Gaussian 16 GINC-DEPAZ13 APULGAR Optimization Methidathion CONF23 gas EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 78 78 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H11N2O4PS3)] C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 291.24396099999996 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0923,.0577,-1.8799;-2.7015,-.2104,1.3306;3.6831,.7053,.0934;2.0126,-.2143,-.0335;1.9869,-1.8028,.1104;.9114,.2006,1.0695;-3.3611,2.0344,.1359;-1.158,-2.3155,.7367;-1.3504,-.5942,-.7894;-1.9335,.6197,-.9817;-.3828,-1.0261,-1.7461;-1.5796,-1.2515,.3885;-2.6545,.9312,.0194;2.3344,-2.4195,1.3505;.6947,1.5737,1.3648;-3.2928,2.9457,-.9562;-.084,-2.0425,-1.5075;-.8177,-1.0091,-2.7453;2.5661,-3.4578,1.1288;1.4974,-2.3772,2.0452;3.2124,-1.9472,1.7951;1.6114,2.0516,1.7118;-.058,1.6102,2.1488;.3252,2.1104,.4877;-2.2704,3.286,-1.1246;-3.9217,3.7867,-.6801;-3.6659,2.4896,-1.8738; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245933/Gau-873054.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245933/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/gas/CONF23/o #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 Methidathion CONF23 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.0809 1.8354 1.7973 1.7392 1.911 1.5951 1.6129 1.428 1.4212 1.3153 1.424 1.1963 1.3603 1.4276 1.3682 1.2724 1.086 1.0898 1.0867 1.0885 1.0916 1.0905 1.0875 1.0926 1.0906 1.0858 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.3321 88.1737 112.4939 101.7161 105.7374 119.1638 115.3165 100.5686 120.2969 119.6528 116.3014 117.7645 118.5909 123.0309 110.4955 114.5124 110.3385 104.1639 108.8086 109.8266 109.0213 125.6315 106.1166 128.2335 117.9889 116.6025 125.4082 106.701 110.5071 111.2578 109.345 108.9616 109.9869 111.183 106.7225 111.0613 109.7382 108.9322 109.1639 111.2874 105.8353 111.1824 109.9032 108.7421 109.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 175.7631 47.1152 -57.5428 67.2356 -55.9208 -172.795 -179.5093 -0.9636 -179.9302 0.261 -169.869 65.8551 -61.1774 -80.1174 44.8435 174.3856 -161.5758 79.6431 -42.8422 -58.5817 -178.2264 62.8919 179.7916 -0.4182 -60.103 -179.4623 61.2839 -172.7563 -1.4602 61.3548 -174.6689 -55.4072 -109.5259 14.4504 133.7121 1.584 -179.9208 172.3934 -9.1115 0.5568 -179.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 466 A 450 A 720 466 1840.3199456587 27 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= 450 RedAO= T EigKep= 1.22D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Berny optimization. local minimum Step number 17 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00801 0.01054 0.01378 0.01406 0.01531 0.01661 0.01983 0.02369 0.02809 0.02904 0.02934 0.04092 0.05288 0.07143 0.07747 0.10276 0.10284 0.10326 0.10748 0.10764 0.10829 0.11603 0.12644 0.12747 0.14195 0.14478 0.15821 0.15962 0.16003 0.16008 0.16016 0.16022 0.16111 0.16240 0.16613 0.18325 0.20250 0.22912 0.24121 0.24315 0.24775 0.24933 0.25042 0.25473 0.25799 0.26436 0.26656 0.29489 0.30844 0.32244 0.34546 0.34649 0.34749 0.34773 0.34841 0.34924 0.35099 0.35150 0.35210 0.35314 0.35480 0.40811 0.41464 0.41790 0.42840 0.44637 0.48752 0.50831 0.52726 0.57310 0.64139 0.68793 0.77730 1.09197 -1.93860230e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.99768 3.52221 3.45423 3.32285 3.65786 3.03225 3.07838 2.73785 2.72140 2.51233 2.73118 2.27433 2.61030 2.72178 2.60665 2.42538 2.05369 2.05973 2.05529 2.05868 2.06431 2.06284 2.05671 2.06638 2.06293 2.05418 2.06267 1.75809 1.53193 1.98488 1.75721 1.84125 2.08885 2.01705 1.73564 2.12764 2.11733 2.02595 2.06161 2.06930 2.13745 1.92529 2.01023 1.90563 1.81334 1.88221 1.91748 1.93490 2.19463 1.85328 2.23504 2.05875 2.04415 2.18028 1.84280 1.90720 1.92489 1.92146 1.92127 1.94360 1.92881 1.84680 1.92052 1.92788 1.92097 1.91769 1.92427 1.83394 1.92297 1.93605 1.91028 1.93542 3.03798 0.78132 -1.01701 1.17544 -0.94460 -3.00979 3.13319 -0.03016 -3.12579 0.01600 -2.84261 1.25254 -0.95979 -1.38220 0.82649 3.08670 -2.96517 1.25186 -0.89014 -1.02741 -3.11473 1.09767 -3.14121 0.00017 -1.04794 -3.13508 1.06240 -2.99415 -0.03214 1.06087 -3.08965 -0.97894 -1.89370 0.23897 2.34968 0.04205 -3.12197 2.99583 -0.16819 0.00415 -3.13722 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 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 0.00006 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00002 -0.00005 -0.00005 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00004 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00003 -0.00006 -0.00005 0.00000 -0.00009 -0.00004 0.00003 0.00003 -0.00012 -0.00015 -0.00017 -0.00029 -0.00027 -0.00031 -0.00077 -0.00075 -0.00076 0.00012 0.00010 0.00011 -0.00003 -0.00003 0.00007 0.00008 0.00008 0.00014 -0.00003 -0.00010 -0.00013 -0.00015 0.00007 0.00004 0.00002 0.00005 0.00009 -0.00013 -0.00008 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00005 0.00002 -0.00002 -0.00000 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00006 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00010 0.00013 0.00012 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00008 0.00000 0.00006 0.00001 0.00010 0.00015 0.00011 0.00006 -0.00002 -0.00004 -0.00012 0.00006 0.00004 0.00000 0.00002 0.00003 -0.00000 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00005 0.00001 -0.00007 -0.00007 0.00005 0.00001 -0.00007 0.00002 0.00001 -0.00000 -0.00000 -0.00004 0.00000 0.00007 -0.00002 -0.00001 0.00000 0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00002 -0.00002 -0.00001 -0.00005 0.00004 -0.00002 -0.00006 0.00002 0.00000 -0.00013 -0.00016 -0.00020 -0.00019 -0.00015 -0.00019 -0.00080 -0.00079 -0.00079 0.00015 0.00015 0.00015 -0.00002 -0.00000 0.00006 0.00006 0.00007 0.00015 -0.00011 -0.00010 -0.00008 -0.00014 0.00017 0.00019 0.00013 0.00010 0.00007 -0.00016 -0.00020 0.00005 0.00004 3.99768 3.52223 3.45427 3.32285 3.65779 3.03224 3.07838 2.73787 2.72139 2.51231 2.73116 2.27432 2.61029 2.72176 2.60668 2.42539 2.05370 2.05974 2.05528 2.05869 2.06430 2.06284 2.05672 2.06638 2.06293 2.05418 2.06267 1.75808 1.53193 1.98493 1.75722 1.84118 2.08878 2.01711 1.73565 2.12757 2.11735 2.02597 2.06161 2.06929 2.13741 1.92529 2.01029 1.90561 1.81332 1.88222 1.91751 1.93484 2.19462 1.85327 2.23506 2.05877 2.04416 2.18026 1.84279 1.90724 1.92486 1.92143 1.92131 1.94360 1.92881 1.84680 1.92052 1.92788 1.92097 1.91769 1.92427 1.83394 1.92297 1.93605 1.91028 1.93541 3.03790 0.78130 -1.01703 1.17543 -0.94464 -3.00975 3.13317 -0.03021 -3.12577 0.01601 -2.84274 1.25238 -0.95998 -1.38239 0.82635 3.08651 -2.96597 1.25108 -0.89093 -1.02726 -3.11458 1.09782 -3.14123 0.00016 -1.04788 -3.13501 1.06247 -2.99400 -0.03224 1.06077 -3.08973 -0.97907 -1.89353 0.23916 2.34981 0.04215 -3.12190 2.99566 -0.16839 0.00421 -3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001629 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.692968e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1155 1.8639 1.8279 1.7584 1.9357 1.6046 1.629 1.4488 1.4401 1.3295 1.4453 1.2035 1.3813 1.4403 1.3794 1.2835 1.0868 1.09 1.0876 1.0894 1.0924 1.0916 1.0884 1.0935 1.0917 1.087 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.7313 87.7731 113.7255 100.6807 105.4956 119.6826 115.5686 99.4447 121.9047 121.3143 116.0786 118.1215 118.562 122.4666 110.3111 115.1775 109.1845 103.8965 107.8429 109.8638 110.8615 125.7429 106.185 128.0586 117.9579 117.1212 124.921 105.5847 109.2743 110.2883 110.0915 110.0809 111.3598 110.5127 105.8141 110.0376 110.4594 110.0632 109.8755 110.2525 105.0769 110.1782 110.9277 109.4511 110.8913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 174.0633 44.7665 -58.2702 67.3478 -54.1214 -172.4482 179.5187 -1.7278 -179.0946 0.917 -162.8694 71.765 -54.9918 -79.1941 47.3545 176.8551 -169.8918 71.7265 -51.0011 -58.8663 -178.4607 62.8917 -179.9779 0.0096 -60.0427 -179.6266 60.8712 -171.5523 -1.8413 60.7833 -177.0238 -56.0889 -108.501 13.692 134.6269 2.409 -178.8759 171.6482 -9.6367 0.238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0345889818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0923,.0577,-1.8799;-2.7015,-.2104,1.3306;3.6831,.7053,.0934;2.0126,-.2143,-.0335;1.9869,-1.8028,.1104;.9114,.2006,1.0695;-3.3611,2.0344,.1359;-1.158,-2.3155,.7367;-1.3504,-.5942,-.7894;-1.9335,.6197,-.9817;-.3828,-1.0262,-1.7461;-1.5796,-1.2515,.3885;-2.6545,.9312,.0194;2.3344,-2.4195,1.3505;.6947,1.5737,1.3648;-3.2928,2.9457,-.9562;-.084,-2.0425,-1.5075;-.8177,-1.0091,-2.7453;2.5661,-3.4578,1.1288;1.4974,-2.3772,2.0452;3.2124,-1.9472,1.7951;1.6114,2.0516,1.7118;-.058,1.6102,2.1489;.3252,2.1104,.4877;-2.2704,3.2861,-1.1246;-3.9216,3.7867,-.6801;-3.6659,2.4896,-1.8738; 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0.000000 5.044636 0.000000 3.393696 6.617331 0.000000 2.115481 4.926025 1.935654 0.000000 2.882400 5.044468 3.065546 1.604595 0.000000 2.995046 3.639400 3.020299 1.629009 2.467032 0.000000 5.334435 2.655429 7.265065 5.864433 6.556294 4.742656 0.000000 4.213841 2.712905 5.714466 3.845297 3.126274 3.249723 4.961834 0.000000 2.798686 2.578669 5.339687 3.488866 3.605564 3.042204 3.472909 2.323353 0.000000 3.262295 2.607062 5.820302 4.184137 4.708900 3.544848 2.316954 3.522327 1.381311 0.000000 1.863874 3.983221 4.843104 3.068825 3.058898 3.345309 4.715072 2.912405 1.440304 2.420325 0.000000 3.780006 1.827902 5.640569 3.752896 3.527840 2.945500 3.787277 1.203521 1.379381 2.373320 2.471872 0.000000 4.347980 1.758377 6.425542 4.834345 5.346761 3.784431 1.329466 3.679464 2.187704 1.283454 3.516483 2.486630 0.000000 4.283900 5.281444 3.758643 2.670407 1.448809 2.963824 7.194152 3.238919 4.476605 5.614767 4.239822 3.951502 5.996762 0.000000 3.659003 3.818951 3.460414 2.676956 3.857691 1.440105 4.238142 4.346148 3.695554 3.658630 4.224960 3.750356 3.648343 4.327843 0.000000 5.388621 3.988665 7.527635 6.295696 7.173945 5.431351 1.445279 5.980839 4.079669 2.710691 5.034082 4.777377 2.354924 8.018583 4.811086 0.000000 2.446703 4.295701 4.925297 3.116206 2.540582 3.533285 5.518866 2.484395 2.052988 3.308927 1.086767 2.530639 4.238772 3.595452 4.679942 5.998459 0.000000 2.374422 4.613231 5.659880 4.018451 4.035055 4.373776 4.962427 3.750352 2.080706 2.683582 1.089963 3.254172 3.890492 5.252490 5.116556 5.053615 1.792409 0.000000 4.851749 5.871474 4.600237 3.530732 2.031903 3.962518 7.916023 3.481772 4.961738 6.220635 4.590842 4.402718 6.659779 1.087611 5.362837 8.753102 3.741076 5.503178 0.000000 4.576092 4.455776 4.306499 3.015185 2.080348 2.692999 6.566753 2.615721 4.144963 5.230468 4.265450 3.344687 5.400412 1.089408 3.980749 7.535038 3.709999 5.317685 1.784306 0.000000 4.781521 6.029301 3.376050 2.882310 2.095210 3.263464 7.820442 4.244848 5.332120 6.356120 5.079277 4.860316 6.702494 1.092383 4.452724 8.608439 4.532331 6.098594 1.786632 1.801944 0.000000 4.197286 4.861172 3.057888 2.938670 4.238838 2.089793 5.193636 5.242651 4.713644 4.691937 5.073183 4.768295 4.710249 4.608722 1.091608 5.657880 5.472502 5.965540 5.686757 4.394441 4.470969 0.000000 4.512536 3.260371 4.449309 3.552577 4.468219 2.027982 3.848904 4.284039 3.887075 3.767709 4.722024 3.656245 3.383756 4.699423 1.088366 4.669090 5.140379 5.612557 5.707362 4.111279 4.881230 1.790729 0.000000 3.266466 3.902015 3.775447 2.961822 4.280144 2.085358 3.687335 4.667925 3.439651 3.082620 3.934002 3.860961 3.225997 5.024637 1.093479 3.984604 4.615247 4.659071 6.001235 4.755692 5.248368 1.790610 1.785905 0.000000 4.756598 4.322507 6.723394 5.675604 6.733829 4.948258 2.091133 6.033609 4.018544 2.689501 4.771504 4.856189 2.655181 7.664409 4.224362 1.091654 5.786612 4.848107 8.458065 7.287788 8.162462 4.965732 4.283318 3.267305 0.000000 6.418820 4.675512 8.364516 7.233784 8.162005 6.277592 2.021822 6.900312 5.117837 3.766752 6.115625 5.703211 3.222072 8.945684 5.499556 1.087023 7.068429 6.134190 9.712757 8.409329 9.494279 6.264048 5.242485 4.707469 1.794728 0.000000 5.400258 4.324700 7.943522 6.601475 7.350882 5.913064 2.090112 6.054879 4.025888 2.699769 4.850188 4.873640 2.659785 8.284522 5.505426 1.091519 5.826642 4.646556 8.919581 7.857021 8.964264 6.403213 5.454998 4.654239 1.782332 1.794224 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.043,-1.1265,1.6424;-2.476,1.4044,-.9382;3.4649,-1.5009,-.7053;2.0377,-.3628,-.0613;2.3709,1.1273,.4319;.8623,-.031,-1.1393;-3.7743,-.8923,-.6368;-.3809,2.6048,.2985;-1.1274,.5509,1.0872;-2.0467,-.4507,.8426;-.0879,.2975,2.0514;-1.1134,1.6508,.255;-2.7905,-.1386,-.1557;2.7297,2.1792,-.4974;.2574,-1.0709,-1.9309;-3.9978,-2.1513,.0369;.502,1.2047,2.1512;-.5298,.0148,3.0068;3.0727,3.0081,.1176;1.8476,2.4741,-1.0647;3.5333,1.844,-1.1571;1.0123,-1.5838,-2.5298;-.4643,-.5718,-2.5746;-.2555,-1.7858,-1.2815;-3.1011,-2.7717,-.0144;-4.8224,-2.6156,-.4978;-4.2603,-1.9776,1.0821; 0.5935117 0.2600630 0.2345694 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= 463 461 463 463 463 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.42D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 -1.60521178e+00 -3.02443954e-01 -7.28907451e-02 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 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003528134 0.005279513 -0.011170949 -0.007463520 -0.000301976 0.013800327 0.014178425 0.006731893 0.001242873 -0.000020264 -0.002235610 -0.004371300 -0.003573185 -0.001898050 -0.004469715 -0.003814982 -0.006323482 0.004023836 -0.007066242 0.006649569 0.006941478 0.007158808 -0.014128566 0.003966663 0.002722898 -0.006291718 -0.003655253 0.000919663 0.009754219 -0.013459928 -0.000515008 -0.007481345 -0.005660081 -0.001732244 0.001571607 0.000516515 -0.001463487 -0.002301025 0.005223499 0.003262531 -0.007861904 0.009756408 -0.004090790 0.012016044 0.005058094 -0.000880818 0.009477325 -0.008508167 0.000799982 -0.000364219 0.002716622 -0.000324527 0.001013368 -0.000900017 -0.000115805 -0.001175440 -0.001305604 -0.002763523 0.001264044 -0.000326866 0.001179513 0.001191818 -0.000544662 0.001202320 -0.000465199 0.000702279 -0.000925759 -0.001043521 0.000727563 -0.000617604 -0.000878863 -0.001836233 0.001833252 -0.000795564 0.000772800 -0.001036872 0.000648221 0.001252658 -0.000380896 -0.002051139 -0.000492838 0.014178425 0.005246984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2181.93963646031 -2181.93963696340 -0.000000503095 -2181.93963696196 0.000000001447 -2181.93963697058 -0.000000008627 -2181.93963697070 -0.000000000112 -2181.93963697102 -0.000000000322 -2181.93963697108 -0.000000000063 -2181.93963697092 0.000000000162 -2181.93963697 8 2.177396464995e+03 -8.822064729260e+03 2.634288115428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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) PT56986.100S 2024-05-16T19:56:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.338015 0.149071 -0.216339 -0.328856 -0.036577 -0.149699 -0.067893 -0.272666 0.571387 -0.337674 -0.548317 -0.226124 -0.019712 -0.362469 -0.289673 -0.237754 0.265292 0.198771 0.164592 0.184218 0.183601 0.200578 0.166232 0.179008 0.163927 0.167178 0.161882 -0.00000 -88.90216 -88.87048 -88.81399 -77.19539 -19.20344 -19.16792 -19.16444 -19.13099 -14.41572 -14.37064 -10.32731 -10.32055 -10.26599 -10.25175 -10.23835 -10.23085 -7.98890 -7.95712 -7.90177 -6.67763 -5.95185 -5.94888 -5.94362 -5.92091 -5.91716 -5.91091 -5.86611 -5.85860 -5.85816 -4.83995 -4.83925 -4.83762 -1.13165 -1.09674 -1.08880 -1.04999 -1.04703 -0.89441 -0.82309 -0.80474 -0.76760 -0.74479 -0.71548 -0.70937 -0.68432 -0.65659 -0.59601 -0.57609 -0.54431 -0.53643 -0.52880 -0.52149 -0.49983 -0.49391 -0.48607 -0.47527 -0.47327 -0.45617 -0.45340 -0.44976 -0.44239 -0.43157 -0.41188 -0.40413 -0.39559 -0.38384 -0.36267 -0.35664 -0.34954 -0.34271 -0.32899 -0.31474 -0.30485 -0.30049 -0.28013 -0.25768 -0.24912 -0.24699 -0.03465 -0.02645 -0.01862 -0.01721 -0.00986 0.00094 0.00149 0.00894 0.01422 0.01862 0.02707 0.03122 0.03300 0.03531 0.04062 0.04650 0.05168 0.05586 0.05758 0.06383 0.06564 0.07038 0.07407 0.07961 0.08594 0.08839 0.09143 0.09557 0.09717 0.10232 0.10242 0.10565 0.11129 0.11577 0.11867 0.12472 0.12697 0.13132 0.13685 0.14031 0.14390 0.14569 0.14837 0.15453 0.15732 0.16435 0.16731 0.17003 0.17327 0.17668 0.18233 0.18664 0.19095 0.19298 0.19932 0.20246 0.20824 0.20960 0.21886 0.22163 0.22612 0.23166 0.23467 0.23900 0.24778 0.25590 0.26239 0.26381 0.26865 0.27429 0.27802 0.27989 0.28442 0.28812 0.29258 0.29582 0.30299 0.30661 0.30925 0.31889 0.32249 0.32589 0.33021 0.33892 0.34053 0.34453 0.34791 0.35157 0.35533 0.36483 0.36890 0.37282 0.37565 0.38137 0.38648 0.39422 0.39882 0.40486 0.41418 0.42497 0.43094 0.43423 0.45520 0.45861 0.46473 0.47444 0.48377 0.50757 0.50956 0.51852 0.53559 0.54934 0.55396 0.55830 0.56726 0.58165 0.58414 0.59189 0.60963 0.62467 0.62985 0.63779 0.64724 0.65227 0.65934 0.66511 0.67937 0.68920 0.69225 0.69805 0.71214 0.71820 0.72305 0.73318 0.73904 0.74683 0.75907 0.77724 0.78334 0.80364 0.81271 0.81700 0.82518 0.83520 0.83678 0.85040 0.85799 0.86638 0.87025 0.87394 0.88790 0.89778 0.90377 0.92495 0.93168 0.94999 0.95235 0.97456 0.97971 0.98523 0.98904 0.99989 1.01098 1.02553 1.04250 1.05008 1.07064 1.07683 1.09121 1.10523 1.11259 1.11896 1.13653 1.14218 1.15116 1.17405 1.19258 1.21322 1.21959 1.24756 1.25142 1.26403 1.26850 1.28024 1.29099 1.30151 1.31429 1.33402 1.33982 1.37316 1.39025 1.39875 1.40801 1.41258 1.44197 1.44859 1.46756 1.47402 1.49183 1.52852 1.53182 1.55414 1.56038 1.56687 1.57128 1.58824 1.59383 1.59759 1.61870 1.62168 1.64078 1.65247 1.66370 1.67380 1.68168 1.68601 1.69923 1.71085 1.71813 1.72876 1.74021 1.74809 1.76000 1.76092 1.77986 1.78392 1.80876 1.81987 1.82471 1.84003 1.85924 1.87112 1.88354 1.90277 1.91268 1.93450 1.94061 1.96506 1.97781 1.99696 2.01542 2.02170 2.05006 2.05254 2.06991 2.08683 2.11322 2.13505 2.16044 2.16681 2.18186 2.18480 2.20030 2.28570 2.32125 2.37406 2.40591 2.43989 2.44604 2.46106 2.46637 2.48383 2.49417 2.49788 2.50649 2.51240 2.51419 2.51909 2.52893 2.56895 2.59323 2.61198 2.62571 2.65288 2.67399 2.69435 2.71903 2.76863 2.78613 2.79149 2.79546 2.80843 2.82685 2.86168 2.87161 2.90063 2.91900 2.93400 2.95124 2.97652 2.98400 3.01530 3.02415 3.02977 3.05352 3.06963 3.10098 3.10996 3.12956 3.16177 3.18695 3.19966 3.27545 3.30562 3.35871 3.36633 3.40145 3.48768 3.50401 3.60259 3.74764 3.75776 3.77875 3.79070 3.79500 3.80797 3.81494 3.87334 3.89609 3.96097 3.99268 4.00144 4.00907 4.05421 4.15399 4.51362 4.84467 4.98947 5.06607 5.08449 5.09109 5.11062 5.15621 5.16974 5.23146 5.38484 5.46886 5.50859 5.69066 5.83614 7.14261 7.91582 7.94777 7.97857 13.93431 13.95857 14.02672 17.30019 17.34972 17.35236 17.36269 17.43836 17.44938 17.46181 17.49249 17.50492 23.80531 23.83405 23.85308 23.88006 23.90832 23.92648 35.48224 35.56041 49.89092 49.89460 49.90489 50.02272 163.26879 189.10390 189.11916 189.17267 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.326765 0.145171 -0.191131 -0.297942 -0.054103 -0.181046 -0.078491 -0.266551 0.587596 -0.346714 -0.561317 -0.233421 -0.024293 -0.365900 -0.277974 -0.231694 0.265695 0.200451 0.165542 0.192271 0.180762 0.199517 0.169142 0.176914 0.166675 0.169631 0.164444 -0.00000 -1.75912141e+00 -2.59096772e-01 -6.93458532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4712 -0.6586 -0.1763 4.5229 -125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760 -2.5717 -2.0339 4.6056 16.8742 -2.5701 0.7760 -81.4649 -8.3544 5.9256 -18.5422 5.6196 3.0702 -9.6178 6.4772 -10.6144 -3.2142 -4158.9223 -1523.3022 -922.9609 279.9598 -30.9788 146.1798 -4.1568 -1.9992 17.4230 -832.9321 -884.2659 -406.9360 -16.5670 3.1498 15.0705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2181.939637 2.811E-9 9.143E-6 -7.2852024,4.9847889,2.3004136,-8.8527906,7.0810223,0.298422 C01 [X(C6H11N2O4P1S3)] -1.6293287 0.7133719 -0.0532594 -0.000006397 -0.000008766 -0.000003460 -0.000003649 0.000001362 0.000012127 -0.000016708 -0.000019745 -0.000003949 0.000026737 0.000023027 0.000000349 -0.000000382 -0.000011711 -0.000012192 -0.000009895 0.000006526 0.000000447 0.000005658 0.000009854 -0.000013463 -0.000000990 -0.000006766 0.000004027 -0.000011199 0.000002997 -0.000028055 0.000012547 0.000003392 -0.000017602 0.000002617 0.000021120 0.000014791 0.000008398 -0.000005731 0.000018469 -0.000014256 0.000006970 0.000018537 0.000002586 -0.000003834 0.000010323 -0.000000745 -0.000003910 -0.000004128 0.000001118 -0.000007270 0.000013405 -0.000004311 -0.000006818 -0.000001117 -0.000002215 -0.000003185 -0.000002715 -0.000004991 -0.000001797 -0.000002163 -0.000000858 -0.000000020 0.000001859 0.000000430 -0.000000961 -0.000003145 0.000006089 -0.000001164 -0.000000711 0.000003119 -0.000000151 0.000001018 0.000001376 -0.000001408 -0.000002488 0.000003594 0.000002262 -0.000001144 0.000002154 0.000003849 0.000001842 0.000000173 0.000001878 -0.000000862 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1367,.0872,-1.9515;-2.6177,-.2282,1.403;3.7957,.703,.0653;2.0803,-.1824,-.0775;1.9947,-1.7777,.0719;.9712,.2502,1.0345;-3.3476,2.021,.195;-1.0053,-2.3155,.7679;-1.3087,-.6141,-.7849;-1.9309,.6052,-.9699;-.3384,-1.0362,-1.7621;-1.4784,-1.2652,.4192;-2.6264,.9118,.0643;2.1788,-2.4382,1.3482;.7154,1.6347,1.3372;-3.3261,2.9289,-.9294;.0028,-2.0301,-1.4848;-.7908,-1.0438,-2.7538;2.25,-3.4994,1.1204;1.3117,-2.2484,1.9798;3.1002,-2.094,1.8234;1.6266,2.1249,1.6851;-.0386,1.6322,2.1221;.3287,2.1466,.4517;-2.3058,3.2639,-1.1252;-3.958,3.762,-.6322;-3.7239,2.4364,-1.8186; Gaussian 16 GINC-DEPAZ13 APULGAR Optimization Methidathion CONF23 gas EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1367,.0872,-1.9515;-2.6177,-.2282,1.403;3.7957,.703,.0653;2.0803,-.1824,-.0775;1.9947,-1.7777,.0719;.9712,.2502,1.0345;-3.3476,2.021,.195;-1.0053,-2.3155,.7679;-1.3087,-.6141,-.7849;-1.9309,.6052,-.9699;-.3384,-1.0362,-1.7621;-1.4784,-1.2652,.4192;-2.6264,.9118,.0643;2.1788,-2.4382,1.3482;.7154,1.6347,1.3372;-3.3261,2.9289,-.9294;.0028,-2.0301,-1.4848;-.7908,-1.0438,-2.7538;2.25,-3.4994,1.1204;1.3117,-2.2484,1.9798;3.1002,-2.094,1.8234;1.6266,2.1249,1.6851;-.0386,1.6322,2.1221;.3287,2.1466,.4517;-2.3058,3.2639,-1.1252;-3.958,3.762,-.6322;-3.7239,2.4364,-1.8186; Optimization Methidathion CONF23 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/gas/CONF23/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1155 1.8639 1.8279 1.7584 1.9357 1.6046 1.629 1.4488 1.4401 1.3295 1.4453 1.2035 1.3813 1.4403 1.3794 1.2835 1.0868 1.09 1.0876 1.0894 1.0924 1.0916 1.0884 1.0935 1.0917 1.087 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.7313 87.7731 113.7255 100.6807 105.4956 119.6826 115.5686 99.4447 121.9047 121.3143 116.0786 118.1215 118.562 122.4666 110.3111 115.1775 109.1845 103.8965 107.8429 109.8638 110.8615 125.7429 106.185 128.0586 117.9579 117.1212 124.921 105.5847 109.2743 110.2883 110.0915 110.0809 111.3598 110.5127 105.8141 110.0376 110.4594 110.0632 109.8755 110.2525 105.0769 110.1782 110.9277 109.4511 110.8913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 174.0633 44.7665 -58.2702 67.3478 -54.1214 -172.4482 179.5187 -1.7278 -179.0946 0.917 -162.8694 71.765 -54.9918 -79.1941 47.3545 176.8551 -169.8918 71.7265 -51.0011 -58.8663 -178.4607 62.8917 -179.9779 0.0096 -60.0427 -179.6266 60.8712 -171.5523 -1.8413 60.7833 -177.0238 -56.0889 -108.501 13.692 134.6269 2.409 -178.8759 171.6482 -9.6367 0.238 -179.7495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00305 0.00464 0.00647 0.00720 0.00844 0.00963 0.01259 0.01604 0.02184 0.03207 0.03872 0.03956 0.05221 0.05714 0.07250 0.08374 0.08407 0.08430 0.08444 0.08503 0.08560 0.09008 0.10586 0.11253 0.11386 0.11696 0.12302 0.12802 0.13011 0.13902 0.14024 0.14854 0.15572 0.16901 0.17789 0.17983 0.18716 0.18793 0.18964 0.18988 0.19097 0.19131 0.19393 0.20213 0.22300 0.22599 0.24274 0.26148 0.27326 0.28279 0.29389 0.31535 0.32476 0.33176 0.33263 0.33594 0.33704 0.33851 0.34089 0.34404 0.34456 0.34659 0.34785 0.35541 0.35692 0.36225 0.37646 0.38495 0.39128 0.41446 0.48991 0.62919 0.78531 0.84090 Angle between quadratic step and forces= 76.06 degrees. 1 2 0.00054440 0.00000039 0.00000038 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.99768 3.52221 3.45423 3.32285 3.65786 3.03225 3.07838 2.73785 2.72140 2.51233 2.73118 2.27433 2.61030 2.72178 2.60665 2.42538 2.05369 2.05973 2.05529 2.05868 2.06431 2.06284 2.05671 2.06638 2.06293 2.05418 2.06267 1.75809 1.53193 1.98488 1.75721 1.84125 2.08885 2.01705 1.73564 2.12764 2.11733 2.02595 2.06161 2.06930 2.13745 1.92529 2.01023 1.90563 1.81334 1.88221 1.91748 1.93490 2.19463 1.85328 2.23504 2.05875 2.04415 2.18028 1.84280 1.90720 1.92489 1.92146 1.92127 1.94360 1.92881 1.84680 1.92052 1.92788 1.92097 1.91769 1.92427 1.83394 1.92297 1.93605 1.91028 1.93542 3.03798 0.78132 -1.01701 1.17544 -0.94460 -3.00979 3.13319 -0.03016 -3.12579 0.01600 -2.84261 1.25254 -0.95979 -1.38220 0.82649 3.08670 -2.96517 1.25186 -0.89014 -1.02741 -3.11473 1.09767 -3.14121 0.00017 -1.04794 -3.13508 1.06240 -2.99415 -0.03214 1.06087 -3.08965 -0.97894 -1.89370 0.23897 2.34968 0.04205 -3.12197 2.99583 -0.16819 0.00415 -3.13722 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00002 -0.00009 0.00005 0.00003 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00009 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00010 -0.00003 -0.00007 -0.00007 0.00006 -0.00001 -0.00009 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00012 0.00001 -0.00005 -0.00001 -0.00000 -0.00007 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00007 -0.00006 -0.00004 0.00007 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00015 -0.00010 -0.00006 -0.00007 -0.00015 -0.00004 -0.00001 -0.00012 0.00007 0.00003 -0.00035 -0.00040 -0.00043 -0.00005 0.00006 0.00001 -0.00133 -0.00130 -0.00131 0.00030 0.00032 0.00031 0.00001 0.00005 0.00001 0.00001 0.00001 0.00028 -0.00018 -0.00011 -0.00003 -0.00012 0.00036 0.00044 0.00035 0.00020 0.00009 -0.00028 -0.00039 0.00007 0.00003 0.00001 -0.00002 0.00005 0.00002 -0.00009 0.00005 0.00003 0.00002 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00009 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00010 -0.00003 -0.00007 -0.00007 0.00006 -0.00001 -0.00009 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00012 0.00001 -0.00005 -0.00001 -0.00000 -0.00007 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00007 -0.00006 -0.00004 0.00007 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00015 -0.00010 -0.00006 -0.00007 -0.00015 -0.00004 -0.00001 -0.00012 0.00007 0.00003 -0.00035 -0.00040 -0.00043 -0.00005 0.00006 0.00001 -0.00133 -0.00130 -0.00131 0.00030 0.00032 0.00031 0.00001 0.00005 0.00001 0.00001 0.00001 0.00028 -0.00018 -0.00011 -0.00003 -0.00012 0.00036 0.00044 0.00035 0.00020 0.00009 -0.00028 -0.00039 0.00007 0.00003 3.99769 3.52219 3.45428 3.32287 3.65777 3.03229 3.07841 2.73788 2.72138 2.51232 2.73113 2.27431 2.61030 2.72176 2.60675 2.42541 2.05371 2.05974 2.05528 2.05869 2.06430 2.06285 2.05672 2.06638 2.06294 2.05418 2.06268 1.75811 1.53193 1.98498 1.75718 1.84117 2.08879 2.01711 1.73563 2.12755 2.11735 2.02597 2.06159 2.06928 2.13740 1.92529 2.01034 1.90563 1.81329 1.88221 1.91748 1.93483 2.19463 1.85327 2.23505 2.05878 2.04417 2.18024 1.84277 1.90726 1.92483 1.92142 1.92134 1.94360 1.92881 1.84681 1.92051 1.92786 1.92098 1.91770 1.92429 1.83394 1.92299 1.93604 1.91026 1.93541 3.03783 0.78122 -1.01707 1.17537 -0.94474 -3.00983 3.13318 -0.03028 -3.12572 0.01604 -2.84295 1.25213 -0.96022 -1.38225 0.82655 3.08671 -2.96651 1.25056 -0.89144 -1.02711 -3.11441 1.09798 -3.14120 0.00022 -1.04793 -3.13506 1.06241 -2.99388 -0.03232 1.06075 -3.08968 -0.97906 -1.89334 0.23941 2.35003 0.04225 -3.12188 2.99555 -0.16858 0.00423 -3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002994 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.803636e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1828.4759009609 27 27 27 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 -0.0353890948 0.000000 5.044636 0.000000 3.393696 6.617331 0.000000 2.115481 4.926025 1.935654 0.000000 2.882400 5.044468 3.065546 1.604595 0.000000 2.995046 3.639400 3.020299 1.629009 2.467032 0.000000 5.334435 2.655429 7.265065 5.864433 6.556294 4.742656 0.000000 4.213841 2.712905 5.714466 3.845297 3.126274 3.249723 4.961834 0.000000 2.798686 2.578669 5.339687 3.488866 3.605564 3.042204 3.472909 2.323353 0.000000 3.262295 2.607062 5.820302 4.184137 4.708900 3.544848 2.316954 3.522327 1.381311 0.000000 1.863874 3.983221 4.843104 3.068825 3.058898 3.345309 4.715072 2.912405 1.440304 2.420325 0.000000 3.780006 1.827902 5.640569 3.752896 3.527840 2.945500 3.787277 1.203521 1.379381 2.373320 2.471872 0.000000 4.347980 1.758377 6.425542 4.834345 5.346761 3.784431 1.329466 3.679464 2.187704 1.283454 3.516483 2.486630 0.000000 4.283900 5.281444 3.758643 2.670407 1.448809 2.963824 7.194152 3.238919 4.476605 5.614767 4.239822 3.951502 5.996762 0.000000 3.659003 3.818951 3.460414 2.676956 3.857691 1.440105 4.238142 4.346148 3.695554 3.658630 4.224960 3.750356 3.648343 4.327843 0.000000 5.388621 3.988665 7.527635 6.295696 7.173945 5.431351 1.445279 5.980839 4.079669 2.710691 5.034082 4.777377 2.354924 8.018583 4.811086 0.000000 2.446703 4.295701 4.925297 3.116206 2.540582 3.533285 5.518866 2.484395 2.052988 3.308927 1.086767 2.530639 4.238772 3.595452 4.679942 5.998459 0.000000 2.374422 4.613231 5.659880 4.018451 4.035055 4.373776 4.962427 3.750352 2.080706 2.683582 1.089963 3.254172 3.890492 5.252490 5.116556 5.053615 1.792409 0.000000 4.851749 5.871474 4.600237 3.530732 2.031903 3.962518 7.916023 3.481772 4.961738 6.220635 4.590842 4.402718 6.659779 1.087611 5.362837 8.753102 3.741076 5.503178 0.000000 4.576092 4.455776 4.306499 3.015185 2.080348 2.692999 6.566753 2.615721 4.144963 5.230468 4.265450 3.344687 5.400412 1.089408 3.980749 7.535038 3.709999 5.317685 1.784306 0.000000 4.781521 6.029301 3.376050 2.882310 2.095210 3.263464 7.820442 4.244848 5.332120 6.356120 5.079277 4.860316 6.702494 1.092383 4.452724 8.608439 4.532331 6.098594 1.786632 1.801944 0.000000 4.197286 4.861172 3.057888 2.938670 4.238838 2.089793 5.193636 5.242651 4.713644 4.691937 5.073183 4.768295 4.710249 4.608722 1.091608 5.657880 5.472502 5.965540 5.686757 4.394441 4.470969 0.000000 4.512536 3.260371 4.449309 3.552577 4.468219 2.027982 3.848904 4.284039 3.887075 3.767709 4.722024 3.656245 3.383756 4.699423 1.088366 4.669090 5.140379 5.612557 5.707362 4.111279 4.881230 1.790729 0.000000 3.266466 3.902015 3.775447 2.961822 4.280144 2.085358 3.687335 4.667925 3.439651 3.082620 3.934002 3.860961 3.225997 5.024637 1.093479 3.984604 4.615247 4.659071 6.001235 4.755692 5.248368 1.790610 1.785905 0.000000 4.756598 4.322507 6.723394 5.675604 6.733829 4.948258 2.091133 6.033609 4.018544 2.689501 4.771504 4.856189 2.655181 7.664409 4.224362 1.091654 5.786612 4.848107 8.458065 7.287788 8.162462 4.965732 4.283318 3.267305 0.000000 6.418820 4.675512 8.364516 7.233784 8.162005 6.277592 2.021822 6.900312 5.117837 3.766752 6.115625 5.703211 3.222072 8.945684 5.499556 1.087023 7.068429 6.134190 9.712757 8.409329 9.494279 6.264048 5.242485 4.707469 1.794728 0.000000 5.400258 4.324700 7.943522 6.601475 7.350882 5.913064 2.090112 6.054879 4.025888 2.699769 4.850188 4.873640 2.659785 8.284522 5.505426 1.091519 5.826642 4.646556 8.919581 7.857021 8.964264 6.403213 5.454998 4.654239 1.782332 1.794224 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.043,-1.1265,1.6424;-2.476,1.4044,-.9382;3.4649,-1.5009,-.7053;2.0377,-.3628,-.0613;2.3709,1.1273,.4319;.8623,-.031,-1.1393;-3.7743,-.8923,-.6368;-.3809,2.6048,.2985;-1.1274,.5509,1.0872;-2.0467,-.4507,.8426;-.0879,.2975,2.0514;-1.1134,1.6508,.255;-2.7905,-.1386,-.1557;2.7297,2.1792,-.4974;.2574,-1.0709,-1.9309;-3.9978,-2.1513,.0369;.502,1.2047,2.1512;-.5298,.0148,3.0068;3.0727,3.0081,.1176;1.8476,2.4741,-1.0647;3.5333,1.844,-1.1571;1.0123,-1.5838,-2.5298;-.4643,-.5718,-2.5746;-.2555,-1.7858,-1.2815;-3.1011,-2.7717,-.0144;-4.8224,-2.6156,-.4978;-4.2603,-1.9776,1.0821; 0.5935117 0.2600630 0.2345694 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= 450 RedAO= T EigKep= 1.42D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 463 463 463 463 463 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.93963697113 -2181.93963697 1 2.177396465360e+03 -8.822064732178e+03 2.634288117980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8327 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.70% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.45D-14 1.19D-09 XBig12= 1.94D+02 3.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.45D-14 1.19D-09 XBig12= 6.08D+01 1.09D+00. 81 vectors produced by pass 2 Test12= 3.45D-14 1.19D-09 XBig12= 7.91D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 3.45D-14 1.19D-09 XBig12= 6.30D-03 6.17D-03. 81 vectors produced by pass 4 Test12= 3.45D-14 1.19D-09 XBig12= 2.97D-05 5.32D-04. 77 vectors produced by pass 5 Test12= 3.45D-14 1.19D-09 XBig12= 6.21D-08 2.06D-05. 35 vectors produced by pass 6 Test12= 3.45D-14 1.19D-09 XBig12= 8.38D-11 1.15D-06. 3 vectors produced by pass 7 Test12= 3.45D-14 1.19D-09 XBig12= 1.33D-13 4.67D-08. 1 vectors produced by pass 8 Test12= 3.45D-14 1.19D-09 XBig12= 2.22D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.794 0.925 175.807 0.580 -2.377 158.024 296.818 -2.876 285.131 4.076 -7.239 266.952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28782.800S 2024-05-16T20:16:45.000 -88.90216 -88.87048 -88.81399 -77.19539 -19.20344 -19.16792 -19.16444 -19.13099 -14.41572 -14.37064 -10.32731 -10.32055 -10.26599 -10.25175 -10.23835 -10.23085 -7.98890 -7.95712 -7.90177 -6.67763 -5.95185 -5.94888 -5.94362 -5.92091 -5.91716 -5.91091 -5.86611 -5.85860 -5.85816 -4.83995 -4.83925 -4.83762 -1.13165 -1.09674 -1.08880 -1.04999 -1.04703 -0.89441 -0.82309 -0.80474 -0.76760 -0.74479 -0.71548 -0.70937 -0.68432 -0.65659 -0.59601 -0.57609 -0.54431 -0.53643 -0.52880 -0.52149 -0.49983 -0.49391 -0.48607 -0.47527 -0.47327 -0.45617 -0.45340 -0.44976 -0.44239 -0.43157 -0.41188 -0.40413 -0.39559 -0.38384 -0.36267 -0.35664 -0.34954 -0.34271 -0.32899 -0.31474 -0.30485 -0.30049 -0.28013 -0.25768 -0.24912 -0.24699 -0.03465 -0.02645 -0.01862 -0.01721 -0.00986 0.00094 0.00149 0.00894 0.01422 0.01862 0.02707 0.03122 0.03300 0.03531 0.04062 0.04650 0.05168 0.05586 0.05758 0.06383 0.06564 0.07038 0.07407 0.07961 0.08594 0.08839 0.09143 0.09557 0.09717 0.10232 0.10242 0.10565 0.11129 0.11577 0.11867 0.12472 0.12697 0.13132 0.13685 0.14031 0.14390 0.14569 0.14837 0.15453 0.15732 0.16435 0.16731 0.17003 0.17327 0.17668 0.18233 0.18664 0.19095 0.19298 0.19932 0.20246 0.20824 0.20960 0.21886 0.22163 0.22612 0.23166 0.23467 0.23900 0.24778 0.25590 0.26239 0.26381 0.26865 0.27429 0.27802 0.27989 0.28442 0.28812 0.29258 0.29582 0.30299 0.30661 0.30925 0.31889 0.32249 0.32589 0.33021 0.33892 0.34053 0.34453 0.34791 0.35157 0.35533 0.36483 0.36890 0.37282 0.37565 0.38137 0.38648 0.39422 0.39882 0.40486 0.41418 0.42497 0.43094 0.43423 0.45520 0.45861 0.46473 0.47444 0.48377 0.50757 0.50956 0.51852 0.53559 0.54934 0.55396 0.55830 0.56726 0.58165 0.58414 0.59189 0.60963 0.62467 0.62985 0.63779 0.64724 0.65227 0.65934 0.66511 0.67937 0.68920 0.69225 0.69805 0.71214 0.71820 0.72305 0.73318 0.73904 0.74683 0.75907 0.77724 0.78334 0.80364 0.81271 0.81700 0.82518 0.83520 0.83678 0.85040 0.85799 0.86638 0.87025 0.87394 0.88790 0.89778 0.90377 0.92495 0.93168 0.94999 0.95235 0.97456 0.97971 0.98523 0.98904 0.99989 1.01098 1.02553 1.04250 1.05008 1.07064 1.07683 1.09121 1.10523 1.11259 1.11896 1.13653 1.14218 1.15116 1.17405 1.19258 1.21322 1.21959 1.24756 1.25142 1.26403 1.26850 1.28024 1.29099 1.30151 1.31429 1.33402 1.33982 1.37316 1.39025 1.39875 1.40801 1.41258 1.44197 1.44859 1.46756 1.47402 1.49183 1.52852 1.53182 1.55414 1.56038 1.56687 1.57128 1.58824 1.59383 1.59759 1.61870 1.62168 1.64078 1.65247 1.66370 1.67380 1.68168 1.68601 1.69923 1.71085 1.71813 1.72876 1.74021 1.74809 1.76000 1.76092 1.77986 1.78392 1.80876 1.81987 1.82471 1.84003 1.85924 1.87112 1.88354 1.90277 1.91268 1.93450 1.94061 1.96506 1.97781 1.99696 2.01542 2.02170 2.05006 2.05254 2.06991 2.08683 2.11322 2.13505 2.16044 2.16681 2.18186 2.18480 2.20030 2.28570 2.32125 2.37406 2.40591 2.43989 2.44604 2.46106 2.46637 2.48383 2.49417 2.49788 2.50649 2.51240 2.51419 2.51909 2.52893 2.56895 2.59323 2.61198 2.62571 2.65288 2.67399 2.69435 2.71903 2.76863 2.78613 2.79149 2.79546 2.80843 2.82685 2.86168 2.87161 2.90063 2.91900 2.93400 2.95124 2.97652 2.98400 3.01530 3.02415 3.02977 3.05352 3.06963 3.10098 3.10996 3.12956 3.16177 3.18695 3.19966 3.27545 3.30562 3.35871 3.36633 3.40145 3.48768 3.50401 3.60259 3.74764 3.75776 3.77875 3.79070 3.79500 3.80797 3.81494 3.87334 3.89609 3.96097 3.99268 4.00144 4.00907 4.05421 4.15399 4.51362 4.84467 4.98947 5.06607 5.08449 5.09109 5.11062 5.15621 5.16974 5.23146 5.38484 5.46886 5.50859 5.69066 5.83614 7.14261 7.91582 7.94777 7.97857 13.93431 13.95857 14.02672 17.30019 17.34972 17.35236 17.36269 17.43836 17.44938 17.46181 17.49249 17.50492 23.80531 23.83405 23.85308 23.88006 23.90832 23.92648 35.48224 35.56041 49.89092 49.89460 49.90489 50.02272 163.26879 189.10390 189.11916 189.17267 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.326765 0.145171 -0.191131 -0.297941 -0.054103 -0.181046 -0.078491 -0.266551 0.587596 -0.346714 -0.561317 -0.233421 -0.024293 -0.365900 -0.277974 -0.231694 0.265695 0.200451 0.165542 0.192271 0.180762 0.199517 0.169142 0.176914 0.166675 0.169631 0.164444 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 S S S P O O O O N N C C C C C C 0.326765 0.145171 -0.191131 -0.297941 -0.054103 -0.181046 -0.078491 -0.266551 0.587596 -0.346714 -0.095172 -0.233421 -0.024293 0.172675 0.267599 0.269056 0.00000 -1.75912191e+00 -2.59097293e-01 -6.93466238e-02 2.08793828e+02 9.25463207e-01 1.75806508e+02 5.80406987e-01 -2.37658765e+00 1.58024441e+02 0.0019 0.0025 0.0033 2.5131 7.5135 8.5152 26.3872 49.7421 65.5567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3308 49.7319 65.5540 82.7492 93.8585 110.2080 111.6814 117.7425 120.4590 143.8991 155.6316 164.0391 169.5104 201.0888 205.0846 228.9739 277.8228 295.5034 335.0227 342.7097 370.5953 377.5248 422.7052 429.7366 436.6119 505.1989 534.5262 581.1744 599.5986 619.1362 642.4891 659.7287 742.6113 763.6865 771.5458 806.7920 923.3919 962.0669 994.7449 1038.3309 1055.5415 1136.9524 1171.6307 1172.1696 1177.7697 1192.2767 1194.7055 1210.5088 1264.5729 1305.0530 1333.6585 1359.7449 1464.3563 1471.3764 1471.8781 1472.2031 1483.4220 1489.8761 1492.0633 1493.5737 1496.9020 1499.3811 1640.6870 1785.6410 3028.5415 3042.0397 3042.7643 3083.5666 3104.7179 3116.8470 3130.0257 3141.5395 3155.2592 3162.7828 3168.2037 5.9704 5.1955 8.1040 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0.000001377 -0.000001409 -0.000002487 0.000003595 0.000002263 -0.000001146 0.000002157 0.000003847 0.000001838 0.000000174 0.000001881 -0.000000863 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1367,.0872,-1.9515;-2.6177,-.2282,1.403;3.7957,.703,.0653;2.0803,-.1824,-.0775;1.9947,-1.7777,.0719;.9712,.2502,1.0345;-3.3476,2.021,.195;-1.0053,-2.3155,.7679;-1.3087,-.6141,-.7849;-1.9309,.6052,-.9699;-.3384,-1.0362,-1.7621;-1.4784,-1.2652,.4192;-2.6264,.9118,.0643;2.1788,-2.4382,1.3482;.7154,1.6347,1.3372;-3.3261,2.9289,-.9294;.0028,-2.0301,-1.4848;-.7908,-1.0438,-2.7538;2.25,-3.4994,1.1204;1.3117,-2.2484,1.9798;3.1002,-2.094,1.8234;1.6266,2.1249,1.6851;-.0386,1.6322,2.1221;.3287,2.1466,.4517;-2.3058,3.2639,-1.1252;-3.958,3.762,-.6322;-3.7239,2.4364,-1.8186; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1367,.0872,-1.9515;-2.6177,-.2282,1.403;3.7957,.703,.0653;2.0803,-.1824,-.0775;1.9947,-1.7777,.0719;.9712,.2502,1.0345;-3.3476,2.021,.195;-1.0053,-2.3155,.7679;-1.3087,-.6141,-.7849;-1.9309,.6052,-.9699;-.3384,-1.0362,-1.7621;-1.4784,-1.2652,.4192;-2.6264,.9118,.0643;2.1788,-2.4382,1.3482;.7154,1.6347,1.3372;-3.3261,2.9289,-.9294;.0028,-2.0301,-1.4848;-.7908,-1.0438,-2.7538;2.25,-3.4994,1.1204;1.3117,-2.2484,1.9798;3.1002,-2.094,1.8234;1.6266,2.1249,1.6851;-.0386,1.6322,2.1221;.3287,2.1466,.4517;-2.3058,3.2639,-1.1252;-3.958,3.762,-.6322;-3.7239,2.4364,-1.8186; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/gas/CONF2 #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 Methidathion CONF23 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1828.4759009609 27 27 27 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 -0.0353890948 0.000000 5.044636 0.000000 3.393696 6.617331 0.000000 2.115481 4.926025 1.935654 0.000000 2.882400 5.044468 3.065546 1.604595 0.000000 2.995046 3.639400 3.020299 1.629009 2.467032 0.000000 5.334435 2.655429 7.265065 5.864433 6.556294 4.742656 0.000000 4.213841 2.712905 5.714466 3.845297 3.126274 3.249723 4.961834 0.000000 2.798686 2.578669 5.339687 3.488866 3.605564 3.042204 3.472909 2.323353 0.000000 3.262295 2.607062 5.820302 4.184137 4.708900 3.544848 2.316954 3.522327 1.381311 0.000000 1.863874 3.983221 4.843104 3.068825 3.058898 3.345309 4.715072 2.912405 1.440304 2.420325 0.000000 3.780006 1.827902 5.640569 3.752896 3.527840 2.945500 3.787277 1.203521 1.379381 2.373320 2.471872 0.000000 4.347980 1.758377 6.425542 4.834345 5.346761 3.784431 1.329466 3.679464 2.187704 1.283454 3.516483 2.486630 0.000000 4.283900 5.281444 3.758643 2.670407 1.448809 2.963824 7.194152 3.238919 4.476605 5.614767 4.239822 3.951502 5.996762 0.000000 3.659003 3.818951 3.460414 2.676956 3.857691 1.440105 4.238142 4.346148 3.695554 3.658630 4.224960 3.750356 3.648343 4.327843 0.000000 5.388621 3.988665 7.527635 6.295696 7.173945 5.431351 1.445279 5.980839 4.079669 2.710691 5.034082 4.777377 2.354924 8.018583 4.811086 0.000000 2.446703 4.295701 4.925297 3.116206 2.540582 3.533285 5.518866 2.484395 2.052988 3.308927 1.086767 2.530639 4.238772 3.595452 4.679942 5.998459 0.000000 2.374422 4.613231 5.659880 4.018451 4.035055 4.373776 4.962427 3.750352 2.080706 2.683582 1.089963 3.254172 3.890492 5.252490 5.116556 5.053615 1.792409 0.000000 4.851749 5.871474 4.600237 3.530732 2.031903 3.962518 7.916023 3.481772 4.961738 6.220635 4.590842 4.402718 6.659779 1.087611 5.362837 8.753102 3.741076 5.503178 0.000000 4.576092 4.455776 4.306499 3.015185 2.080348 2.692999 6.566753 2.615721 4.144963 5.230468 4.265450 3.344687 5.400412 1.089408 3.980749 7.535038 3.709999 5.317685 1.784306 0.000000 4.781521 6.029301 3.376050 2.882310 2.095210 3.263464 7.820442 4.244848 5.332120 6.356120 5.079277 4.860316 6.702494 1.092383 4.452724 8.608439 4.532331 6.098594 1.786632 1.801944 0.000000 4.197286 4.861172 3.057888 2.938670 4.238838 2.089793 5.193636 5.242651 4.713644 4.691937 5.073183 4.768295 4.710249 4.608722 1.091608 5.657880 5.472502 5.965540 5.686757 4.394441 4.470969 0.000000 4.512536 3.260371 4.449309 3.552577 4.468219 2.027982 3.848904 4.284039 3.887075 3.767709 4.722024 3.656245 3.383756 4.699423 1.088366 4.669090 5.140379 5.612557 5.707362 4.111279 4.881230 1.790729 0.000000 3.266466 3.902015 3.775447 2.961822 4.280144 2.085358 3.687335 4.667925 3.439651 3.082620 3.934002 3.860961 3.225997 5.024637 1.093479 3.984604 4.615247 4.659071 6.001235 4.755692 5.248368 1.790610 1.785905 0.000000 4.756598 4.322507 6.723394 5.675604 6.733829 4.948258 2.091133 6.033609 4.018544 2.689501 4.771504 4.856189 2.655181 7.664409 4.224362 1.091654 5.786612 4.848107 8.458065 7.287788 8.162462 4.965732 4.283318 3.267305 0.000000 6.418820 4.675512 8.364516 7.233784 8.162005 6.277592 2.021822 6.900312 5.117837 3.766752 6.115625 5.703211 3.222072 8.945684 5.499556 1.087023 7.068429 6.134190 9.712757 8.409329 9.494279 6.264048 5.242485 4.707469 1.794728 0.000000 5.400258 4.324700 7.943522 6.601475 7.350882 5.913064 2.090112 6.054879 4.025888 2.699769 4.850188 4.873640 2.659785 8.284522 5.505426 1.091519 5.826642 4.646556 8.919581 7.857021 8.964264 6.403213 5.454998 4.654239 1.782332 1.794224 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.043,-1.1265,1.6424;-2.476,1.4044,-.9382;3.4649,-1.5009,-.7053;2.0377,-.3628,-.0613;2.3709,1.1273,.4319;.8623,-.031,-1.1393;-3.7743,-.8923,-.6368;-.3809,2.6048,.2985;-1.1274,.5509,1.0872;-2.0467,-.4507,.8426;-.0879,.2975,2.0514;-1.1134,1.6508,.255;-2.7905,-.1386,-.1557;2.7297,2.1792,-.4974;.2574,-1.0709,-1.9309;-3.9978,-2.1513,.0369;.502,1.2047,2.1512;-.5298,.0148,3.0068;3.0727,3.0081,.1176;1.8476,2.4741,-1.0647;3.5333,1.844,-1.1571;1.0123,-1.5838,-2.5298;-.4643,-.5718,-2.5746;-.2555,-1.7858,-1.2815;-3.1011,-2.7717,-.0144;-4.8224,-2.6156,-.4978;-4.2603,-1.9776,1.0821; 0.5935117 0.2600630 0.2345694 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= 450 RedAO= T EigKep= 1.42D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 463 463 463 463 463 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.93963697093 -2181.93963697 1 2.177396464600e+03 -8.822064730371e+03 2.634288116934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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. PT289.500S 2024-05-16T20:16:58.000 -88.90216 -88.87048 -88.81399 -77.19539 -19.20344 -19.16792 -19.16444 -19.13099 -14.41572 -14.37064 -10.32731 -10.32055 -10.26599 -10.25175 -10.23835 -10.23085 -7.98890 -7.95712 -7.90177 -6.67763 -5.95185 -5.94888 -5.94362 -5.92091 -5.91716 -5.91091 -5.86611 -5.85860 -5.85816 -4.83995 -4.83925 -4.83762 -1.13165 -1.09674 -1.08880 -1.04999 -1.04703 -0.89441 -0.82309 -0.80474 -0.76760 -0.74479 -0.71548 -0.70937 -0.68432 -0.65659 -0.59601 -0.57609 -0.54431 -0.53643 -0.52880 -0.52149 -0.49983 -0.49391 -0.48607 -0.47527 -0.47327 -0.45617 -0.45340 -0.44976 -0.44239 -0.43157 -0.41188 -0.40413 -0.39559 -0.38384 -0.36267 -0.35664 -0.34954 -0.34271 -0.32899 -0.31474 -0.30485 -0.30049 -0.28013 -0.25768 -0.24912 -0.24699 -0.03465 -0.02645 -0.01862 -0.01721 -0.00986 0.00094 0.00149 0.00894 0.01422 0.01862 0.02707 0.03122 0.03300 0.03531 0.04062 0.04650 0.05168 0.05586 0.05758 0.06383 0.06564 0.07038 0.07407 0.07961 0.08594 0.08839 0.09143 0.09557 0.09717 0.10232 0.10242 0.10565 0.11129 0.11577 0.11867 0.12472 0.12697 0.13132 0.13685 0.14031 0.14390 0.14569 0.14837 0.15453 0.15732 0.16435 0.16731 0.17003 0.17327 0.17668 0.18233 0.18664 0.19095 0.19298 0.19932 0.20246 0.20824 0.20960 0.21886 0.22163 0.22612 0.23166 0.23467 0.23900 0.24778 0.25590 0.26239 0.26381 0.26865 0.27429 0.27802 0.27989 0.28442 0.28812 0.29258 0.29582 0.30299 0.30661 0.30925 0.31889 0.32249 0.32589 0.33021 0.33892 0.34053 0.34453 0.34791 0.35157 0.35533 0.36483 0.36890 0.37282 0.37565 0.38137 0.38648 0.39422 0.39882 0.40486 0.41418 0.42497 0.43094 0.43423 0.45520 0.45861 0.46473 0.47444 0.48377 0.50757 0.50956 0.51852 0.53559 0.54934 0.55396 0.55830 0.56726 0.58165 0.58414 0.59189 0.60963 0.62467 0.62985 0.63779 0.64724 0.65227 0.65934 0.66511 0.67937 0.68920 0.69225 0.69805 0.71214 0.71820 0.72305 0.73318 0.73904 0.74683 0.75907 0.77724 0.78334 0.80364 0.81271 0.81700 0.82518 0.83520 0.83678 0.85040 0.85799 0.86638 0.87025 0.87394 0.88790 0.89778 0.90377 0.92495 0.93168 0.94999 0.95235 0.97456 0.97971 0.98523 0.98904 0.99989 1.01098 1.02553 1.04250 1.05008 1.07064 1.07683 1.09121 1.10523 1.11259 1.11896 1.13653 1.14218 1.15116 1.17405 1.19258 1.21322 1.21959 1.24756 1.25142 1.26403 1.26850 1.28024 1.29099 1.30151 1.31429 1.33402 1.33982 1.37316 1.39025 1.39875 1.40801 1.41258 1.44197 1.44859 1.46756 1.47402 1.49183 1.52852 1.53182 1.55414 1.56038 1.56687 1.57128 1.58824 1.59383 1.59759 1.61870 1.62168 1.64078 1.65247 1.66370 1.67380 1.68168 1.68601 1.69923 1.71085 1.71813 1.72876 1.74021 1.74809 1.76000 1.76092 1.77986 1.78392 1.80876 1.81987 1.82471 1.84003 1.85924 1.87112 1.88354 1.90277 1.91268 1.93450 1.94061 1.96506 1.97781 1.99696 2.01542 2.02170 2.05006 2.05254 2.06991 2.08683 2.11322 2.13505 2.16044 2.16681 2.18186 2.18480 2.20030 2.28570 2.32125 2.37406 2.40591 2.43989 2.44604 2.46106 2.46637 2.48383 2.49417 2.49788 2.50649 2.51240 2.51419 2.51909 2.52893 2.56895 2.59323 2.61198 2.62571 2.65288 2.67399 2.69435 2.71903 2.76863 2.78613 2.79149 2.79546 2.80843 2.82685 2.86168 2.87161 2.90063 2.91900 2.93400 2.95124 2.97652 2.98400 3.01530 3.02415 3.02977 3.05352 3.06963 3.10098 3.10996 3.12956 3.16177 3.18695 3.19966 3.27545 3.30562 3.35871 3.36633 3.40145 3.48768 3.50401 3.60259 3.74764 3.75776 3.77875 3.79070 3.79500 3.80797 3.81494 3.87334 3.89609 3.96097 3.99268 4.00144 4.00907 4.05421 4.15399 4.51362 4.84467 4.98947 5.06607 5.08449 5.09109 5.11062 5.15621 5.16974 5.23146 5.38484 5.46886 5.50859 5.69066 5.83614 7.14261 7.91582 7.94777 7.97857 13.93431 13.95857 14.02672 17.30019 17.34972 17.35236 17.36269 17.43836 17.44938 17.46181 17.49249 17.50492 23.80531 23.83405 23.85308 23.88006 23.90832 23.92648 35.48224 35.56041 49.89092 49.89460 49.90489 50.02272 163.26879 189.10390 189.11916 189.17267 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.326765 0.145171 -0.191131 -0.297942 -0.054103 -0.181046 -0.078491 -0.266551 0.587596 -0.346713 -0.561317 -0.233421 -0.024293 -0.365900 -0.277974 -0.231694 0.265695 0.200451 0.165542 0.192271 0.180762 0.199517 0.169142 0.176914 0.166675 0.169631 0.164444 0.00000 -4.4712 -0.6586 -0.1763 4.5229 -125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760 -2.5717 -2.0339 4.6056 16.8742 -2.5701 0.7760 -81.4649 -8.3544 5.9256 -18.5422 5.6196 3.0703 -9.6178 6.4772 -10.6144 -3.2142 -4158.9224 -1523.3021 -922.9609 279.9598 -30.9788 146.1798 -4.1568 -1.9992 17.4230 -832.9321 -884.2659 -406.9360 -16.5670 3.1498 15.0705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Methidathion CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.939637 RMSD=3.581e-09 Dipole=-1.629328,0.7133706,-0.0532599 Quadrupole=-7.2852107,4.9847949,2.3004159,-8.8527876,7.0810253,0.2984181 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1367199 0.0871704113 -1.951548054 0 -2.617711691 -0.2282413434 1.4030174168 0 3.7957430111 0.7029528464 0.0652767299 0 2.080348944 -0.1823742728 -0.0774691705 0 1.9946639836 -1.7777007233 0.0719184603 0 0.9712319814 0.2501846783 1.0344759953 0 -3.3475791001 2.0210218348 0.1949553594 0 -1.0053393587 -2.3155078455 0.7678593636 0 -1.3086546069 -0.6140762338 -0.7849120983 0 -1.9309363806 0.6051778448 -0.9698551839 0 -0.3384413738 -1.036237284 -1.7621237033 0 -1.4784388748 -1.2652374073 0.4191872413 0 -2.6264031408 0.9118221296 0.0643348124 0 2.1788037226 -2.4382373475 1.3481753632 0 0.7153994261 1.63466737 1.3372274312 0 -3.3261338995 2.9288888657 -0.9293887778 0 0.002795827 -2.030069304 -1.4847853748 0 -0.7907528522 -1.0438273233 -2.7537766298 0 2.2499548194 -3.4993528148 1.1204271039 0 1.3117167268 -2.2483604642 1.9797738496 0 3.1002128372 -2.0940152503 1.823377905 0 1.6266170877 2.1248653287 1.6850722736 0 -0.0386307809 1.6322235011 2.1220674798 0 0.3286613007 2.1465577021 0.4517337883 0 -2.3057675972 3.263898375 -1.125167742 0 -3.9580348122 3.7619640083 -0.6322249763 0 -3.7239383084 2.4364491185 -1.8185840055 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1367,.0872,-1.9515;-2.6177,-.2282,1.403;3.7957,.703,.0653;2.0803,-.1824,-.0775;1.9947,-1.7777,.0719;.9712,.2502,1.0345;-3.3476,2.021,.195;-1.0053,-2.3155,.7679;-1.3087,-.6141,-.7849;-1.9309,.6052,-.9699;-.3384,-1.0362,-1.7621;-1.4784,-1.2652,.4192;-2.6264,.9118,.0643;2.1788,-2.4382,1.3482;.7154,1.6347,1.3372;-3.3261,2.9289,-.9294;.0028,-2.0301,-1.4848;-.7908,-1.0438,-2.7538;2.25,-3.4994,1.1204;1.3117,-2.2484,1.9798;3.1002,-2.094,1.8234;1.6266,2.1249,1.6851;-.0386,1.6322,2.1221;.3287,2.1466,.4517;-2.3058,3.2639,-1.1252;-3.958,3.762,-.6322;-3.7239,2.4364,-1.8186; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/gas/CONF2 #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 Methidathion CONF23 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1828.4759009609 27 27 27 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 -0.0353890948 0.000000 5.044636 0.000000 3.393696 6.617331 0.000000 2.115481 4.926025 1.935654 0.000000 2.882400 5.044468 3.065546 1.604595 0.000000 2.995046 3.639400 3.020299 1.629009 2.467032 0.000000 5.334435 2.655429 7.265065 5.864433 6.556294 4.742656 0.000000 4.213841 2.712905 5.714466 3.845297 3.126274 3.249723 4.961834 0.000000 2.798686 2.578669 5.339687 3.488866 3.605564 3.042204 3.472909 2.323353 0.000000 3.262295 2.607062 5.820302 4.184137 4.708900 3.544848 2.316954 3.522327 1.381311 0.000000 1.863874 3.983221 4.843104 3.068825 3.058898 3.345309 4.715072 2.912405 1.440304 2.420325 0.000000 3.780006 1.827902 5.640569 3.752896 3.527840 2.945500 3.787277 1.203521 1.379381 2.373320 2.471872 0.000000 4.347980 1.758377 6.425542 4.834345 5.346761 3.784431 1.329466 3.679464 2.187704 1.283454 3.516483 2.486630 0.000000 4.283900 5.281444 3.758643 2.670407 1.448809 2.963824 7.194152 3.238919 4.476605 5.614767 4.239822 3.951502 5.996762 0.000000 3.659003 3.818951 3.460414 2.676956 3.857691 1.440105 4.238142 4.346148 3.695554 3.658630 4.224960 3.750356 3.648343 4.327843 0.000000 5.388621 3.988665 7.527635 6.295696 7.173945 5.431351 1.445279 5.980839 4.079669 2.710691 5.034082 4.777377 2.354924 8.018583 4.811086 0.000000 2.446703 4.295701 4.925297 3.116206 2.540582 3.533285 5.518866 2.484395 2.052988 3.308927 1.086767 2.530639 4.238772 3.595452 4.679942 5.998459 0.000000 2.374422 4.613231 5.659880 4.018451 4.035055 4.373776 4.962427 3.750352 2.080706 2.683582 1.089963 3.254172 3.890492 5.252490 5.116556 5.053615 1.792409 0.000000 4.851749 5.871474 4.600237 3.530732 2.031903 3.962518 7.916023 3.481772 4.961738 6.220635 4.590842 4.402718 6.659779 1.087611 5.362837 8.753102 3.741076 5.503178 0.000000 4.576092 4.455776 4.306499 3.015185 2.080348 2.692999 6.566753 2.615721 4.144963 5.230468 4.265450 3.344687 5.400412 1.089408 3.980749 7.535038 3.709999 5.317685 1.784306 0.000000 4.781521 6.029301 3.376050 2.882310 2.095210 3.263464 7.820442 4.244848 5.332120 6.356120 5.079277 4.860316 6.702494 1.092383 4.452724 8.608439 4.532331 6.098594 1.786632 1.801944 0.000000 4.197286 4.861172 3.057888 2.938670 4.238838 2.089793 5.193636 5.242651 4.713644 4.691937 5.073183 4.768295 4.710249 4.608722 1.091608 5.657880 5.472502 5.965540 5.686757 4.394441 4.470969 0.000000 4.512536 3.260371 4.449309 3.552577 4.468219 2.027982 3.848904 4.284039 3.887075 3.767709 4.722024 3.656245 3.383756 4.699423 1.088366 4.669090 5.140379 5.612557 5.707362 4.111279 4.881230 1.790729 0.000000 3.266466 3.902015 3.775447 2.961822 4.280144 2.085358 3.687335 4.667925 3.439651 3.082620 3.934002 3.860961 3.225997 5.024637 1.093479 3.984604 4.615247 4.659071 6.001235 4.755692 5.248368 1.790610 1.785905 0.000000 4.756598 4.322507 6.723394 5.675604 6.733829 4.948258 2.091133 6.033609 4.018544 2.689501 4.771504 4.856189 2.655181 7.664409 4.224362 1.091654 5.786612 4.848107 8.458065 7.287788 8.162462 4.965732 4.283318 3.267305 0.000000 6.418820 4.675512 8.364516 7.233784 8.162005 6.277592 2.021822 6.900312 5.117837 3.766752 6.115625 5.703211 3.222072 8.945684 5.499556 1.087023 7.068429 6.134190 9.712757 8.409329 9.494279 6.264048 5.242485 4.707469 1.794728 0.000000 5.400258 4.324700 7.943522 6.601475 7.350882 5.913064 2.090112 6.054879 4.025888 2.699769 4.850188 4.873640 2.659785 8.284522 5.505426 1.091519 5.826642 4.646556 8.919581 7.857021 8.964264 6.403213 5.454998 4.654239 1.782332 1.794224 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.043,-1.1265,1.6424;-2.476,1.4044,-.9382;3.4649,-1.5009,-.7053;2.0377,-.3628,-.0613;2.3709,1.1273,.4319;.8623,-.031,-1.1393;-3.7743,-.8923,-.6368;-.3809,2.6048,.2985;-1.1274,.5509,1.0872;-2.0467,-.4507,.8426;-.0879,.2975,2.0514;-1.1134,1.6508,.255;-2.7905,-.1386,-.1557;2.7297,2.1792,-.4974;.2574,-1.0709,-1.9309;-3.9978,-2.1513,.0369;.502,1.2047,2.1512;-.5298,.0148,3.0068;3.0727,3.0081,.1176;1.8476,2.4741,-1.0647;3.5333,1.844,-1.1571;1.0123,-1.5838,-2.5298;-.4643,-.5718,-2.5746;-.2555,-1.7858,-1.2815;-3.1011,-2.7717,-.0144;-4.8224,-2.6156,-.4978;-4.2603,-1.9776,1.0821; 0.5935117 0.2600630 0.2345694 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= 450 RedAO= T EigKep= 1.42D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 463 463 463 463 463 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.93963697093 -2181.93963697 1 2.177396464600e+03 -8.822064730371e+03 2.634288116934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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 4.8430 256.01 0.0071 0.000 76 79 -0.31480 77 79 0.48097 77 80 0.10396 77 81 0.10521 78 79 -0.34222 -2181.76166023 2 Singlet-A 5.0596 245.05 0.0002 0.000 75 79 -0.11142 77 79 0.31670 77 81 -0.14268 78 79 0.47286 78 81 -0.27196 78 82 0.17705 3 Singlet-A 5.2315 236.99 0.0078 0.000 77 79 -0.13562 77 80 0.21336 77 82 0.27015 78 79 -0.20857 78 80 0.36638 78 82 0.37909 4 Singlet-A 5.3106 233.47 0.0015 0.000 76 79 0.43623 76 81 -0.13429 76 82 0.13660 77 79 0.21911 77 81 -0.27496 77 82 0.22192 78 79 -0.14699 78 81 0.15114 78 82 -0.13085 5 Singlet-A 5.3469 231.88 0.0367 0.000 76 80 -0.13319 77 79 -0.19056 77 80 0.53107 78 80 -0.31025 6 Singlet-A 5.5022 225.34 0.0080 0.000 77 79 0.10904 77 80 0.19419 77 81 0.12609 78 79 0.21325 78 80 0.41170 78 81 0.27078 78 82 -0.32555 7 Singlet-A 5.5084 225.08 0.0598 0.000 76 79 -0.28028 76 80 0.27564 76 82 0.11800 77 79 -0.14515 77 80 -0.14034 77 82 0.35234 78 81 -0.21539 78 82 -0.24360 8 Singlet-A 5.5370 223.92 0.0084 0.000 75 81 -0.10286 76 79 -0.26343 76 81 0.17902 77 81 -0.24750 77 82 0.12433 78 79 0.12090 78 80 -0.18994 78 81 0.43856 78 82 0.18541 9 Singlet-A 5.6198 220.62 0.0479 0.000 76 79 0.11224 76 80 0.11197 76 81 -0.20060 76 82 0.12175 77 80 -0.15817 77 81 0.48642 77 82 0.19241 78 79 0.12695 78 80 -0.15163 78 81 0.13998 78 82 0.18289 10 Singlet-A 5.6953 217.69 0.0140 0.000 76 80 0.50093 76 82 0.23265 77 80 0.15980 77 82 -0.35668 78 82 0.12729 PT14986.500S 2024-05-16T20:27:26.000 -88.90216 -88.87048 -88.81399 -77.19539 -19.20344 -19.16792 -19.16444 -19.13099 -14.41572 -14.37064 -10.32731 -10.32055 -10.26599 -10.25175 -10.23835 -10.23085 -7.98890 -7.95712 -7.90177 -6.67763 -5.95185 -5.94888 -5.94362 -5.92091 -5.91716 -5.91091 -5.86611 -5.85860 -5.85816 -4.83995 -4.83925 -4.83762 -1.13165 -1.09674 -1.08880 -1.04999 -1.04703 -0.89441 -0.82309 -0.80474 -0.76760 -0.74479 -0.71548 -0.70937 -0.68432 -0.65659 -0.59601 -0.57609 -0.54431 -0.53643 -0.52880 -0.52149 -0.49983 -0.49391 -0.48607 -0.47527 -0.47327 -0.45617 -0.45340 -0.44976 -0.44239 -0.43157 -0.41188 -0.40413 -0.39559 -0.38384 -0.36267 -0.35664 -0.34954 -0.34271 -0.32899 -0.31474 -0.30485 -0.30049 -0.28013 -0.25768 -0.24912 -0.24699 -0.03465 -0.02645 -0.01862 -0.01721 -0.00986 0.00094 0.00149 0.00894 0.01422 0.01862 0.02707 0.03122 0.03300 0.03531 0.04062 0.04650 0.05168 0.05586 0.05758 0.06383 0.06564 0.07038 0.07407 0.07961 0.08594 0.08839 0.09143 0.09557 0.09717 0.10232 0.10242 0.10565 0.11129 0.11577 0.11867 0.12472 0.12697 0.13132 0.13685 0.14031 0.14390 0.14569 0.14837 0.15453 0.15732 0.16435 0.16731 0.17003 0.17327 0.17668 0.18233 0.18664 0.19095 0.19298 0.19932 0.20246 0.20824 0.20960 0.21886 0.22163 0.22612 0.23166 0.23467 0.23900 0.24778 0.25590 0.26239 0.26381 0.26865 0.27429 0.27802 0.27989 0.28442 0.28812 0.29258 0.29582 0.30299 0.30661 0.30925 0.31889 0.32249 0.32589 0.33021 0.33892 0.34053 0.34453 0.34791 0.35157 0.35533 0.36483 0.36890 0.37282 0.37565 0.38137 0.38648 0.39422 0.39882 0.40486 0.41418 0.42497 0.43094 0.43423 0.45520 0.45861 0.46473 0.47444 0.48377 0.50757 0.50956 0.51852 0.53559 0.54934 0.55396 0.55830 0.56726 0.58165 0.58414 0.59189 0.60963 0.62467 0.62985 0.63779 0.64724 0.65227 0.65934 0.66511 0.67937 0.68920 0.69225 0.69805 0.71214 0.71820 0.72305 0.73318 0.73904 0.74683 0.75907 0.77724 0.78334 0.80364 0.81271 0.81700 0.82518 0.83520 0.83678 0.85040 0.85799 0.86638 0.87025 0.87394 0.88790 0.89778 0.90377 0.92495 0.93168 0.94999 0.95235 0.97456 0.97971 0.98523 0.98904 0.99989 1.01098 1.02553 1.04250 1.05008 1.07064 1.07683 1.09121 1.10523 1.11259 1.11896 1.13653 1.14218 1.15116 1.17405 1.19258 1.21322 1.21959 1.24756 1.25142 1.26403 1.26850 1.28024 1.29099 1.30151 1.31429 1.33402 1.33982 1.37316 1.39025 1.39875 1.40801 1.41258 1.44197 1.44859 1.46756 1.47402 1.49183 1.52852 1.53182 1.55414 1.56038 1.56687 1.57128 1.58824 1.59383 1.59759 1.61870 1.62168 1.64078 1.65247 1.66370 1.67380 1.68168 1.68601 1.69923 1.71085 1.71813 1.72876 1.74021 1.74809 1.76000 1.76092 1.77986 1.78392 1.80876 1.81987 1.82471 1.84003 1.85924 1.87112 1.88354 1.90277 1.91268 1.93450 1.94061 1.96506 1.97781 1.99696 2.01542 2.02170 2.05006 2.05254 2.06991 2.08683 2.11322 2.13505 2.16044 2.16681 2.18186 2.18480 2.20030 2.28570 2.32125 2.37406 2.40591 2.43989 2.44604 2.46106 2.46637 2.48383 2.49417 2.49788 2.50649 2.51240 2.51419 2.51909 2.52893 2.56895 2.59323 2.61198 2.62571 2.65288 2.67399 2.69435 2.71903 2.76863 2.78613 2.79149 2.79546 2.80843 2.82685 2.86168 2.87161 2.90063 2.91900 2.93400 2.95124 2.97652 2.98400 3.01530 3.02415 3.02977 3.05352 3.06963 3.10098 3.10996 3.12956 3.16177 3.18695 3.19966 3.27545 3.30562 3.35871 3.36633 3.40145 3.48768 3.50401 3.60259 3.74764 3.75776 3.77875 3.79070 3.79500 3.80797 3.81494 3.87334 3.89609 3.96097 3.99268 4.00144 4.00907 4.05421 4.15399 4.51362 4.84467 4.98947 5.06607 5.08449 5.09109 5.11062 5.15621 5.16974 5.23146 5.38484 5.46886 5.50859 5.69066 5.83614 7.14261 7.91582 7.94777 7.97857 13.93431 13.95857 14.02672 17.30019 17.34972 17.35236 17.36269 17.43836 17.44938 17.46181 17.49249 17.50492 23.80531 23.83405 23.85308 23.88006 23.90832 23.92648 35.48224 35.56041 49.89092 49.89460 49.90489 50.02272 163.26879 189.10390 189.11916 189.17267 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.326765 0.145171 -0.191131 -0.297942 -0.054103 -0.181046 -0.078491 -0.266551 0.587596 -0.346713 -0.561317 -0.233421 -0.024293 -0.365900 -0.277974 -0.231694 0.265695 0.200451 0.165542 0.192271 0.180762 0.199517 0.169142 0.176914 0.166675 0.169631 0.164444 -0.00000 -4.4712 -0.6586 -0.1763 4.5229 -125.4076 -124.8698 -118.2303 16.8742 -2.5701 0.7760 -2.5717 -2.0339 4.6056 16.8742 -2.5701 0.7760 -81.4649 -8.3544 5.9256 -18.5422 5.6196 3.0703 -9.6178 6.4772 -10.6144 -3.2142 -4158.9224 -1523.3021 -922.9609 279.9598 -30.9788 146.1798 -4.1568 -1.9992 17.4230 -832.9321 -884.2659 -406.9360 -16.5670 3.1498 15.0705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum MethidathionCONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.939637 RMSD=3.576e-09 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1367199 0.0871704113 -1.951548054 0 -2.617711691 -0.2282413434 1.4030174168 0 3.7957430111 0.7029528464 0.0652767299 0 2.080348944 -0.1823742728 -0.0774691705 0 1.9946639836 -1.7777007233 0.0719184603 0 0.9712319814 0.2501846783 1.0344759953 0 -3.3475791001 2.0210218348 0.1949553594 0 -1.0053393587 -2.3155078455 0.7678593636 0 -1.3086546069 -0.6140762338 -0.7849120983 0 -1.9309363806 0.6051778448 -0.9698551839 0 -0.3384413738 -1.036237284 -1.7621237033 0 -1.4784388748 -1.2652374073 0.4191872413 0 -2.6264031408 0.9118221296 0.0643348124 0 2.1788037226 -2.4382373475 1.3481753632 0 0.7153994261 1.63466737 1.3372274312 0 -3.3261338995 2.9288888657 -0.9293887778 0 0.002795827 -2.030069304 -1.4847853748 0 -0.7907528522 -1.0438273233 -2.7537766298 0 2.2499548194 -3.4993528148 1.1204271039 0 1.3117167268 -2.2483604642 1.9797738496 0 3.1002128372 -2.0940152503 1.823377905 0 1.6266170877 2.1248653287 1.6850722736 0 -0.0386307809 1.6322235011 2.1220674798 0 0.3286613007 2.1465577021 0.4517337883 0 -2.3057675972 3.263898375 -1.125167742 0 -3.9580348122 3.7619640083 -0.6322249763 0 -3.7239383084 2.4364491185 -1.8185840055 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1367,.0872,-1.9515;-2.6177,-.2282,1.403;3.7957,.703,.0653;2.0803,-.1824,-.0775;1.9947,-1.7777,.0719;.9712,.2502,1.0345;-3.3476,2.021,.195;-1.0053,-2.3155,.7679;-1.3087,-.6141,-.7849;-1.9309,.6052,-.9699;-.3384,-1.0362,-1.7621;-1.4784,-1.2652,.4192;-2.6264,.9118,.0643;2.1788,-2.4382,1.3482;.7154,1.6347,1.3372;-3.3261,2.9289,-.9294;.0028,-2.0301,-1.4848;-.7908,-1.0438,-2.7538;2.25,-3.4994,1.1204;1.3117,-2.2484,1.9798;3.1002,-2.094,1.8234;1.6266,2.1249,1.6851;-.0386,1.6322,2.1221;.3287,2.1466,.4517;-2.3058,3.2639,-1.1252;-3.958,3.762,-.6322;-3.7239,2.4364,-1.8186; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/gas/CONF2 #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 Methidathion CONF23 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 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 851 A 755 A 755 1105 851 78 78 1828.4759009609 27 27 27 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 -0.0353890948 0.000000 5.044636 0.000000 3.393696 6.617331 0.000000 2.115481 4.926025 1.935654 0.000000 2.882400 5.044468 3.065546 1.604595 0.000000 2.995046 3.639400 3.020299 1.629009 2.467032 0.000000 5.334435 2.655429 7.265065 5.864433 6.556294 4.742656 0.000000 4.213841 2.712905 5.714466 3.845297 3.126274 3.249723 4.961834 0.000000 2.798686 2.578669 5.339687 3.488866 3.605564 3.042204 3.472909 2.323353 0.000000 3.262295 2.607062 5.820302 4.184137 4.708900 3.544848 2.316954 3.522327 1.381311 0.000000 1.863874 3.983221 4.843104 3.068825 3.058898 3.345309 4.715072 2.912405 1.440304 2.420325 0.000000 3.780006 1.827902 5.640569 3.752896 3.527840 2.945500 3.787277 1.203521 1.379381 2.373320 2.471872 0.000000 4.347980 1.758377 6.425542 4.834345 5.346761 3.784431 1.329466 3.679464 2.187704 1.283454 3.516483 2.486630 0.000000 4.283900 5.281444 3.758643 2.670407 1.448809 2.963824 7.194152 3.238919 4.476605 5.614767 4.239822 3.951502 5.996762 0.000000 3.659003 3.818951 3.460414 2.676956 3.857691 1.440105 4.238142 4.346148 3.695554 3.658630 4.224960 3.750356 3.648343 4.327843 0.000000 5.388621 3.988665 7.527635 6.295696 7.173945 5.431351 1.445279 5.980839 4.079669 2.710691 5.034082 4.777377 2.354924 8.018583 4.811086 0.000000 2.446703 4.295701 4.925297 3.116206 2.540582 3.533285 5.518866 2.484395 2.052988 3.308927 1.086767 2.530639 4.238772 3.595452 4.679942 5.998459 0.000000 2.374422 4.613231 5.659880 4.018451 4.035055 4.373776 4.962427 3.750352 2.080706 2.683582 1.089963 3.254172 3.890492 5.252490 5.116556 5.053615 1.792409 0.000000 4.851749 5.871474 4.600237 3.530732 2.031903 3.962518 7.916023 3.481772 4.961738 6.220635 4.590842 4.402718 6.659779 1.087611 5.362837 8.753102 3.741076 5.503178 0.000000 4.576092 4.455776 4.306499 3.015185 2.080348 2.692999 6.566753 2.615721 4.144963 5.230468 4.265450 3.344687 5.400412 1.089408 3.980749 7.535038 3.709999 5.317685 1.784306 0.000000 4.781521 6.029301 3.376050 2.882310 2.095210 3.263464 7.820442 4.244848 5.332120 6.356120 5.079277 4.860316 6.702494 1.092383 4.452724 8.608439 4.532331 6.098594 1.786632 1.801944 0.000000 4.197286 4.861172 3.057888 2.938670 4.238838 2.089793 5.193636 5.242651 4.713644 4.691937 5.073183 4.768295 4.710249 4.608722 1.091608 5.657880 5.472502 5.965540 5.686757 4.394441 4.470969 0.000000 4.512536 3.260371 4.449309 3.552577 4.468219 2.027982 3.848904 4.284039 3.887075 3.767709 4.722024 3.656245 3.383756 4.699423 1.088366 4.669090 5.140379 5.612557 5.707362 4.111279 4.881230 1.790729 0.000000 3.266466 3.902015 3.775447 2.961822 4.280144 2.085358 3.687335 4.667925 3.439651 3.082620 3.934002 3.860961 3.225997 5.024637 1.093479 3.984604 4.615247 4.659071 6.001235 4.755692 5.248368 1.790610 1.785905 0.000000 4.756598 4.322507 6.723394 5.675604 6.733829 4.948258 2.091133 6.033609 4.018544 2.689501 4.771504 4.856189 2.655181 7.664409 4.224362 1.091654 5.786612 4.848107 8.458065 7.287788 8.162462 4.965732 4.283318 3.267305 0.000000 6.418820 4.675512 8.364516 7.233784 8.162005 6.277592 2.021822 6.900312 5.117837 3.766752 6.115625 5.703211 3.222072 8.945684 5.499556 1.087023 7.068429 6.134190 9.712757 8.409329 9.494279 6.264048 5.242485 4.707469 1.794728 0.000000 5.400258 4.324700 7.943522 6.601475 7.350882 5.913064 2.090112 6.054879 4.025888 2.699769 4.850188 4.873640 2.659785 8.284522 5.505426 1.091519 5.826642 4.646556 8.919581 7.857021 8.964264 6.403213 5.454998 4.654239 1.782332 1.794224 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.043,-1.1265,1.6424;-2.476,1.4044,-.9382;3.4649,-1.5009,-.7053;2.0377,-.3628,-.0613;2.3709,1.1273,.4319;.8623,-.031,-1.1393;-3.7743,-.8923,-.6368;-.3809,2.6048,.2985;-1.1274,.5509,1.0872;-2.0467,-.4507,.8426;-.0879,.2975,2.0514;-1.1134,1.6508,.255;-2.7905,-.1386,-.1557;2.7297,2.1792,-.4974;.2574,-1.0709,-1.9309;-3.9978,-2.1513,.0369;.502,1.2047,2.1512;-.5298,.0148,3.0068;3.0727,3.0081,.1176;1.8476,2.4741,-1.0647;3.5333,1.844,-1.1571;1.0123,-1.5838,-2.5298;-.4643,-.5718,-2.5746;-.2555,-1.7858,-1.2815;-3.1011,-2.7717,-.0144;-4.8224,-2.6156,-.4978;-4.2603,-1.9776,1.0821; 0.5935117 0.2600630 0.2345694 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= 755 RedAO= T EigKep= 6.03D-06 NBF= 755 NBsUse= 755 1.00D-06 EigRej= -1.00D+00 NBFU= 755 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= 840 840 840 840 840 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.94261672122 -2182.03143524325 -0.088818522030 -2182.02577754898 0.005657694274 -2182.03423836344 -0.008460814460 -2182.03440663587 -0.000168272428 -2182.03443356703 -0.000026931159 -2182.03443618261 -0.000002615578 -2182.03443665776 -0.000000475155 -2182.03443669296 -0.000000035196 -2182.03443669636 -0.000000003405 -2182.03443669677 -0.000000000408 -2182.03443669679 -0.000000000018 -2182.03443670 12 2.177013900484e+03 -8.822496859133e+03 2.635008010087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245256262 LenY= 4244531210 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. PT14472S 2024-05-16T20:37:32.000 -88.90063 -88.86774 -88.81047 -77.18181 -19.20262 -19.16535 -19.16283 -19.12868 -14.41299 -14.36814 -10.32321 -10.31686 -10.26218 -10.24894 -10.23432 -10.22813 -7.98626 -7.95345 -7.89769 -6.66031 -5.94902 -5.94613 -5.94176 -5.91681 -5.91341 -5.90820 -5.86104 -5.85514 -5.85474 -4.82300 -4.82246 -4.82043 -1.12724 -1.09141 -1.08131 -1.04486 -1.04110 -0.88972 -0.81836 -0.79811 -0.76178 -0.74057 -0.71049 -0.70419 -0.67950 -0.65270 -0.59288 -0.57177 -0.54173 -0.53335 -0.52416 -0.51900 -0.49719 -0.49100 -0.48438 -0.47277 -0.47092 -0.45391 -0.45151 -0.44702 -0.43900 -0.42974 -0.41004 -0.40063 -0.39479 -0.38036 -0.36029 -0.35527 -0.34769 -0.34088 -0.32778 -0.31224 -0.30407 -0.29862 -0.27891 -0.25599 -0.24758 -0.24559 -0.03726 -0.02793 -0.02082 -0.01504 -0.01000 -0.00003 0.00112 0.00856 0.01360 0.01779 0.02571 0.02959 0.03170 0.03383 0.03904 0.04519 0.04992 0.05290 0.05551 0.06154 0.06367 0.06837 0.07177 0.07716 0.08345 0.08629 0.08938 0.09304 0.09474 0.09945 0.09980 0.10124 0.10837 0.11286 0.11535 0.12103 0.12460 0.12738 0.13213 0.13531 0.13998 0.14223 0.14348 0.14903 0.15015 0.15946 0.16251 0.16318 0.16816 0.17090 0.17717 0.18228 0.18532 0.18658 0.19097 0.19256 0.19791 0.20361 0.20828 0.21214 0.21427 0.21800 0.22321 0.22686 0.23300 0.23864 0.24044 0.24623 0.24937 0.25161 0.25448 0.25738 0.26116 0.26382 0.26874 0.27380 0.27761 0.27988 0.28537 0.28738 0.28967 0.29675 0.29747 0.30372 0.30659 0.31527 0.31636 0.31828 0.32068 0.32519 0.32641 0.33415 0.33539 0.33910 0.34291 0.35046 0.35387 0.35844 0.35955 0.36334 0.37187 0.37515 0.38149 0.38791 0.39113 0.39286 0.39740 0.40530 0.41075 0.42091 0.42547 0.42997 0.43895 0.44214 0.44488 0.45100 0.45393 0.46081 0.46717 0.47409 0.48070 0.48210 0.48809 0.49416 0.50396 0.50811 0.51136 0.51432 0.51639 0.52702 0.53200 0.53686 0.54671 0.55190 0.56151 0.57074 0.57621 0.58251 0.58353 0.58664 0.59225 0.59554 0.59949 0.61059 0.61812 0.62454 0.63518 0.63684 0.64271 0.64772 0.65091 0.65798 0.66495 0.67537 0.67644 0.69009 0.69216 0.69750 0.70277 0.70687 0.71557 0.72218 0.73100 0.73335 0.73393 0.74767 0.75068 0.75553 0.76146 0.76880 0.77777 0.78327 0.78633 0.80178 0.80265 0.80924 0.82007 0.82838 0.83445 0.84153 0.84458 0.85387 0.86169 0.86337 0.88068 0.88691 0.89446 0.89983 0.91161 0.91703 0.92377 0.93257 0.94312 0.94703 0.95288 0.96381 0.97178 0.97899 0.98093 0.98867 0.99423 1.00124 1.01405 1.01478 1.02490 1.02715 1.03192 1.03981 1.04888 1.05208 1.05306 1.06268 1.06587 1.07080 1.07607 1.08004 1.08313 1.09032 1.09826 1.09922 1.10591 1.10841 1.11539 1.11833 1.12495 1.12810 1.14079 1.14427 1.14725 1.15037 1.15488 1.16183 1.16439 1.17158 1.18400 1.18749 1.19291 1.19499 1.19797 1.20536 1.21151 1.21564 1.22215 1.22524 1.23521 1.24008 1.24493 1.25477 1.26281 1.26816 1.27247 1.28930 1.29593 1.30507 1.31373 1.32063 1.32452 1.33470 1.33861 1.34228 1.35090 1.35710 1.37112 1.37625 1.37778 1.38745 1.39130 1.40579 1.41386 1.41978 1.44235 1.44345 1.45311 1.46303 1.47407 1.48496 1.49579 1.50221 1.51755 1.53057 1.53778 1.54265 1.55642 1.55872 1.56328 1.59790 1.60218 1.61185 1.62542 1.63156 1.65361 1.65502 1.68069 1.68506 1.68667 1.70339 1.71504 1.72001 1.73048 1.73660 1.75340 1.76481 1.77176 1.78541 1.79391 1.81646 1.82286 1.82470 1.83028 1.84812 1.85210 1.86227 1.88304 1.88955 1.90428 1.90835 1.91205 1.91953 1.92766 1.94434 1.95124 1.95993 1.96860 1.97835 1.99173 1.99799 2.00249 2.00418 2.01716 2.02373 2.03062 2.03498 2.04605 2.05338 2.06609 2.08279 2.08707 2.10649 2.11370 2.12569 2.13532 2.14052 2.15871 2.16643 2.16744 2.17330 2.18205 2.18638 2.19103 2.21094 2.22886 2.24655 2.25766 2.27967 2.30001 2.30396 2.32351 2.33088 2.34076 2.34149 2.36298 2.37817 2.40891 2.41685 2.44169 2.47142 2.47218 2.49017 2.50629 2.50831 2.52417 2.55836 2.57897 2.58545 2.64275 2.69797 2.71315 2.71638 2.73191 2.74255 2.76541 2.77404 2.80413 2.81256 2.84057 2.84309 2.86603 2.87068 2.88132 2.88909 2.90750 2.92744 2.93665 2.95334 2.96542 2.97925 2.98348 2.99009 3.00276 3.01900 3.02198 3.03867 3.05397 3.06422 3.07230 3.07838 3.10127 3.11846 3.12799 3.13339 3.14743 3.16702 3.17955 3.18650 3.23618 3.25550 3.27266 3.27450 3.29257 3.30002 3.32396 3.33174 3.33526 3.35134 3.35641 3.36130 3.37025 3.37920 3.38724 3.40956 3.46248 3.47024 3.48748 3.52919 3.53080 3.54767 3.56815 3.57688 3.57942 3.59726 3.60748 3.62341 3.64120 3.64767 3.66210 3.68277 3.68797 3.69956 3.70450 3.73061 3.74016 3.76345 3.77265 3.80464 3.80878 3.82297 3.83376 3.85812 3.86430 3.87378 3.88257 3.90048 3.90538 3.95433 3.96081 4.04626 4.08229 4.09648 4.12872 4.15673 4.16252 4.18050 4.20003 4.21551 4.22398 4.22990 4.24239 4.25827 4.26540 4.27709 4.29240 4.30839 4.32315 4.33087 4.33367 4.34845 4.35483 4.37597 4.38479 4.39091 4.40980 4.42398 4.44348 4.44961 4.45471 4.47815 4.47951 4.48747 4.49273 4.50613 4.50996 4.52904 4.53701 4.55945 4.58743 4.60144 4.63277 4.69478 4.70886 4.71903 4.72679 4.73480 4.77778 4.79825 4.81077 4.82531 4.83673 4.84802 4.86398 4.92324 4.94938 4.97776 5.00791 5.01934 5.03971 5.04503 5.06984 5.07956 5.10024 5.11426 5.13324 5.13993 5.16259 5.19964 5.21561 5.22121 5.24821 5.26879 5.29167 5.30085 5.31499 5.32583 5.37951 5.38782 5.42984 5.43497 5.45910 5.46289 5.46897 5.51388 5.52337 5.55965 5.58014 5.61491 5.62557 5.63634 5.64111 5.64508 5.65769 5.66814 5.70788 5.73437 5.74731 5.76425 5.80298 5.82399 5.82505 5.85111 5.85885 5.87145 5.91879 5.93234 5.96336 5.99515 6.01704 6.25506 6.29851 6.35288 6.37511 6.42174 6.44817 6.49508 6.66024 6.77680 6.90214 7.15362 7.17259 7.24279 7.25519 7.27219 7.28210 7.29232 7.32386 7.33265 7.34955 7.35406 7.37762 7.42474 7.58695 7.62322 7.71701 7.86117 7.88282 7.90320 7.91097 7.92859 7.95429 7.96601 7.98515 7.99499 8.02869 8.06078 8.12107 8.13753 8.15734 8.17642 8.19844 8.26812 8.55315 10.16604 10.44466 10.52120 10.55846 10.73653 10.78063 10.90506 10.98111 11.38681 11.91171 14.23223 14.24305 14.34105 14.38774 14.39729 14.40033 14.41372 14.41614 14.43891 14.46200 14.46310 14.50668 14.51941 14.53057 14.70067 14.70712 14.76486 14.81608 14.88765 14.92318 14.93097 15.05020 15.07589 17.43372 17.45939 17.49541 17.54325 17.77488 17.82962 17.90427 17.92971 17.94186 24.26588 24.26960 24.28432 24.29954 24.98911 25.09635 36.05435 36.26792 50.14241 50.15526 50.22631 50.45839 164.05968 189.34050 189.36858 189.50241 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H -0.376095 -0.401790 -0.610517 0.983174 -0.408104 -0.434685 -0.481191 -0.623811 0.286787 -0.835812 -0.063295 0.773143 0.756844 -0.164608 -0.200209 -0.069908 0.217521 0.151977 0.152666 0.185150 0.164821 0.181289 0.164839 0.160691 0.172502 0.155432 0.163188 -0.00000 -4.4766 -0.5383 -0.1327 4.5107 -124.2738 -124.2581 -117.4772 16.4702 -1.9284 0.6148 -2.2708 -2.2551 4.5259 16.4702 -1.9284 0.6148 -80.4119 -7.7871 6.0745 -17.9329 6.4855 2.8129 -9.0917 6.8218 -9.9191 -2.9525 -4129.7232 -1521.4288 -921.6352 271.8203 -22.5404 139.7441 -4.0741 -0.6050 16.3573 -833.5408 -878.2335 -406.0104 -14.7770 5.3437 14.4971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 APULGAR 2024-05-16T00:00:00.000 0 Single Point Methidathion CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2182.0344367 RMSD=3.961e-09 Dipole=-1.6444325,0.6654169,-0.049968 Quadrupole=-7.0430426,4.7387343,2.3043083,-8.8977562,6.533321,0.4025892 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1367199 0.0871704113 -1.951548054 0 -2.617711691 -0.2282413434 1.4030174168 0 3.7957430111 0.7029528464 0.0652767299 0 2.080348944 -0.1823742728 -0.0774691705 0 1.9946639836 -1.7777007233 0.0719184603 0 0.9712319814 0.2501846783 1.0344759953 0 -3.3475791001 2.0210218348 0.1949553594 0 -1.0053393587 -2.3155078455 0.7678593636 0 -1.3086546069 -0.6140762338 -0.7849120983 0 -1.9309363806 0.6051778448 -0.9698551839 0 -0.3384413738 -1.036237284 -1.7621237033 0 -1.4784388748 -1.2652374073 0.4191872413 0 -2.6264031408 0.9118221296 0.0643348124 0 2.1788037226 -2.4382373475 1.3481753632 0 0.7153994261 1.63466737 1.3372274312 0 -3.3261338995 2.9288888657 -0.9293887778 0 0.002795827 -2.030069304 -1.4847853748 0 -0.7907528522 -1.0438273233 -2.7537766298 0 2.2499548194 -3.4993528148 1.1204271039 0 1.3117167268 -2.2483604642 1.9797738496 0 3.1002128372 -2.0940152503 1.823377905 0 1.6266170877 2.1248653287 1.6850722736 0 -0.0386307809 1.6322235011 2.1220674798 0 0.3286613007 2.1465577021 0.4517337883 0 -2.3057675972 3.263898375 -1.125167742 0 -3.9580348122 3.7619640083 -0.6322249763 0 -3.7239383084 2.4364491185 -1.8185840055