Gaussian 16 GINC-HAMILTON17 ALCAMI Optimization Methamidophos CONF4 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 37 37 218 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(C2H8NO2PS)] C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 133.06566099999998 0 1 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5413,.1235,.7496;.3706,.5009,.028;.82,-.9746,-.4128;.4388,1.5309,-1.0434;1.3122,.8672,1.3306;-2.3893,-.371,-.783;2.0592,-1.1582,-1.1097;1.2939,1.8256,1.6532;1.3742,.2018,2.089;-2.0165,-1.3242,-1.1482;-2.2872,.3915,-1.5519;-3.4439,-.4785,-.5362;2.0872,-2.1958,-1.4345;2.9089,-.9677,-.4546;2.1258,-.5135,-1.9867; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488787/Gau-2461113.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488787/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Methamidophos CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.0781 1.82 1.6041 1.4878 1.6485 1.4335 1.0114 1.0108 1.0867 1.0878 1.0884 1.0876 1.0898 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 100.6992 100.7268 114.7054 106.9515 115.2153 105.1603 112.8902 119.5767 116.8855 118.7901 112.6791 111.1875 111.1667 106.6999 110.1906 108.7858 108.6896 106.8392 111.0659 111.5921 109.0353 108.7997 109.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -66.4746 57.8885 -176.1082 68.2078 -54.9562 -173.3105 173.4835 49.4697 -75.4915 -84.1336 56.3899 169.3564 -50.1201 42.95 -176.5265 -171.7532 69.4471 -52.944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 225 A 218 A 344 225 516.1727664018 15 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= 218 RedAO= T EigKep= 2.12D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Berny optimization. local minimum Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00213 0.00302 0.00631 0.01630 0.02907 0.09527 0.09855 0.10221 0.10412 0.10706 0.11645 0.12434 0.13871 0.15898 0.15919 0.15957 0.15998 0.16046 0.16481 0.17045 0.19606 0.21572 0.22280 0.24526 0.25078 0.27242 0.34742 0.34848 0.35018 0.35090 0.35153 0.35579 0.38967 0.40576 0.45788 0.46012 0.49107 0.85181 -1.06399475e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.98217 3.48429 3.04767 2.83499 3.13412 2.75531 1.91727 1.91814 2.05808 2.05800 2.06006 2.05575 2.06235 2.06106 1.74252 1.77168 1.99642 1.89164 1.99942 1.82915 1.95898 2.09717 2.01970 2.04138 1.96247 1.92668 1.92686 1.84742 1.93452 1.91313 1.91325 1.84393 1.92596 1.92073 1.92050 1.92239 1.92869 -1.20621 0.95657 -3.12650 1.09064 -1.05439 -3.12358 2.95409 0.79334 -1.36124 -1.40022 0.97500 3.00190 -0.90606 0.82155 -3.08641 3.10471 1.02939 -1.10365 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00006 -0.00007 -0.00007 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00010 -0.00011 -0.00010 -0.00013 -0.00013 -0.00013 -0.00030 -0.00031 -0.00029 0.00021 -0.00005 0.00019 -0.00007 0.00022 -0.00004 0.00058 0.00058 0.00058 -0.00002 0.00004 0.00006 0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00005 -0.00007 0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00008 -0.00011 -0.00008 -0.00020 -0.00020 -0.00021 0.00021 0.00019 0.00019 0.00002 -0.00012 0.00003 -0.00010 0.00007 -0.00006 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00007 0.00006 0.00008 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00005 -0.00002 -0.00006 -0.00000 0.00001 0.00008 -0.00010 -0.00014 -0.00006 -0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00002 -0.00019 -0.00022 -0.00018 -0.00033 -0.00033 -0.00033 -0.00008 -0.00013 -0.00010 0.00023 -0.00017 0.00022 -0.00017 0.00029 -0.00010 0.00059 0.00058 0.00060 3.98216 3.48431 3.04774 2.83505 3.13420 2.75526 1.91729 1.91815 2.05809 2.05800 2.06006 2.05575 2.06235 2.06107 1.74256 1.77170 1.99647 1.89162 1.99936 1.82914 1.95899 2.09725 2.01960 2.04124 1.96241 1.92668 1.92686 1.84737 1.93453 1.91315 1.91328 1.84392 1.92596 1.92075 1.92051 1.92239 1.92867 -1.20640 0.95635 -3.12668 1.09032 -1.05472 -3.12391 2.95401 0.79322 -1.36135 -1.40000 0.97484 3.00213 -0.90623 0.82184 -3.08651 3.10530 1.02997 -1.10306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.000994 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.534017e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1073 1.8438 1.6128 1.5002 1.6585 1.458 1.0146 1.015 1.0891 1.089 1.0901 1.0879 1.0913 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.8392 101.51 114.3865 108.3832 114.5581 104.8025 112.2412 120.1589 115.7205 116.9625 112.4412 110.3908 110.4012 105.8495 110.8401 109.6145 109.6209 105.6495 110.3497 110.0496 110.0363 110.1446 110.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 -69.1106 54.8076 -179.1354 62.4892 -60.412 -178.9679 169.257 45.4552 -77.9935 -80.227 55.8635 171.9963 -51.9132 47.0715 -176.838 177.8867 58.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0107578669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5413,.1235,.7496;.3706,.5009,.028;.82,-.9746,-.4128;.4388,1.5309,-1.0434;1.3122,.8672,1.3306;-2.3893,-.371,-.783;2.0592,-1.1582,-1.1097;1.2939,1.8256,1.6532;1.3742,.2018,2.089;-2.0165,-1.3242,-1.1481;-2.2872,.3915,-1.552;-3.4439,-.4785,-.5362;2.0872,-2.1958,-1.4345;2.9089,-.9677,-.4546;2.1258,-.5135,-1.9867; 0.000000 2.078090 0.000000 2.851756 1.604108 0.000000 3.019351 1.487807 2.611554 0.000000 3.005588 1.648483 2.583362 2.615155 0.000000 1.819980 3.005843 3.286460 3.418121 4.438683 0.000000 4.250088 2.626456 1.433542 3.140252 3.258072 4.529416 0.000000 3.428133 2.290930 3.511932 2.844159 1.011406 4.932130 4.137879 0.000000 3.209454 2.311717 2.819568 3.528853 1.010758 4.768705 3.542634 1.683122 0.000000 2.433705 3.226844 2.951005 3.767134 4.693270 1.086717 4.079232 5.359775 4.929976 0.000000 2.434179 3.093922 3.580286 2.998031 4.635888 1.087762 4.635563 5.015342 5.167056 1.783301 0.000000 2.373908 3.978454 4.294437 4.401208 5.283644 1.088418 5.574520 5.705164 5.528923 1.768447 1.768232 0.000000 4.828628 3.515370 2.035003 4.093698 4.198586 4.877888 1.087602 5.131724 4.321097 4.205010 5.083673 5.860885 0.000000 4.737694 2.972043 2.089417 3.562515 3.017157 5.341881 1.089758 3.854057 3.192624 4.986789 5.481983 6.372227 1.773013 0.000000 4.619548 2.858073 2.096353 2.813379 3.684042 4.674949 1.090469 4.405863 4.205607 4.303326 4.525753 5.755573 1.770989 1.779620 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.626,.4061,-.486;-.3282,.3793,.2204;-.9205,-.8735,-.5876;-.4532,.2952,1.7006;-1.0865,1.6987,-.4133;2.2565,-1.1552,.2048;-2.2416,-1.3454,-.2923;-.9686,2.5743,.079;-1.1031,1.8151,-1.4172;1.7827,-2.0125,-.2657;2.1156,-1.193,1.2828;3.3234,-1.1834,-.0087;-2.3744,-2.2744,-.8419;-2.9954,-.6289,-.6178;-2.3674,-1.5457,.7722; 2.5754077 1.4269747 1.2311657 -88.85629 -77.18128 -19.16166 -19.10040 -14.32477 -10.22014 -10.19475 -7.94402 -6.66496 -5.90756 -5.90406 -5.89800 -4.82741 -4.82625 -4.82545 -1.07850 -0.99493 -0.89693 -0.79612 -0.71990 -0.65886 -0.58406 -0.53001 -0.51204 -0.48653 -0.46707 -0.44677 -0.42818 -0.42501 -0.40882 -0.36452 -0.35599 -0.33368 -0.31684 -0.31103 -0.30013 -0.25735 -0.00753 -0.00148 0.01882 0.02888 0.03566 0.04085 0.05114 0.05659 0.06412 0.06737 0.07144 0.07284 0.09021 0.09286 0.09590 0.10529 0.11529 0.11694 0.12058 0.12710 0.14220 0.14551 0.15907 0.16248 0.17369 0.18810 0.19304 0.20107 0.20931 0.21841 0.22204 0.23822 0.25373 0.26376 0.26774 0.27553 0.28147 0.29215 0.30262 0.30835 0.31433 0.32407 0.33034 0.34385 0.35043 0.36707 0.37603 0.40424 0.43513 0.45628 0.46532 0.50025 0.50893 0.53420 0.55166 0.58047 0.62289 0.62661 0.63323 0.63898 0.68187 0.68590 0.69829 0.71329 0.73617 0.74877 0.77520 0.78732 0.80986 0.81618 0.86030 0.87697 0.88803 0.91451 0.95415 0.96634 1.01761 1.02551 1.03314 1.04183 1.10981 1.11493 1.13076 1.14583 1.14638 1.16826 1.20735 1.21311 1.26521 1.27793 1.33494 1.45253 1.46121 1.47361 1.54404 1.55362 1.56805 1.56884 1.59183 1.61077 1.62117 1.62261 1.62915 1.66389 1.68647 1.70751 1.72344 1.74707 1.78893 1.83609 1.86186 1.87112 1.90035 1.92129 1.97206 2.01494 2.03432 2.06419 2.12576 2.17583 2.21332 2.21843 2.40159 2.42697 2.43849 2.46110 2.48124 2.48607 2.49285 2.50066 2.52674 2.53445 2.55087 2.60337 2.62992 2.68205 2.77036 2.77813 2.83948 2.84358 2.84768 2.86614 2.93421 2.95837 2.98027 3.04577 3.08296 3.10878 3.11930 3.19857 3.32880 3.56030 3.74321 3.74842 3.78832 3.81090 3.88700 4.01051 4.29198 4.71047 4.98347 5.02191 5.06113 5.08704 5.21981 5.47984 7.21207 7.89088 13.93648 13.98903 14.06893 17.32324 17.41524 17.44331 23.91167 23.92212 35.54361 49.87059 49.89991 163.31581 189.06510 1-A. -0.8225 -0.0261 -4.0651 4.1475 -48.9143 -47.0325 -66.1206 -2.5637 4.8072 -3.8259 5.1082 6.9899 -12.0981 -2.5637 4.8072 -3.8259 -3.5490 15.6363 -20.2412 -12.9358 -20.9556 -3.1166 -2.3484 1.4309 -4.3637 1.7886 -749.1362 -327.3856 -270.8837 0.5506 9.0655 -14.8124 1.9101 21.5397 -16.8913 -187.8430 -178.6430 -97.2907 -0.7094 7.3005 -4.7044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; 0.000000 2.107273 0.000000 2.897907 1.612759 0.000000 3.049889 1.500213 2.619691 0.000000 3.065229 1.658505 2.591983 2.623892 0.000000 1.843806 3.027890 3.358691 3.399780 4.491163 0.000000 4.314817 2.662641 1.458046 3.138725 3.314635 4.577122 0.000000 3.442410 2.289217 3.520481 2.854084 1.014578 4.936089 4.206335 0.000000 3.245568 2.303802 2.813214 3.531721 1.015035 4.819104 3.607265 1.686982 0.000000 2.446435 3.173124 2.956069 3.642817 4.694710 1.089090 4.040267 5.319419 4.952038 0.000000 2.446544 3.151920 3.724502 3.013822 4.687848 1.089046 4.758400 5.003317 5.215730 1.793335 0.000000 2.384518 4.002859 4.331321 4.419744 5.340365 1.090135 5.594876 5.724655 5.568233 1.780902 1.780935 0.000000 4.884904 3.538899 2.040847 4.146624 4.168136 5.006392 1.087855 5.122103 4.259362 4.278769 5.326232 5.940473 0.000000 4.787277 2.920918 2.103244 3.396046 3.009627 5.362522 1.091346 3.841560 3.274262 4.956316 5.517300 6.385038 1.785494 0.000000 4.646212 2.947663 2.099007 2.888862 3.860849 4.592097 1.090667 4.616499 4.366905 4.069996 4.541807 5.650720 1.786116 1.792908 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6566,.4055,-.4986;-.327,.3834,.2124;-.9605,-.8311,-.6388;-.4502,.2331,1.7;-1.0984,1.7407,-.3473;2.2674,-1.1777,.2225;-2.2767,-1.357,-.2968;-.9146,2.5955,.1673;-1.1025,1.8865,-1.3519;1.7072,-2.0197,-.1816;2.1979,-1.1518,1.309;3.313,-1.2568,-.0757;-2.4844,-2.1299,-1.0337;-3.0285,-.5685,-.3598;-2.2583,-1.7883,.7048; 2.5416554 1.3956978 1.2037283 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 -3.23580438e-01 -1.02652687e-02 -1.59931591e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 -0.006564774 0.000864338 0.008725107 -0.002145226 -0.003517882 0.009407697 -0.003887678 -0.002513164 0.000867114 0.002276460 0.008319440 -0.009387362 0.005119173 0.002749241 0.000441106 -0.004331190 -0.001915463 -0.006689796 0.011718115 -0.004378358 -0.007544064 -0.000222285 0.002097141 -0.000014019 -0.000493445 -0.002829102 0.001326777 0.001648696 -0.001560890 -0.000134209 0.000608241 0.001446870 -0.000549630 -0.001315498 0.000195334 0.001379199 -0.001134903 -0.001162546 0.000484652 0.000364433 0.000772738 0.002179507 -0.001640118 0.001432303 -0.000492079 0.011718115 0.004120660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1026.01079949161 -1026.01080013667 -0.000000645056 -1026.01080013699 -0.000000000329 -1026.01080014641 -0.000000009417 -1026.01080014652 -0.000000000112 -1026.01080014655 -0.000000000028 -1026.01080014656 -0.000000000004 -1026.01080015 7 1.023768793996e+03 -3.453985310412e+03 8.927219666088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 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) PT5040.700S 2024-09-17T01:12:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.086447 0.588961 -0.288201 -0.519178 -0.747668 -0.635006 -0.339548 0.336419 0.331664 0.216697 0.215537 0.209089 0.179807 0.181660 0.183322 -0.00000 -88.85928 -77.18410 -19.16066 -19.10054 -14.32711 -10.22280 -10.19763 -7.94611 -6.66684 -5.90971 -5.90631 -5.90008 -4.82933 -4.82819 -4.82738 -1.07006 -0.98946 -0.89577 -0.79100 -0.71798 -0.65778 -0.58204 -0.52699 -0.50781 -0.48328 -0.46374 -0.44516 -0.42854 -0.42444 -0.40692 -0.36557 -0.35524 -0.33265 -0.31566 -0.30972 -0.30146 -0.25829 -0.01157 -0.00353 0.01540 0.02645 0.03465 0.03846 0.05011 0.05552 0.06380 0.06641 0.06887 0.07009 0.08959 0.09259 0.09451 0.10310 0.11397 0.11653 0.11970 0.12528 0.14276 0.14459 0.15539 0.16221 0.17252 0.18408 0.18762 0.19705 0.20500 0.21697 0.21928 0.23340 0.25587 0.26484 0.26823 0.27757 0.27827 0.29328 0.29957 0.30730 0.31756 0.32335 0.32888 0.34040 0.34941 0.36333 0.37304 0.40202 0.43353 0.45154 0.46579 0.49694 0.50720 0.52852 0.54337 0.57853 0.62169 0.62808 0.63385 0.64508 0.67757 0.68432 0.69165 0.70681 0.72913 0.74654 0.77392 0.78367 0.80117 0.81329 0.85185 0.87401 0.88238 0.90729 0.94818 0.97124 1.01166 1.01430 1.03094 1.03275 1.09752 1.11386 1.12739 1.14043 1.14587 1.16108 1.20239 1.21800 1.27604 1.28398 1.34179 1.44714 1.45099 1.46243 1.53905 1.54978 1.55725 1.56893 1.58255 1.60682 1.61210 1.61886 1.62594 1.66020 1.68990 1.70479 1.72292 1.74901 1.78431 1.83149 1.84816 1.87066 1.89801 1.91786 1.96173 1.99006 2.01084 2.05159 2.12391 2.16744 2.20318 2.21337 2.40301 2.42615 2.44127 2.45810 2.48569 2.48963 2.49718 2.50315 2.52658 2.54064 2.54415 2.59562 2.62642 2.66994 2.76196 2.76927 2.83167 2.84367 2.85221 2.86759 2.92557 2.94204 2.96554 3.02478 3.06365 3.08488 3.10155 3.16903 3.31601 3.54479 3.73774 3.73903 3.78496 3.80763 3.89393 3.98613 4.27807 4.69625 4.98962 5.01824 5.06158 5.08517 5.20781 5.44018 7.19546 7.87214 13.93145 13.98304 14.04218 17.31904 17.41078 17.43729 23.90206 23.91186 35.53366 49.86899 49.89839 163.29492 189.04509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.094624 0.593648 -0.299566 -0.544012 -0.739679 -0.635975 -0.334211 0.334965 0.330148 0.218218 0.216822 0.209971 0.182410 0.185588 0.187050 -0.00000 -2.74629756e-01 2.02050677e-02 -1.55956882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6980 0.0514 -3.9640 4.0253 -48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856 5.1167 7.4895 -12.6062 -2.2152 4.7938 -3.3856 -4.3665 16.1317 -19.8701 -12.6031 -22.5675 -3.4656 -1.9614 1.9216 -3.8027 1.3066 -763.1078 -332.9290 -273.9290 1.4963 9.0067 -12.5444 1.9828 22.4718 -14.0770 -191.8699 -181.9829 -96.7071 0.9509 7.4314 -3.5529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1026.0108001 3.461E-9 1.76E-5 4.4192471,-5.299172,0.8799249,-1.5401128,3.7636893,6.9051063 C01 [X(C2H8N1O2P1S1)] 0.3038226 -1.1927373 0.9965712 0.000011919 -0.000017199 0.000014444 -0.000035925 -0.000005474 0.000044258 0.000029280 -0.000022453 -0.000025012 -0.000006331 0.000034907 -0.000037091 0.000011805 0.000012665 0.000018880 -0.000013956 -0.000021121 -0.000018114 -0.000006713 0.000012558 0.000001939 -0.000015515 0.000000430 0.000002955 -0.000001010 -0.000005785 -0.000004918 0.000008171 -0.000011338 0.000003590 -0.000004124 -0.000014808 0.000011563 0.000005972 -0.000026250 0.000014077 0.000010694 0.000019148 -0.000011111 0.000004012 0.000022856 -0.000009328 0.000001719 0.000021864 -0.000006133 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; Gaussian 16 GINC-HAMILTON17 ALCAMI Optimization Methamidophos CONF4 water EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; Optimization Methamidophos CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1073 1.8438 1.6128 1.5002 1.6585 1.458 1.0146 1.015 1.0891 1.089 1.0901 1.0879 1.0913 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.8392 101.51 114.3865 108.3832 114.5581 104.8025 112.2412 120.1589 115.7205 116.9625 112.4412 110.3908 110.4012 105.8495 110.8401 109.6145 109.6209 105.6495 110.3497 110.0496 110.0363 110.1446 110.5059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -69.1106 54.8076 -179.1354 62.4892 -60.412 -178.9679 169.257 45.4552 -77.9935 -80.227 55.8635 171.9963 -51.9132 47.0715 -176.838 177.8867 58.9796 -63.2346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00172 0.00223 0.00274 0.00527 0.00940 0.07572 0.07720 0.07821 0.08314 0.08323 0.08949 0.09585 0.10262 0.10895 0.11184 0.12080 0.13266 0.13486 0.13810 0.14576 0.16014 0.17946 0.18512 0.18817 0.19821 0.25158 0.30073 0.33506 0.33833 0.34292 0.34311 0.34313 0.34960 0.35002 0.35592 0.45362 0.45529 0.54791 Angle between quadratic step and forces= 79.41 degrees. 1 2 0.00052489 0.00000015 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.98217 3.48429 3.04767 2.83499 3.13412 2.75531 1.91727 1.91814 2.05808 2.05800 2.06006 2.05575 2.06235 2.06106 1.74252 1.77168 1.99642 1.89164 1.99942 1.82915 1.95898 2.09717 2.01970 2.04138 1.96247 1.92668 1.92686 1.84742 1.93452 1.91313 1.91325 1.84393 1.92596 1.92073 1.92050 1.92239 1.92869 -1.20621 0.95657 -3.12650 1.09064 -1.05439 -3.12358 2.95409 0.79334 -1.36124 -1.40022 0.97500 3.00190 -0.90606 0.82155 -3.08641 3.10471 1.02939 -1.10365 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 0.00011 0.00009 0.00009 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00004 0.00002 0.00006 -0.00003 -0.00007 -0.00004 0.00006 0.00007 -0.00009 -0.00022 -0.00004 -0.00004 -0.00005 -0.00010 0.00004 0.00004 0.00009 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00047 -0.00052 -0.00042 -0.00040 -0.00040 -0.00043 0.00013 0.00009 0.00009 0.00071 0.00026 0.00072 0.00027 0.00080 0.00036 0.00074 0.00073 0.00075 -0.00008 0.00009 0.00011 0.00009 0.00009 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00004 0.00002 0.00006 -0.00003 -0.00007 -0.00004 0.00006 0.00007 -0.00009 -0.00022 -0.00004 -0.00004 -0.00005 -0.00010 0.00004 0.00004 0.00009 -0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00047 -0.00052 -0.00042 -0.00040 -0.00040 -0.00043 0.00013 0.00009 0.00009 0.00071 0.00026 0.00072 0.00027 0.00080 0.00036 0.00074 0.00073 0.00075 3.98209 3.48438 3.04778 2.83508 3.13421 2.75523 1.91728 1.91815 2.05808 2.05798 2.06005 2.05575 2.06235 2.06107 1.74256 1.77170 1.99648 1.89161 1.99935 1.82911 1.95904 2.09724 2.01962 2.04116 1.96243 1.92665 1.92682 1.84733 1.93457 1.91318 1.91334 1.84392 1.92597 1.92077 1.92051 1.92238 1.92865 -1.20668 0.95606 -3.12693 1.09024 -1.05479 -3.12401 2.95422 0.79343 -1.36115 -1.39952 0.97527 3.00262 -0.90578 0.82235 -3.08605 3.10545 1.03012 -1.10290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001235 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.476579e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1073 1.8438 1.6128 1.5002 1.6585 1.458 1.0146 1.015 1.0891 1.089 1.0901 1.0879 1.0913 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.8392 101.51 114.3865 108.3832 114.5581 104.8025 112.2412 120.1589 115.7205 116.9625 112.4412 110.3908 110.4012 105.8495 110.8401 109.6145 109.6209 105.6495 110.3497 110.0496 110.0363 110.1446 110.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 -69.1106 54.8076 -179.1354 62.4892 -60.412 -178.9679 169.257 45.4552 -77.9935 -80.227 55.8635 171.9963 -51.9132 47.0715 -176.838 177.8867 58.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 511.4848053182 15 15 15 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 -0.0108003230 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.107273 0.000000 2.897907 1.612759 0.000000 3.049889 1.500213 2.619691 0.000000 3.065229 1.658505 2.591983 2.623892 0.000000 1.843806 3.027890 3.358691 3.399780 4.491163 0.000000 4.314817 2.662641 1.458046 3.138725 3.314635 4.577122 0.000000 3.442410 2.289217 3.520481 2.854084 1.014578 4.936089 4.206335 0.000000 3.245568 2.303802 2.813214 3.531721 1.015035 4.819104 3.607265 1.686982 0.000000 2.446435 3.173124 2.956069 3.642817 4.694710 1.089090 4.040267 5.319419 4.952038 0.000000 2.446544 3.151920 3.724502 3.013822 4.687848 1.089046 4.758400 5.003317 5.215730 1.793335 0.000000 2.384518 4.002859 4.331321 4.419744 5.340365 1.090135 5.594876 5.724655 5.568233 1.780902 1.780935 0.000000 4.884904 3.538899 2.040847 4.146624 4.168136 5.006392 1.087855 5.122103 4.259362 4.278769 5.326232 5.940473 0.000000 4.787277 2.920918 2.103244 3.396046 3.009627 5.362522 1.091346 3.841560 3.274262 4.956316 5.517300 6.385038 1.785494 0.000000 4.646212 2.947663 2.099007 2.888862 3.860849 4.592097 1.090667 4.616499 4.366905 4.069996 4.541807 5.650720 1.786116 1.792908 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6566,.4055,-.4986;-.327,.3834,.2124;-.9605,-.8311,-.6388;-.4502,.2331,1.7;-1.0984,1.7407,-.3473;2.2674,-1.1777,.2225;-2.2767,-1.357,-.2968;-.9146,2.5955,.1673;-1.1025,1.8865,-1.3519;1.7072,-2.0197,-.1816;2.1979,-1.1518,1.309;3.313,-1.2568,-.0757;-2.4844,-2.1299,-1.0337;-3.0285,-.5685,-.3598;-2.2583,-1.7883,.7048; 2.5416554 1.3956978 1.2037283 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01080014655 -1026.01080015 1 1.023768793121e+03 -3.453985302525e+03 8.927219595966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4625 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=293357235. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.40D-14 2.08D-09 XBig12= 7.43D+01 3.15D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.40D-14 2.08D-09 XBig12= 9.10D+00 5.71D-01. 45 vectors produced by pass 2 Test12= 1.40D-14 2.08D-09 XBig12= 1.15D-01 4.79D-02. 45 vectors produced by pass 3 Test12= 1.40D-14 2.08D-09 XBig12= 5.12D-04 2.73D-03. 45 vectors produced by pass 4 Test12= 1.40D-14 2.08D-09 XBig12= 1.88D-06 1.74D-04. 33 vectors produced by pass 5 Test12= 1.40D-14 2.08D-09 XBig12= 2.36D-09 5.59D-06. 9 vectors produced by pass 6 Test12= 1.40D-14 2.08D-09 XBig12= 3.35D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.08D-09 XBig12= 5.35D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 270 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.403 -7.129 107.501 -2.897 -3.039 102.095 125.768 -6.488 109.361 -5.574 -4.089 108.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2003.700S 2024-09-17T01:16:48.000 -88.85928 -77.18410 -19.16066 -19.10054 -14.32711 -10.22280 -10.19763 -7.94611 -6.66684 -5.90971 -5.90631 -5.90008 -4.82933 -4.82819 -4.82738 -1.07006 -0.98946 -0.89577 -0.79100 -0.71798 -0.65778 -0.58204 -0.52699 -0.50781 -0.48328 -0.46374 -0.44516 -0.42854 -0.42444 -0.40692 -0.36557 -0.35524 -0.33265 -0.31566 -0.30972 -0.30146 -0.25829 -0.01157 -0.00353 0.01540 0.02645 0.03465 0.03846 0.05011 0.05552 0.06380 0.06641 0.06887 0.07009 0.08959 0.09259 0.09451 0.10310 0.11397 0.11653 0.11970 0.12528 0.14276 0.14459 0.15539 0.16221 0.17252 0.18408 0.18762 0.19705 0.20500 0.21697 0.21928 0.23340 0.25587 0.26484 0.26823 0.27757 0.27827 0.29328 0.29957 0.30730 0.31756 0.32335 0.32888 0.34040 0.34941 0.36333 0.37304 0.40202 0.43353 0.45154 0.46579 0.49694 0.50720 0.52852 0.54337 0.57853 0.62169 0.62808 0.63385 0.64508 0.67757 0.68432 0.69165 0.70681 0.72913 0.74654 0.77392 0.78367 0.80117 0.81329 0.85185 0.87401 0.88238 0.90729 0.94818 0.97124 1.01166 1.01430 1.03094 1.03275 1.09752 1.11386 1.12739 1.14043 1.14587 1.16108 1.20239 1.21800 1.27604 1.28398 1.34179 1.44714 1.45099 1.46243 1.53905 1.54978 1.55725 1.56893 1.58255 1.60682 1.61210 1.61886 1.62594 1.66020 1.68990 1.70479 1.72292 1.74901 1.78431 1.83149 1.84816 1.87066 1.89801 1.91786 1.96173 1.99006 2.01084 2.05159 2.12391 2.16744 2.20318 2.21337 2.40301 2.42615 2.44127 2.45810 2.48569 2.48963 2.49718 2.50315 2.52658 2.54064 2.54415 2.59562 2.62642 2.66994 2.76196 2.76927 2.83167 2.84367 2.85221 2.86759 2.92557 2.94204 2.96554 3.02478 3.06365 3.08488 3.10155 3.16903 3.31601 3.54479 3.73774 3.73903 3.78496 3.80763 3.89393 3.98613 4.27807 4.69625 4.98962 5.01824 5.06158 5.08517 5.20781 5.44018 7.19546 7.87214 13.93145 13.98304 14.04218 17.31904 17.41078 17.43729 23.90206 23.91186 35.53366 49.86899 49.89839 163.29492 189.04509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.094624 0.593647 -0.299567 -0.544012 -0.739679 -0.635975 -0.334211 0.334965 0.330148 0.218218 0.216822 0.209971 0.182410 0.185588 0.187050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S P O O N C C 0.094624 0.593647 -0.299567 -0.544012 -0.074566 0.009036 0.220837 0.00000 -2.74629540e-01 2.02053964e-02 -1.55956801e+00 1.25403334e+02 -7.12925019e+00 1.07500523e+02 -2.89698939e+00 -3.03854163e+00 1.02094908e+02 -24.6965 -21.7882 -10.8780 -0.0026 -0.0024 -0.0020 42.8975 67.6016 106.8567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9182 67.3458 106.8048 123.6065 144.7378 180.3086 230.2923 261.3419 295.3280 379.6821 399.5042 415.4796 515.8001 572.7713 671.7654 731.4731 881.8605 982.1644 987.6270 994.7022 998.1215 1163.0159 1166.4089 1187.2723 1356.7571 1451.0106 1458.1454 1465.7277 1474.0720 1478.3637 1547.8520 3049.3828 3056.3171 3132.5120 3149.7807 3155.6511 3158.2257 3519.2360 3613.7090 3.3667 2.1184 1.2592 1.2354 2.4420 4.0160 1.8068 3.8320 3.2499 4.2741 3.0654 9.9527 1.4656 7.5353 6.7022 7.1329 5.0484 1.3227 1.2253 1.8661 2.4116 2.1180 2.2976 1.3830 1.1444 1.0498 1.0514 1.1293 1.0469 1.0454 1.1086 1.0290 1.0283 1.1093 1.1065 1.1096 1.1071 1.0479 1.0987 0.0035 0.0057 0.0085 0.0111 0.0301 0.0769 0.0565 0.1542 0.1670 0.3630 0.2883 1.0123 0.2297 1.4565 1.7820 2.2486 2.3132 0.7518 0.7042 1.0878 1.4156 1.6879 1.8417 1.1486 1.2411 1.3022 1.3171 1.4294 1.3403 1.3461 1.5649 5.6377 5.6595 6.4135 6.4678 6.5101 6.5062 7.6469 8.4538 6.6196 10.5490 1.1181 5.7702 21.1764 8.0641 48.9657 5.8736 17.1733 18.8030 30.1503 82.7461 186.9138 553.7203 10.3119 138.9555 210.9602 72.6579 44.6936 254.2653 208.5257 240.1038 219.9544 44.4519 10.0997 15.8836 23.7935 1.9143 15.7041 22.5484 120.0242 45.1452 18.6738 24.2314 2.3507 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4.4192478,-5.2991723,0.8799245,-1.5401129,3.7636869,6.9051051 C01 [X(C2H8N1O2P1S1)] 0.3038224 -1.1927365 0.996571 -0.870432 -0.1569385 0.0082067 -0.1693183 -0.3484905 0.0208286 0.0502759 0.0414097 -0.3121796 3.4691209 0.17279 0.0783589 -0.1687897 2.939323 0.103527 -0.1688987 -0.1169012 2.7954149 -1.6531657 0.4760138 0.4223499 0.6512207 -1.439941 -0.3792596 0.6028619 -0.2938909 -1.0772177 -1.2189801 -0.1526132 0.091921 -0.1066668 -1.428585 0.346539 0.2261276 0.4597212 -1.42263 -1.4307572 -0.1885313 -0.4201987 -0.0997039 -0.8421262 -0.1505348 -0.3751897 -0.1666924 -1.255617 -0.0167498 0.0266846 0.1852832 0.0212292 0.0479386 0.0696664 0.2680652 0.0937097 0.23143 0.9342096 -0.2475674 -0.3474725 -0.0694275 0.3027227 0.0379294 -0.3929462 0.1471554 0.5862255 0.3606915 0.0526344 -0.0111506 0.0925222 0.3136237 0.0667274 -0.0220885 -0.0353783 0.2448317 0.4017926 -0.0419622 0.03451 -0.0922345 0.2506023 -0.0719853 -0.004138 0.0194453 0.265504 0.0642981 0.0486381 -0.0284792 0.0415293 0.0014138 -0.092958 -0.0819226 -0.0971534 -0.0243169 0.104403 -0.0256041 -0.0532805 -0.0315039 0.0125883 0.0534009 -0.1048048 0.0339644 -0.0619297 -0.0666702 -0.0474495 -0.0003621 -0.0536475 0.1315347 -0.018746 -0.0613313 -0.0296368 0.0350785 0.0239601 0.0130789 0.0532005 0.0497592 -0.0990176 -0.0398306 0.0649042 -0.018557 0.0926222 -0.1081762 -0.0036222 -0.0003975 -0.0738778 0.0837971 -0.053736 -0.063177 -0.0788398 -0.0010461 0.0064555 0.0744488 -0.0124892 0.0089093 0.0746161 0.1084316 0.0622621 0.0416441 -0.09617 126.8912706|5.1562156|100.4844553|1.5399675|1.3184958|107.6230383 0.000011914 -0.000017210 0.000014450 -0.000035960 -0.000005367 0.000044216 0.000029287 -0.000022501 -0.000025005 -0.000006329 0.000034880 -0.000037072 0.000011816 0.000012644 0.000018888 -0.000013952 -0.000021114 -0.000018099 -0.000006680 0.000012556 0.000001921 -0.000015517 0.000000435 0.000002957 -0.000001009 -0.000005790 -0.000004912 0.000008172 -0.000011342 0.000003586 -0.000004125 -0.000014808 0.000011559 0.000005973 -0.000026250 0.000014075 0.000010690 0.000019146 -0.000011109 0.000004009 0.000022856 -0.000009324 0.000001713 0.000021866 -0.000006130 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Methamidophos CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 225 A 218 A 218 344 225 37 37 511.4848053182 15 15 15 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 -0.0108003230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.107273 0.000000 2.897907 1.612759 0.000000 3.049889 1.500213 2.619691 0.000000 3.065229 1.658505 2.591983 2.623892 0.000000 1.843806 3.027890 3.358691 3.399780 4.491163 0.000000 4.314817 2.662641 1.458046 3.138725 3.314635 4.577122 0.000000 3.442410 2.289217 3.520481 2.854084 1.014578 4.936089 4.206335 0.000000 3.245568 2.303802 2.813214 3.531721 1.015035 4.819104 3.607265 1.686982 0.000000 2.446435 3.173124 2.956069 3.642817 4.694710 1.089090 4.040267 5.319419 4.952038 0.000000 2.446544 3.151920 3.724502 3.013822 4.687848 1.089046 4.758400 5.003317 5.215730 1.793335 0.000000 2.384518 4.002859 4.331321 4.419744 5.340365 1.090135 5.594876 5.724655 5.568233 1.780902 1.780935 0.000000 4.884904 3.538899 2.040847 4.146624 4.168136 5.006392 1.087855 5.122103 4.259362 4.278769 5.326232 5.940473 0.000000 4.787277 2.920918 2.103244 3.396046 3.009627 5.362522 1.091346 3.841560 3.274262 4.956316 5.517300 6.385038 1.785494 0.000000 4.646212 2.947663 2.099007 2.888862 3.860849 4.592097 1.090667 4.616499 4.366905 4.069996 4.541807 5.650720 1.786116 1.792908 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6566,.4055,-.4986;-.327,.3834,.2124;-.9605,-.8311,-.6388;-.4502,.2331,1.7;-1.0984,1.7407,-.3473;2.2674,-1.1777,.2225;-2.2767,-1.357,-.2968;-.9146,2.5955,.1673;-1.1025,1.8865,-1.3519;1.7072,-2.0197,-.1816;2.1979,-1.1518,1.309;3.313,-1.2568,-.0757;-2.4844,-2.1299,-1.0337;-3.0285,-.5685,-.3598;-2.2583,-1.7883,.7048; 2.5416554 1.3956978 1.2037283 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01080014654 -1026.01080015 1 1.023768794112e+03 -3.453985303270e+03 8.927219593510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 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. PT53.500S 2024-09-17T01:16:56.000 -88.85928 -77.18410 -19.16066 -19.10054 -14.32711 -10.22280 -10.19763 -7.94611 -6.66684 -5.90971 -5.90631 -5.90008 -4.82933 -4.82819 -4.82738 -1.07006 -0.98946 -0.89577 -0.79100 -0.71798 -0.65778 -0.58204 -0.52699 -0.50781 -0.48328 -0.46374 -0.44516 -0.42854 -0.42444 -0.40692 -0.36557 -0.35524 -0.33265 -0.31566 -0.30972 -0.30146 -0.25829 -0.01157 -0.00353 0.01540 0.02645 0.03465 0.03846 0.05011 0.05552 0.06380 0.06641 0.06887 0.07009 0.08959 0.09259 0.09451 0.10310 0.11397 0.11653 0.11970 0.12528 0.14276 0.14459 0.15539 0.16221 0.17252 0.18408 0.18762 0.19705 0.20500 0.21697 0.21928 0.23340 0.25587 0.26484 0.26823 0.27757 0.27827 0.29328 0.29957 0.30730 0.31756 0.32335 0.32888 0.34040 0.34941 0.36333 0.37304 0.40202 0.43353 0.45154 0.46579 0.49694 0.50720 0.52852 0.54337 0.57853 0.62169 0.62808 0.63385 0.64508 0.67757 0.68432 0.69165 0.70681 0.72913 0.74654 0.77392 0.78367 0.80117 0.81329 0.85185 0.87401 0.88238 0.90729 0.94818 0.97124 1.01166 1.01430 1.03094 1.03275 1.09752 1.11386 1.12739 1.14043 1.14587 1.16108 1.20239 1.21800 1.27604 1.28398 1.34179 1.44714 1.45099 1.46243 1.53905 1.54978 1.55725 1.56893 1.58255 1.60682 1.61210 1.61886 1.62593 1.66020 1.68990 1.70479 1.72292 1.74901 1.78431 1.83149 1.84816 1.87066 1.89801 1.91786 1.96173 1.99006 2.01084 2.05159 2.12391 2.16744 2.20318 2.21337 2.40301 2.42615 2.44127 2.45810 2.48569 2.48963 2.49718 2.50315 2.52658 2.54064 2.54415 2.59562 2.62642 2.66994 2.76196 2.76927 2.83167 2.84367 2.85221 2.86759 2.92557 2.94204 2.96554 3.02478 3.06365 3.08488 3.10155 3.16903 3.31601 3.54479 3.73774 3.73903 3.78496 3.80763 3.89393 3.98613 4.27807 4.69625 4.98962 5.01824 5.06158 5.08517 5.20781 5.44018 7.19546 7.87214 13.93145 13.98304 14.04218 17.31904 17.41078 17.43729 23.90206 23.91186 35.53366 49.86899 49.89839 163.29492 189.04509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.094624 0.593648 -0.299566 -0.544012 -0.739679 -0.635975 -0.334211 0.334965 0.330148 0.218218 0.216822 0.209971 0.182410 0.185588 0.187050 0.00000 -0.6980 0.0514 -3.9640 4.0253 -48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856 5.1167 7.4895 -12.6062 -2.2152 4.7938 -3.3856 -4.3665 16.1317 -19.8701 -12.6031 -22.5675 -3.4656 -1.9614 1.9216 -3.8027 1.3066 -763.1078 -332.9290 -273.9290 1.4963 9.0067 -12.5444 1.9828 22.4718 -14.0770 -191.8699 -181.9829 -96.7071 0.9509 7.4314 -3.5529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction MethamidophosCONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0108001 RMSD=3.675e-09 Dipole=0.3038225,-1.192738,0.9965717 Quadrupole=4.4192475,-5.2991722,0.8799247,-1.5401132,3.7636901,6.9051073 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5723381651 0.0953419698 0.7730279704 0 0.3762923534 0.4743298663 0.0660578155 0 0.8547238723 -1.003749455 -0.3668112022 0 0.4501867253 1.4988015788 -1.0273934791 0 1.3351290205 0.8678444926 1.360823405 0 -2.4057541746 -0.3333867339 -0.8148102005 0 2.0807377261 -1.180963655 -1.1358265915 0 1.2594680385 1.8245160984 1.6900994869 0 1.3776335214 0.1981513124 2.1224004864 0 -1.9576770468 -1.2256963358 -1.2496970511 0 -2.353653599 0.5040335702 -1.5090966726 0 -3.4466563687 -0.5335456462 -0.560147226 0 2.1953267741 -2.2553922917 -1.2619255612 0 2.9337271253 -0.7755956913 -0.5889051597 0 1.9853687777 -0.6966792136 -2.1084142835 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Methamidophos CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 225 A 218 A 218 344 225 37 37 511.4848053182 15 15 15 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 -0.0108003230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.107273 0.000000 2.897907 1.612759 0.000000 3.049889 1.500213 2.619691 0.000000 3.065229 1.658505 2.591983 2.623892 0.000000 1.843806 3.027890 3.358691 3.399780 4.491163 0.000000 4.314817 2.662641 1.458046 3.138725 3.314635 4.577122 0.000000 3.442410 2.289217 3.520481 2.854084 1.014578 4.936089 4.206335 0.000000 3.245568 2.303802 2.813214 3.531721 1.015035 4.819104 3.607265 1.686982 0.000000 2.446435 3.173124 2.956069 3.642817 4.694710 1.089090 4.040267 5.319419 4.952038 0.000000 2.446544 3.151920 3.724502 3.013822 4.687848 1.089046 4.758400 5.003317 5.215730 1.793335 0.000000 2.384518 4.002859 4.331321 4.419744 5.340365 1.090135 5.594876 5.724655 5.568233 1.780902 1.780935 0.000000 4.884904 3.538899 2.040847 4.146624 4.168136 5.006392 1.087855 5.122103 4.259362 4.278769 5.326232 5.940473 0.000000 4.787277 2.920918 2.103244 3.396046 3.009627 5.362522 1.091346 3.841560 3.274262 4.956316 5.517300 6.385038 1.785494 0.000000 4.646212 2.947663 2.099007 2.888862 3.860849 4.592097 1.090667 4.616499 4.366905 4.069996 4.541807 5.650720 1.786116 1.792908 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6566,.4055,-.4986;-.327,.3834,.2124;-.9605,-.8311,-.6388;-.4502,.2331,1.7;-1.0984,1.7407,-.3473;2.2674,-1.1777,.2225;-2.2767,-1.357,-.2968;-.9146,2.5955,.1673;-1.1025,1.8865,-1.3519;1.7072,-2.0197,-.1816;2.1979,-1.1518,1.309;3.313,-1.2568,-.0757;-2.4844,-2.1299,-1.0337;-3.0285,-.5685,-.3598;-2.2583,-1.7883,.7048; 2.5416554 1.3956978 1.2037283 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01080014654 -1026.01080015 1 1.023768794112e+03 -3.453985303270e+03 8.927219593510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415471918 LenY= 1415420852 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.4927 225.73 0.0030 0.000 37 38 0.65710 37 39 -0.21852 -1025.80894708 2 Singlet-A 6.0316 205.56 0.0209 0.000 37 38 0.22450 37 39 0.65707 3 Singlet-A 6.6373 186.80 0.0038 0.000 37 38 0.11041 37 40 0.61409 37 41 0.30664 4 Singlet-A 6.9014 179.65 0.0190 0.000 36 38 -0.21607 37 40 -0.26489 37 41 0.57156 37 45 -0.11453 5 Singlet-A 7.0245 176.50 0.0515 0.000 36 38 0.60912 37 40 -0.12391 37 41 0.14469 37 42 0.16719 37 43 0.19212 6 Singlet-A 7.0800 175.12 0.0042 0.000 35 38 -0.40404 36 39 0.50657 37 42 -0.10217 37 43 -0.20453 7 Singlet-A 7.1785 172.72 0.0712 0.000 35 38 0.37252 36 38 -0.16562 36 39 0.44527 37 42 0.23015 37 43 0.22175 8 Singlet-A 7.2309 171.46 0.0142 0.000 35 38 -0.10232 37 42 0.59728 37 43 -0.29618 37 45 -0.12403 9 Singlet-A 7.3271 169.21 0.1212 0.000 34 38 0.42657 35 38 0.26143 36 38 0.16049 37 41 0.12627 37 42 -0.13405 37 43 -0.38757 10 Singlet-A 7.3359 169.01 0.0820 0.000 34 38 0.52115 35 38 -0.23755 35 39 -0.15472 37 43 0.29802 PT1306.700S 2024-09-17T01:19:41.000 -88.85928 -77.18410 -19.16066 -19.10054 -14.32711 -10.22280 -10.19763 -7.94611 -6.66684 -5.90971 -5.90631 -5.90008 -4.82933 -4.82819 -4.82738 -1.07006 -0.98946 -0.89577 -0.79100 -0.71798 -0.65778 -0.58204 -0.52699 -0.50781 -0.48328 -0.46374 -0.44516 -0.42854 -0.42444 -0.40692 -0.36557 -0.35524 -0.33265 -0.31566 -0.30972 -0.30146 -0.25829 -0.01157 -0.00353 0.01540 0.02645 0.03465 0.03846 0.05011 0.05552 0.06380 0.06641 0.06887 0.07009 0.08959 0.09259 0.09451 0.10310 0.11397 0.11653 0.11970 0.12528 0.14276 0.14459 0.15539 0.16221 0.17252 0.18408 0.18762 0.19705 0.20500 0.21697 0.21928 0.23340 0.25587 0.26484 0.26823 0.27757 0.27827 0.29328 0.29957 0.30730 0.31756 0.32335 0.32888 0.34040 0.34941 0.36333 0.37304 0.40202 0.43353 0.45154 0.46579 0.49694 0.50720 0.52852 0.54337 0.57853 0.62169 0.62808 0.63385 0.64508 0.67757 0.68432 0.69165 0.70681 0.72913 0.74654 0.77392 0.78367 0.80117 0.81329 0.85185 0.87401 0.88238 0.90729 0.94818 0.97124 1.01166 1.01430 1.03094 1.03275 1.09752 1.11386 1.12739 1.14043 1.14587 1.16108 1.20239 1.21800 1.27604 1.28398 1.34179 1.44714 1.45099 1.46243 1.53905 1.54978 1.55725 1.56893 1.58255 1.60682 1.61210 1.61886 1.62593 1.66020 1.68990 1.70479 1.72292 1.74901 1.78431 1.83149 1.84816 1.87066 1.89801 1.91786 1.96173 1.99006 2.01084 2.05159 2.12391 2.16744 2.20318 2.21337 2.40301 2.42615 2.44127 2.45810 2.48569 2.48963 2.49718 2.50315 2.52658 2.54064 2.54415 2.59562 2.62642 2.66994 2.76196 2.76927 2.83167 2.84367 2.85221 2.86759 2.92557 2.94204 2.96554 3.02478 3.06365 3.08488 3.10155 3.16903 3.31601 3.54479 3.73774 3.73903 3.78496 3.80763 3.89393 3.98613 4.27807 4.69625 4.98962 5.01824 5.06158 5.08517 5.20781 5.44018 7.19546 7.87214 13.93145 13.98304 14.04218 17.31904 17.41078 17.43729 23.90206 23.91186 35.53366 49.86899 49.89839 163.29492 189.04509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.094624 0.593648 -0.299566 -0.544012 -0.739679 -0.635975 -0.334211 0.334965 0.330148 0.218218 0.216822 0.209971 0.182410 0.185588 0.187050 -0.00000 -0.6980 0.0514 -3.9640 4.0253 -48.8605 -46.4877 -66.5834 -2.2152 4.7938 -3.3856 5.1167 7.4895 -12.6062 -2.2152 4.7938 -3.3856 -4.3665 16.1317 -19.8701 -12.6031 -22.5675 -3.4656 -1.9614 1.9216 -3.8027 1.3066 -763.1078 -332.9290 -273.9290 1.4963 9.0067 -12.5444 1.9828 22.4718 -14.0770 -191.8699 -181.9829 -96.7071 0.9509 7.4314 -3.5529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Methamidophos CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0108001 RMSD=3.675e-09 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5723381651 0.0953419698 0.7730279704 0 0.3762923534 0.4743298663 0.0660578155 0 0.8547238723 -1.003749455 -0.3668112022 0 0.4501867253 1.4988015788 -1.0273934791 0 1.3351290205 0.8678444926 1.360823405 0 -2.4057541746 -0.3333867339 -0.8148102005 0 2.0807377261 -1.180963655 -1.1358265915 0 1.2594680385 1.8245160984 1.6900994869 0 1.3776335214 0.1981513124 2.1224004864 0 -1.9576770468 -1.2256963358 -1.2496970511 0 -2.353653599 0.5040335702 -1.5090966726 0 -3.4466563687 -0.5335456462 -0.560147226 0 2.1953267741 -2.2553922917 -1.2619255612 0 2.9337271253 -0.7755956913 -0.5889051597 0 1.9853687777 -0.6966792136 -2.1084142835 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5723,.0953,.773;.3763,.4743,.0661;.8547,-1.0037,-.3668;.4502,1.4988,-1.0274;1.3351,.8678,1.3608;-2.4058,-.3334,-.8148;2.0807,-1.181,-1.1358;1.2595,1.8245,1.6901;1.3776,.1982,2.1224;-1.9577,-1.2257,-1.2497;-2.3537,.504,-1.5091;-3.4467,-.5335,-.5601;2.1953,-2.2554,-1.2619;2.9337,-.7756,-.5889;1.9854,-.6967,-2.1084; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Methamidophos CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 403 A 361 A 361 522 403 37 37 511.4848053182 15 15 15 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 -0.0108003230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.107273 0.000000 2.897907 1.612759 0.000000 3.049889 1.500213 2.619691 0.000000 3.065229 1.658505 2.591983 2.623892 0.000000 1.843806 3.027890 3.358691 3.399780 4.491163 0.000000 4.314817 2.662641 1.458046 3.138725 3.314635 4.577122 0.000000 3.442410 2.289217 3.520481 2.854084 1.014578 4.936089 4.206335 0.000000 3.245568 2.303802 2.813214 3.531721 1.015035 4.819104 3.607265 1.686982 0.000000 2.446435 3.173124 2.956069 3.642817 4.694710 1.089090 4.040267 5.319419 4.952038 0.000000 2.446544 3.151920 3.724502 3.013822 4.687848 1.089046 4.758400 5.003317 5.215730 1.793335 0.000000 2.384518 4.002859 4.331321 4.419744 5.340365 1.090135 5.594876 5.724655 5.568233 1.780902 1.780935 0.000000 4.884904 3.538899 2.040847 4.146624 4.168136 5.006392 1.087855 5.122103 4.259362 4.278769 5.326232 5.940473 0.000000 4.787277 2.920918 2.103244 3.396046 3.009627 5.362522 1.091346 3.841560 3.274262 4.956316 5.517300 6.385038 1.785494 0.000000 4.646212 2.947663 2.099007 2.888862 3.860849 4.592097 1.090667 4.616499 4.366905 4.069996 4.541807 5.650720 1.786116 1.792908 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6566,.4055,-.4986;-.327,.3834,.2124;-.9605,-.8311,-.6388;-.4502,.2331,1.7;-1.0984,1.7407,-.3473;2.2674,-1.1777,.2225;-2.2767,-1.357,-.2968;-.9146,2.5955,.1673;-1.1025,1.8865,-1.3519;1.7072,-2.0197,-.1816;2.1979,-1.1518,1.309;3.313,-1.2568,-.0757;-2.4844,-2.1299,-1.0337;-3.0285,-.5685,-.3598;-2.2583,-1.7883,.7048; 2.5416554 1.3956978 1.2037283 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= 361 RedAO= T EigKep= 1.29D-04 NBF= 361 NBsUse= 361 1.00D-06 EigRej= -1.00D+00 NBFU= 361 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= 402 402 402 402 402 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01333866064 -1026.06672931981 -0.053390659177 -1026.06595448738 0.000774832433 -1026.06824868195 -0.002294194574 -1026.06827935434 -0.000030672384 -1026.06828778414 -0.000008429806 -1026.06828825365 -0.000000469505 -1026.06828829419 -0.000000040540 -1026.06828830036 -0.000000006173 -1026.06828830060 -0.000000000232 -1026.06828830060 -0.000000000009 -1026.06828830 11 1.023588990205e+03 -3.454354083511e+03 8.932130553438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415245686 LenY= 1415082836 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. PT961.700S 2024-09-17T01:21:43.000 -88.85688 -77.16797 -19.15882 -19.09707 -14.32410 -10.22011 -10.19512 -7.94272 -6.64686 -5.90586 -5.90289 -5.89764 -4.80968 -4.80885 -4.80742 -1.06226 -0.98059 -0.89085 -0.78621 -0.71373 -0.65415 -0.57699 -0.52311 -0.50331 -0.47937 -0.46105 -0.44288 -0.42745 -0.42095 -0.40359 -0.36310 -0.35296 -0.33119 -0.31428 -0.30808 -0.30041 -0.25760 -0.01228 -0.00444 0.01562 0.02641 0.03231 0.03737 0.04905 0.05231 0.06171 0.06271 0.06521 0.06864 0.08559 0.09054 0.09219 0.10176 0.11081 0.11339 0.11622 0.12388 0.13954 0.14226 0.15084 0.15602 0.16900 0.17732 0.18213 0.19223 0.19396 0.20742 0.21333 0.21825 0.22575 0.23986 0.25018 0.25724 0.26127 0.27052 0.27535 0.28065 0.28806 0.29599 0.29918 0.30786 0.31692 0.32729 0.33030 0.34270 0.35016 0.35998 0.36681 0.37442 0.38520 0.40441 0.43320 0.44481 0.45812 0.46761 0.46855 0.47575 0.48280 0.49861 0.50881 0.52108 0.52919 0.55864 0.56963 0.57136 0.59435 0.60162 0.61945 0.62982 0.63765 0.64276 0.65733 0.66757 0.68320 0.69254 0.69971 0.71612 0.74415 0.75875 0.77419 0.78900 0.80232 0.82890 0.83439 0.84852 0.85442 0.85928 0.86993 0.88742 0.89744 0.92503 0.93367 0.94061 0.95759 0.96109 0.98144 0.99229 1.00288 1.00741 1.02144 1.03530 1.03902 1.05411 1.06774 1.07361 1.08559 1.10035 1.10569 1.11498 1.12659 1.14200 1.15076 1.15757 1.16249 1.17370 1.19343 1.19973 1.21522 1.23135 1.25266 1.26400 1.28622 1.30004 1.31125 1.32663 1.33348 1.34375 1.35595 1.37836 1.39955 1.41102 1.44479 1.46689 1.48020 1.49112 1.49552 1.50524 1.51280 1.53862 1.60166 1.64815 1.65309 1.66653 1.68299 1.73291 1.75594 1.75940 1.80793 1.81317 1.85531 1.88093 1.90420 1.92148 1.93599 1.95852 1.97643 2.00740 2.01419 2.02811 2.06237 2.07726 2.10188 2.10604 2.11497 2.15276 2.16682 2.19580 2.21387 2.23218 2.30210 2.32199 2.35537 2.38442 2.43995 2.46118 2.47537 2.62766 2.66848 2.68570 2.70595 2.74030 2.75096 2.78142 2.79384 2.83590 2.92861 2.94052 2.96834 3.00567 3.02099 3.07194 3.11607 3.12022 3.15646 3.18557 3.29455 3.30849 3.33065 3.33725 3.34639 3.37739 3.43490 3.48721 3.50221 3.52373 3.53991 3.55278 3.56878 3.57458 3.59575 3.59971 3.64261 3.66751 3.67576 3.69577 3.75443 3.77718 3.82864 3.85181 3.88170 3.95605 3.97754 3.99313 4.07867 4.10510 4.16242 4.23617 4.24276 4.25627 4.25635 4.26593 4.30427 4.31549 4.34438 4.38614 4.40137 4.40620 4.41896 4.46511 4.47477 4.50432 4.51283 4.57142 4.62484 4.67754 4.73960 4.76774 4.78833 4.84625 4.92901 4.96697 4.98169 5.03828 5.04180 5.07159 5.08520 5.13486 5.17890 5.19431 5.23247 5.25546 5.30792 5.32098 5.37511 5.39627 5.50528 5.56746 5.62378 5.64842 5.68567 5.70832 5.72089 5.73464 5.77770 5.82103 5.89649 5.96934 6.08735 6.21169 6.25870 6.37009 7.15965 7.17325 7.27096 7.33201 7.45525 7.76599 7.81661 7.91335 7.91671 8.09188 8.14409 8.19811 10.24808 10.27171 10.49729 10.65810 10.96842 14.16781 14.23337 14.31485 14.36433 14.37986 14.39635 14.42808 14.47393 14.49529 14.51577 14.71861 14.87542 15.04437 17.44245 17.71818 17.84836 24.15716 24.25830 35.69837 50.08218 50.12112 164.21101 189.22938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H -0.313361 1.243855 -0.533085 -0.716156 -0.707873 -0.484393 -0.095656 0.241746 0.248425 0.206483 0.207742 0.187361 0.165586 0.177114 0.172210 -0.00000 -0.6465 -0.0230 -4.0335 4.0851 -48.5403 -46.1146 -65.7375 -2.3997 4.8202 -3.2642 4.9238 7.3496 -12.2733 -2.3997 4.8202 -3.2642 -3.8534 15.8591 -19.1797 -12.4029 -21.4779 -3.5092 -2.1253 1.7844 -3.9592 1.2049 -763.8777 -332.6031 -270.2548 -0.6531 9.6564 -13.5260 2.0172 22.1613 -13.5174 -190.9649 -181.2192 -96.4064 0.7411 7.6223 -3.5577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Methamidophos CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0682883 RMSD=4.917e-09 Dipole=0.2802857,-1.2308942,0.9946801 Quadrupole=4.3138578,-5.1226821,0.8088243,-1.4624387,3.8757854,6.7278304 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5723381651 0.0953419698 0.7730279704 0 0.3762923534 0.4743298663 0.0660578155 0 0.8547238723 -1.003749455 -0.3668112022 0 0.4501867253 1.4988015788 -1.0273934791 0 1.3351290205 0.8678444926 1.360823405 0 -2.4057541746 -0.3333867339 -0.8148102005 0 2.0807377261 -1.180963655 -1.1358265915 0 1.2594680385 1.8245160984 1.6900994869 0 1.3776335214 0.1981513124 2.1224004864 0 -1.9576770468 -1.2256963358 -1.2496970511 0 -2.353653599 0.5040335702 -1.5090966726 0 -3.4466563687 -0.5335456462 -0.560147226 0 2.1953267741 -2.2553922917 -1.2619255612 0 2.9337271253 -0.7755956913 -0.5889051597 0 1.9853687777 -0.6966792136 -2.1084142835