3.078884 2.501605 3.587649 0.000000 6.885078 5.408877 5.248064 4.159582 5.288623 4.378161 6.795028 3.423958 2.168721 4.252859 4.175955 1.093637 5.287645 5.547343 6.005897 7.462310 5.720131 5.040831 2.523850 2.506424 3.827125 4.939333 1.771775 0.000000 5.757710 3.723277 3.741972 2.992010 3.881757 2.620957 5.057686 2.730596 2.163138 3.758767 3.037732 1.091198 5.062248 4.253669 4.538809 5.960831 4.441440 3.350510 3.076822 2.509821 3.631118 4.125659 1.767467 1.778666 0.000000 3.160566 6.069891 4.544339 4.220116 6.586930 6.274271 6.997991 2.780374 3.843409 2.168177 3.206150 5.106094 1.092460 3.137871 3.980562 4.853382 7.949824 6.855843 3.728527 4.244918 3.075967 2.513531 5.149767 5.934254 5.504578 0.000000 4.649733 6.668592 5.294025 4.604895 6.913187 6.604115 7.837493 2.748797 3.144814 2.177805 3.732416 4.429029 1.093266 4.282921 5.128000 6.233652 8.136332 7.288257 2.559229 3.646234 2.540624 3.079158 4.456789 5.026323 5.135322 1.770164 0.000000 4.741790 6.487022 4.957452 5.431349 6.582287 6.841019 7.557715 3.431336 4.259584 2.168145 4.309811 5.252097 1.093732 4.323924 4.791515 5.595276 7.894517 7.714214 3.848355 4.978919 2.499761 2.511225 4.960400 6.022976 5.856343 1.773036 1.771371 0.000000 2.750773 4.342748 3.371256 4.897213 5.469573 5.305945 4.139126 5.059986 6.474293 4.986442 4.238372 7.027770 5.421274 2.736605 2.141222 1.087995 6.762276 5.556322 7.105600 6.753473 5.874067 4.163368 7.031287 8.093584 6.643235 4.806693 6.368563 5.765392 0.000000 3.938370 3.728875 2.686511 5.424116 4.407076 5.044719 3.712854 4.987359 6.375958 4.569754 4.538977 6.678444 5.237033 3.227805 2.120290 1.094717 5.723933 5.722336 6.931798 6.916627 5.214300 3.535781 6.412512 7.771093 6.368368 4.938619 6.280848 5.356466 1.779625 0.000000 4.004433 3.092920 2.722017 5.036076 4.238304 4.300029 2.517539 5.323985 6.598098 5.381155 4.506999 6.761119 6.234744 3.261645 2.121683 1.093062 5.363451 4.632365 7.371757 6.944749 6.060921 4.480381 6.687347 7.814200 6.187343 5.867146 7.171084 6.601369 1.783247 1.765456 0.000000 8.344499 3.506316 4.404711 6.906786 2.032076 3.990153 4.244116 6.288965 6.534114 6.296727 6.483011 5.408246 7.781362 6.625722 5.772961 6.340750 1.088008 5.260504 7.144278 7.270839 5.894908 5.833755 4.752731 5.985973 4.953518 8.295906 8.358530 8.007165 7.419509 6.194047 6.086003 0.000000 8.007065 2.874114 4.234889 6.689293 2.094462 3.470097 3.034412 6.617134 7.028545 6.842329 6.438104 6.032406 8.326774 6.384377 5.420388 5.782076 1.092475 4.428813 7.826889 7.587439 6.707937 6.264149 5.635586 6.692987 5.304861 8.632937 8.979715 8.672567 6.824852 5.826789 5.248886 1.784565 0.000000 7.805103 2.918927 4.160303 5.858283 2.088096 2.724396 3.715568 5.738102 5.814829 6.161587 5.729896 4.609008 7.690587 6.096283 5.447305 6.235359 1.092262 3.799812 6.603357 6.337740 5.898074 5.853194 4.289737 5.108657 3.886068 8.113671 8.158096 8.150634 7.244229 6.396592 5.913181 1.786109 1.793159 0.000000 6.313014 3.489574 4.493807 3.734487 4.375690 2.041908 3.923668 5.096223 5.080203 6.257065 4.410352 4.436273 7.535650 5.039314 5.016815 6.022222 4.478806 1.088844 6.151684 4.915855 6.490461 6.205554 4.989589 4.859037 3.354373 7.586201 7.818161 8.391220 6.637784 6.763367 5.703329 5.458070 4.706270 3.796155 0.000000 5.674259 2.771462 3.883079 3.990309 4.063691 2.096061 2.571056 5.385928 5.835077 6.348097 4.446242 5.423286 7.587478 4.509110 4.178566 4.822577 4.370440 1.090674 6.913334 5.782957 6.758120 6.015988 5.799315 6.100671 4.382927 7.470970 8.085861 8.363142 5.409333 5.630551 4.284522 5.448580 4.288956 4.081126 1.789744 0.000000 4.579190 3.161501 3.608337 2.288078 4.461629 2.078865 3.586225 4.032382 4.382197 5.229546 3.016484 4.276762 6.331778 3.484757 3.690521 4.740827 5.088175 1.089142 5.467991 4.148691 5.731336 5.145003 4.889450 4.947291 3.334936 6.188795 6.681286 7.235377 5.178653 5.610207 4.594606 6.064237 5.356877 4.699904 1.786371 1.801790 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6893,-2.1335,.6573;2.0928,-.4328,-.1965;.6248,-.5768,-.8715;-1.2423,.4564,1.9815;2.7159,.5112,-1.3195;1.9399,.5686,1.0414;2.765,-1.7094,.1251;-1.7115,1.3193,-.0724;-1.6904,2.6882,.4608;-1.9993,1.1549,-1.5021;-1.4338,.3034,.7788;-.2944,3.3072,.3619;-3.4917,.9663,-1.7794;-1.3548,-1.0944,.2041;-.3055,-1.5518,-.4833;-.0325,-2.924,-.9945;4.025,1.085,-1.1158;1.9006,.0954,2.4172;-2.4224,3.2743,-.1012;-2.0174,2.6507,1.4995;-1.6227,2.0473,-2.0083;-1.4257,.3189,-1.8949;.0414,3.3581,-.6777;-.2978,4.3219,.7698;.4237,2.703,.9187;-3.8549,.0503,-1.3077;-4.0748,1.8048,-1.3895;-3.6731,.8956,-2.8557;-.8131,-3.621,-.6968;.0301,-2.8976,-2.0871;.9333,-3.2692,-.6164;4.2574,1.6293,-2.0287;4.7671,.3,-.9526;4.0055,1.7711,-.2661;2.3171,.9004,3.0205;2.5043,-.8073,2.5185;.8631,-.085,2.6952; 0.4463091 0.2841374 0.2327055 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= 889 RedAO= T EigKep= 1.15D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 987 986 987 987 987 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33726998114 -1625.43318915260 -0.095919171455 -1625.43216818104 0.001020971554 -1625.43514481626 -0.002976635216 -1625.43521954431 -0.000074728054 -1625.43523511620 -0.000015571883 -1625.43523743550 -0.000002319299 -1625.43523760445 -0.000000168955 -1625.43523765080 -0.000000046351 -1625.43523765294 -0.000000002137 -1625.43523765323 -0.000000000290 -1625.43523765312 0.000000000105 -1625.43523765 12 1.620147684921e+03 -7.569793653563e+03 2.455708061438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT9981.900S Sun Sep 8 19:32:32 2024 -101.56197 -77.18795 -19.17732 -19.16782 -19.16107 -19.09478 -19.09094 -14.35209 -10.28396 -10.26291 -10.24037 -10.24019 -10.22127 -10.21609 -10.20862 -10.17793 -10.17154 -10.16365 -9.47646 -7.24055 -7.23156 -7.23125 -6.66393 -4.82708 -4.82661 -4.82430 -1.11327 -1.06332 -1.04639 -1.04394 -0.97147 -0.94683 -0.88381 -0.79341 -0.78044 -0.75779 -0.73671 -0.71781 -0.70833 -0.65805 -0.65069 -0.62315 -0.57714 -0.55037 -0.53609 -0.53083 -0.50297 -0.49899 -0.48919 -0.48244 -0.47466 -0.46812 -0.45765 -0.45382 -0.45079 -0.43918 -0.43401 -0.43160 -0.41668 -0.41063 -0.40519 -0.40033 -0.39059 -0.37923 -0.37833 -0.37506 -0.37233 -0.36776 -0.36098 -0.35541 -0.34880 -0.34210 -0.33110 -0.32399 -0.30741 -0.30304 -0.27348 -0.25458 -0.25025 -0.02748 -0.01026 -0.00835 -0.00007 0.00810 0.01268 0.01570 0.02635 0.03062 0.03260 0.03647 0.03766 0.04439 0.04726 0.05115 0.05755 0.06061 0.06234 0.06278 0.07172 0.07696 0.07781 0.08199 0.08748 0.08954 0.09610 0.09833 0.10105 0.10198 0.10718 0.10819 0.11104 0.11374 0.11852 0.11959 0.12364 0.12529 0.13174 0.13536 0.13755 0.14374 0.14824 0.15050 0.15607 0.15750 0.15906 0.16086 0.16309 0.16726 0.17085 0.17618 0.17680 0.17774 0.18239 0.18454 0.19199 0.19305 0.19752 0.20088 0.20248 0.20595 0.20816 0.21426 0.21806 0.22044 0.22555 0.22948 0.23036 0.23195 0.23875 0.24100 0.24219 0.24639 0.25341 0.25654 0.26062 0.26550 0.26743 0.27134 0.27624 0.27771 0.28381 0.28619 0.29083 0.29846 0.30098 0.30679 0.30823 0.31355 0.31481 0.31899 0.32278 0.32442 0.32837 0.33080 0.33781 0.34173 0.34435 0.34923 0.35071 0.35184 0.35703 0.35995 0.36283 0.36373 0.36707 0.37799 0.38257 0.38598 0.39309 0.39602 0.39681 0.39876 0.40191 0.40686 0.41735 0.41801 0.42661 0.42758 0.43483 0.43602 0.44006 0.44145 0.45016 0.45903 0.46351 0.46605 0.46865 0.47480 0.47625 0.47961 0.48640 0.49088 0.49825 0.50067 0.50418 0.50790 0.51360 0.51780 0.52157 0.52867 0.53480 0.54002 0.54327 0.55064 0.55308 0.56035 0.56423 0.57051 0.57528 0.58550 0.59085 0.59217 0.59545 0.60319 0.60678 0.60908 0.61141 0.61988 0.62183 0.62548 0.62948 0.63643 0.64245 0.64694 0.65425 0.65554 0.66118 0.66429 0.66813 0.66967 0.67470 0.67997 0.68358 0.69322 0.69412 0.70125 0.70378 0.71101 0.71672 0.72199 0.72507 0.72929 0.73635 0.73688 0.75091 0.75229 0.75728 0.76457 0.76897 0.77367 0.78424 0.78642 0.79282 0.80674 0.80955 0.82269 0.82704 0.83275 0.83413 0.83886 0.84670 0.85121 0.86167 0.86274 0.86672 0.87682 0.87958 0.89402 0.89671 0.89815 0.91131 0.91532 0.92133 0.92398 0.93407 0.94488 0.94639 0.94808 0.95376 0.95931 0.97149 0.97404 0.97627 0.98210 0.98876 0.99723 1.00147 1.01191 1.01331 1.01546 1.02414 1.02758 1.03603 1.03808 1.04441 1.05579 1.05666 1.06522 1.06987 1.07538 1.07651 1.08824 1.09527 1.10475 1.11034 1.11171 1.11381 1.12105 1.12328 1.13207 1.13573 1.14146 1.14439 1.15000 1.15415 1.16217 1.16967 1.17292 1.17573 1.18055 1.18303 1.18813 1.19226 1.20072 1.20686 1.20873 1.21466 1.21911 1.22283 1.23062 1.23547 1.23845 1.24608 1.24999 1.25626 1.25905 1.26524 1.27000 1.27682 1.28152 1.28791 1.29248 1.29714 1.30209 1.30784 1.31283 1.31752 1.32090 1.32616 1.33395 1.33522 1.34436 1.35085 1.35630 1.36237 1.36528 1.36683 1.37587 1.37922 1.38156 1.38714 1.39225 1.40341 1.40506 1.40682 1.41138 1.42431 1.42792 1.43605 1.44732 1.44801 1.45490 1.46123 1.46339 1.46908 1.47671 1.48255 1.48906 1.50619 1.51225 1.51879 1.52892 1.53644 1.53982 1.55323 1.56330 1.56794 1.57723 1.58363 1.58555 1.59396 1.60057 1.61798 1.62592 1.64252 1.65530 1.66313 1.66836 1.67488 1.68952 1.70240 1.72150 1.72337 1.73784 1.75169 1.76287 1.77082 1.79221 1.80182 1.81146 1.82993 1.83700 1.83839 1.85298 1.86087 1.87057 1.87812 1.89744 1.90245 1.90958 1.91487 1.91883 1.93367 1.94036 1.94785 1.95450 1.96305 1.97427 1.98361 1.99335 2.00145 2.01558 2.02074 2.02486 2.03306 2.04186 2.05418 2.06111 2.06736 2.07838 2.08053 2.08877 2.09654 2.10523 2.11417 2.11624 2.12260 2.12832 2.13742 2.15572 2.16004 2.16442 2.17452 2.18712 2.19665 2.20738 2.21723 2.22988 2.23355 2.24055 2.26760 2.27023 2.29148 2.29708 2.30332 2.31472 2.32152 2.34082 2.35211 2.36799 2.38383 2.38641 2.39714 2.41193 2.43684 2.45210 2.46435 2.47091 2.49138 2.51750 2.54486 2.56317 2.59235 2.59993 2.62897 2.65459 2.66713 2.67979 2.69100 2.72023 2.75186 2.76229 2.76465 2.77840 2.79040 2.79249 2.80387 2.81942 2.82005 2.83838 2.84347 2.86156 2.87462 2.89202 2.90251 2.91753 2.91954 2.93511 2.93841 2.94125 2.94898 2.95820 2.96475 2.97163 2.97397 2.97910 3.00220 3.00634 3.02226 3.02522 3.03708 3.04274 3.05776 3.06448 3.06841 3.07995 3.09087 3.09917 3.10804 3.12171 3.13914 3.14503 3.15040 3.15596 3.16864 3.18544 3.19129 3.20277 3.21110 3.22906 3.23537 3.24754 3.25384 3.26257 3.27775 3.28958 3.29934 3.30329 3.31545 3.32520 3.33225 3.34241 3.34794 3.35802 3.36034 3.36811 3.37808 3.38239 3.40630 3.42278 3.42937 3.43891 3.45693 3.47497 3.48209 3.49642 3.51722 3.52815 3.53929 3.54320 3.55773 3.56192 3.56719 3.58217 3.59072 3.60072 3.60871 3.61798 3.62390 3.63225 3.63644 3.66276 3.66696 3.67498 3.68653 3.69406 3.69799 3.70707 3.71368 3.72775 3.73042 3.75179 3.75316 3.76915 3.77829 3.79124 3.80691 3.81731 3.82343 3.83259 3.84837 3.85512 3.86503 3.87922 3.90086 3.90533 3.92446 3.93770 3.94506 3.97015 3.97969 4.00870 4.03521 4.04891 4.06924 4.10135 4.10604 4.11984 4.14511 4.16263 4.18059 4.18685 4.21323 4.21944 4.23723 4.24969 4.25441 4.26333 4.27696 4.29079 4.29473 4.30032 4.31188 4.31313 4.32016 4.33138 4.34019 4.34369 4.34775 4.36293 4.36981 4.37691 4.38952 4.40236 4.40578 4.43018 4.43461 4.43921 4.44963 4.46516 4.46810 4.48112 4.48534 4.49897 4.50692 4.51652 4.52262 4.53738 4.54237 4.54424 4.55623 4.57391 4.58922 4.60761 4.62931 4.63584 4.64524 4.65640 4.67622 4.69790 4.70904 4.73455 4.74281 4.74730 4.75635 4.77548 4.79687 4.82600 4.84394 4.86747 4.91692 4.94224 4.99162 5.01870 5.02672 5.04505 5.06836 5.07799 5.08741 5.10130 5.12177 5.13578 5.15904 5.16434 5.17784 5.18513 5.19183 5.21685 5.22900 5.23335 5.24791 5.27838 5.29346 5.29994 5.31792 5.32899 5.34601 5.35439 5.39506 5.40813 5.42633 5.43335 5.44534 5.47183 5.47972 5.50246 5.51904 5.53630 5.55418 5.56344 5.57644 5.59470 5.61009 5.62737 5.63467 5.66630 5.68448 5.70074 5.71530 5.72524 5.75365 5.75932 5.76735 5.77343 5.78627 5.78763 5.79179 5.80823 5.81820 5.82576 5.82627 5.84174 5.85485 5.86252 5.87620 5.90221 5.93262 5.95119 5.97223 5.98893 6.00070 6.02885 6.11584 6.17302 6.27765 6.34301 6.36055 6.40032 6.46510 6.55666 6.63672 6.74147 6.93199 7.20426 7.20918 7.23458 7.23779 7.25943 7.26567 7.28707 7.30219 7.32977 7.33473 7.34632 7.35059 7.37075 7.37544 7.40766 7.43128 7.46662 7.50292 7.51278 7.53309 7.58890 7.64495 7.68107 7.70854 7.71554 7.82774 7.83764 7.91829 7.92490 7.92827 7.94196 7.95160 7.96160 7.96858 7.97696 8.00325 8.06911 8.11011 8.13081 8.15007 8.17749 8.22351 8.29625 8.30476 8.33279 8.34386 8.39977 8.42780 8.48466 8.51249 8.61676 10.09753 10.60946 10.65770 10.92710 11.25342 11.41599 14.17712 14.23125 14.28980 14.37835 14.39669 14.40702 14.42593 14.43298 14.44603 14.45644 14.46989 14.48049 14.50610 14.51949 14.53717 14.56071 14.56428 14.59693 14.65132 14.71844 14.80668 14.82625 14.85720 14.89610 14.91049 15.03266 15.14285 15.19446 24.21852 24.26239 24.28461 24.29079 24.31987 24.48524 24.50408 24.52146 25.20102 25.70085 26.26506 26.99976 28.49307 36.16583 50.13967 50.15180 50.17091 50.24028 50.49782 164.63369 216.11910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.730294 0.377412 -0.433718 -0.647319 -0.306523 -0.320274 -0.361145 -0.155711 -0.094051 -0.222513 -0.114408 -0.427869 -0.462473 0.486001 0.853374 -0.271521 -0.104208 -0.256324 0.142125 0.164997 0.147958 0.202181 0.141407 0.140688 0.213052 0.182008 0.136626 0.143535 0.168381 0.165668 0.189503 0.151957 0.176313 0.168665 0.149721 0.180183 0.226597 -0.00000 0.4389 3.0936 -2.5801 4.0521 -117.3330 -118.3983 -122.7025 5.7666 5.9966 0.2148 2.1450 1.0796 -3.2246 5.7666 5.9966 0.2148 54.9823 6.9832 -2.0852 -12.2308 47.1599 -16.0586 24.9572 -1.2199 -5.5653 -0.3803 -3469.4168 -2122.1716 -1098.5145 138.4659 -82.0562 24.7523 19.8536 36.2977 -6.4477 -985.5850 -762.5103 -535.7296 -26.0053 -19.4427 11.7183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Phosphamidon_E CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4352377 RMSD=5.177e-09 Dipole=-0.0674571,1.0957123,-1.1560207 Quadrupole=1.2105177,1.9095219,-3.1200396,4.7648537,3.5442542,-0.2502655 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.3405920431 -2.2881013591 1.1437245852 0 2.1006279654 -0.1618794295 -0.354807204 0 0.6116835062 -0.5563803655 -0.8636796482 0 -1.1279030664 0.5942735284 2.0247383821 0 2.5039635397 0.703571187 -1.6310067424 0 1.9254940082 0.9587223323 0.7730988767 0 2.9531629793 -1.3030691085 0.0398017621 0 -1.8712336999 1.1395386891 -0.0568771291 0 -1.979217278 2.5565678076 0.3162344152 0 -2.2535523219 0.7694557346 -1.4246844785 0 -1.3976138174 0.274353761 0.8708729818 0 -0.6857909747 3.3163019734 0.0139362538 0 -3.7278887553 0.3767950284 -1.5328840502 0 -1.1904386271 -1.1645308078 0.4501433332 0 -0.1523390159 -1.5778510244 -0.2809014555 0 0.248622082 -2.9612726908 -0.6604540113 0 3.7423326053 1.4457363985 -1.6205313579 0 2.0606425057 0.6558144624 2.1902022312 0 -2.8235654752 2.9807486818 -0.2335447617 0 -2.2116202527 2.6086127317 1.3795266243 0 -2.0360670351 1.6309217389 -2.0611185004 0 -1.6134102776 -0.0361105121 -1.7760461339 0 -0.4465319052 3.2784434772 -1.0526153456 0 -0.7836943131 4.3659732514 0.3048776726 0 0.1466478381 2.8719772114 0.5619630392 0 -3.9319513411 -0.5105835979 -0.9292396598 0 -4.3780332183 1.1834357439 -1.1837807929 0 -3.9875631024 0.1545655848 -2.5718418381 0 -0.4101408869 -3.7024020744 -0.2126908533 0 0.2164471512 -3.061452385 -1.7501028377 0 1.2782920649 -3.1434483462 -0.3420562283 0 3.8274870175 1.8976897732 -2.6065580641 0 4.5887434244 0.7779304982 -1.4441039258 0 3.7067782014 2.2236249075 -0.854593361 0 2.420630204 1.571300728 2.6569720459 0 2.780004859 -0.1516257078 2.3320762938 0 1.0809751962 0.3917149291 2.586099034