Gaussian 16 GINC-DEPAZ02 VALENTIN Optimization Oxamyl/ CONF2 gas EM64L-G16RevC.01 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 58 58 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C7H13N3O3S)] C1[X(C7H13N3O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 206.1581999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6544,1.8475,-1.0116;-2.0566,.4431,1.8143;1.6084,.4329,-.4042;3.7819,.3709,-.7165;-2.3801,-1.1029,.1778;.5589,-.1556,.256;2.8651,-1.0953,.7681;-1.734,-.0749,.7687;-3.4821,-1.7434,.859;-1.9704,-1.7166,-1.0649;-.5293,.4539,.0284;-2.4049,2.2731,-.8367;2.8472,-.0979,-.1327;4.0867,-1.7392,1.1732;-3.7091,-1.2156,1.7795;-3.2342,-2.7795,1.1007;-4.371,-1.7452,.2252;-1.4471,-2.6599,-.8956;-1.321,-1.0665,-1.6439;-2.8528,-1.923,-1.671;-2.5608,3.134,-1.4835;-2.648,2.552,.1847;-3.0592,1.4715,-1.1726;1.9957,-1.3672,1.1945;4.2998,-1.5596,2.2282;4.9133,-1.3479,.5877;4.0322,-2.8164,1.0108; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5510071/Gau-507745.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5510071/" chk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/gas/CONF2/opt-b3lyp- #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 Oxamyl/ CONF2 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7434 1.81 1.2106 1.3725 1.3748 1.1976 1.3503 1.4452 1.4452 1.2679 1.344 1.4392 1.0058 1.5096 1.0851 1.0924 1.0917 1.092 1.0861 1.0903 1.088 1.0863 1.0879 1.0912 1.0859 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.5211 115.368 119.7357 124.3285 115.6702 111.3372 122.141 118.246 119.5644 125.1828 119.1002 115.7124 110.1063 110.5835 110.3657 108.728 108.8451 108.157 111.6792 111.948 109.2125 108.2446 108.0845 107.5132 123.5679 121.0163 115.3745 105.4935 111.5682 112.2383 108.8941 108.2636 110.1778 117.1198 115.5254 127.3547 111.3592 109.4564 110.9471 108.262 108.4414 108.2836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 6 -177.0621 0.4926 -178.8631 63.0438 -61.1735 175.103 178.2505 -1.7138 -5.5227 175.268 -179.3367 1.454 5.2761 -114.9032 125.4616 179.6099 59.4307 -60.2045 101.4433 -20.1189 -139.0661 -72.5979 165.8399 46.8927 0.741 -176.9395 -179.0257 1.0142 -1.5758 178.4642 115.1071 -4.5629 -124.0019 -62.3102 178.0198 58.5808 -82.592 95.1529 96.6684 -85.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 408 A 394 A 622 408 1060.3080606733 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= 394 RedAO= T EigKep= 6.39D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 40 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00061 0.00090 0.00216 0.00296 0.00396 0.01122 0.01222 0.01589 0.01971 0.02098 0.02396 0.02415 0.03984 0.04704 0.06637 0.07440 0.07569 0.07636 0.07657 0.07710 0.07958 0.09633 0.10351 0.13028 0.14950 0.15569 0.15868 0.15925 0.15970 0.16005 0.16027 0.16075 0.16153 0.16300 0.16498 0.16972 0.18736 0.20910 0.22683 0.23647 0.24773 0.25037 0.25422 0.25995 0.26172 0.27258 0.28711 0.29944 0.31815 0.34226 0.34526 0.34575 0.34655 0.34745 0.34771 0.35017 0.35065 0.35253 0.35287 0.35356 0.35659 0.35981 0.38948 0.39343 0.40750 0.41368 0.44811 0.47041 0.53165 0.58470 0.62288 0.82254 0.98712 1.08808 -7.01479826e-09 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.33075 3.46559 2.30848 2.67208 2.63732 2.27791 2.56815 2.75777 2.75816 2.41584 2.55206 2.74843 1.90612 2.87322 2.05446 2.06884 2.06784 2.06911 2.05365 2.06696 2.06013 2.05599 2.05993 2.06884 2.05932 2.06133 1.76599 2.00652 2.08101 2.17660 2.02375 1.93538 2.10830 2.04977 2.11196 2.17896 2.07487 2.02905 1.90649 1.91996 1.92085 1.90935 1.91095 1.89617 1.93287 1.93921 1.90468 1.89603 1.89567 1.89449 2.17196 2.09802 2.01244 1.83204 1.93201 1.94401 1.92075 1.90392 1.92870 2.04845 2.01702 2.21767 1.95231 1.90800 1.90305 1.89126 1.90419 1.90451 -3.10565 -0.00826 3.13938 1.06749 -1.08577 3.05758 3.11390 -0.01769 -0.08200 3.08671 3.12724 0.01277 0.04712 -2.04886 2.14561 3.12687 1.03089 -1.05782 1.86829 -0.24058 -2.32897 -1.20765 2.96666 0.87828 0.00902 -3.09033 -3.06267 0.09004 -0.09286 3.05986 1.44265 -0.65211 -2.73289 -1.52102 2.66741 0.58663 -1.33012 1.77116 1.78605 -1.39586 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00007 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00006 -0.00001 -0.00010 -0.00017 -0.00005 -0.00005 -0.00005 0.00010 0.00010 0.00010 0.00021 0.00020 0.00020 0.00005 0.00005 0.00005 0.00003 0.00016 0.00002 0.00002 -0.00004 -0.00005 0.00029 0.00028 0.00029 0.00036 0.00035 0.00036 0.00014 0.00001 0.00020 0.00008 0.00004 -0.00001 -0.00000 -0.00006 0.00006 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00002 0.00001 0.00001 0.00002 -0.00035 -0.00005 0.00010 0.00010 0.00011 0.00010 0.00000 -0.00005 -0.00002 0.00008 -0.00014 -0.00004 -0.00008 -0.00007 -0.00007 0.00004 0.00004 0.00004 0.00026 0.00028 0.00025 0.00014 0.00016 0.00013 -0.00010 -0.00039 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00016 0.00012 -0.00025 0.00002 0.00003 -0.00003 0.00000 -0.00008 0.00008 -0.00001 0.00004 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00028 -0.00011 0.00011 0.00011 0.00011 0.00012 0.00002 -0.00003 0.00004 0.00007 -0.00025 -0.00021 -0.00013 -0.00012 -0.00012 0.00014 0.00014 0.00014 0.00047 0.00049 0.00046 0.00019 0.00021 0.00018 -0.00007 -0.00023 0.00003 -0.00003 0.00000 -0.00006 0.00029 0.00030 0.00031 0.00033 0.00034 0.00035 -0.00002 0.00013 -0.00005 0.00010 3.33078 3.46556 2.30848 2.67199 2.63739 2.27790 2.56819 2.75776 2.75816 2.41586 2.55207 2.74843 1.90612 2.87324 2.05447 2.06884 2.06784 2.06912 2.05364 2.06697 2.06013 2.05599 2.05994 2.06884 2.05932 2.06134 1.76600 2.00652 2.08099 2.17663 2.02376 1.93541 2.10828 2.04975 2.11200 2.17893 2.07486 2.02909 1.90649 1.91996 1.92085 1.90934 1.91095 1.89616 1.93284 1.93921 1.90470 1.89603 1.89566 1.89450 2.17195 2.09805 2.01242 1.83206 1.93202 1.94403 1.92074 1.90390 1.92867 2.04844 2.01700 2.21770 1.95232 1.90796 1.90307 1.89126 1.90420 1.90452 -3.10593 -0.00837 3.13948 1.06759 -1.08566 3.05770 3.11392 -0.01773 -0.08197 3.08679 3.12699 0.01256 0.04699 -2.04898 2.14549 3.12700 1.03103 -1.05768 1.86875 -0.24010 -2.32851 -1.20746 2.96687 0.87846 0.00895 -3.09056 -3.06264 0.09002 -0.09286 3.05980 1.44294 -0.65181 -2.73258 -1.52069 2.66775 0.58698 -1.33014 1.77129 1.78599 -1.39576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000891 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.814033e-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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7626 1.8339 1.2216 1.414 1.3956 1.2054 1.359 1.4593 1.4596 1.2784 1.3505 1.4544 1.0087 1.5204 1.0872 1.0948 1.0943 1.0949 1.0867 1.0938 1.0902 1.088 1.0901 1.0948 1.0897 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.1838 114.9654 119.2333 124.7099 115.9522 110.8889 120.7969 117.4434 121.0067 124.8453 118.8812 116.2558 109.234 110.0054 110.0565 109.3975 109.4893 108.6424 110.7452 111.1086 109.1301 108.6347 108.614 108.5462 124.4441 120.2074 115.3043 104.9681 110.6961 111.3835 110.051 109.0864 110.5061 117.3673 115.5669 127.0629 111.8594 109.3206 109.037 108.3611 109.1023 109.1205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 -177.9408 -0.4732 179.8731 61.1626 -62.2103 175.1863 178.4136 -1.0138 -4.6985 176.8557 179.1775 0.7318 2.6995 -117.3911 122.9345 179.1563 59.0657 -60.6087 107.0449 -13.7845 -133.4399 -69.1935 169.9771 50.3217 0.5166 -177.0627 -175.4781 5.1591 -5.3202 175.317 82.6578 -37.3631 -156.5828 -87.1479 152.8313 33.6115 -76.2102 101.4799 102.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0237665879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6544,1.8475,-1.0116;-2.0566,.4431,1.8143;1.6084,.4329,-.4042;3.7819,.3709,-.7164;-2.3801,-1.1029,.1778;.5589,-.1556,.256;2.8651,-1.0953,.768;-1.734,-.0749,.7687;-3.4821,-1.7434,.859;-1.9704,-1.7165,-1.0649;-.5293,.4539,.0284;-2.405,2.2732,-.8367;2.8472,-.0979,-.1327;4.0867,-1.7392,1.1732;-3.7091,-1.2156,1.7795;-3.2342,-2.7795,1.1007;-4.371,-1.7452,.2252;-1.4471,-2.6599,-.8956;-1.321,-1.0665,-1.6439;-2.8528,-1.9231,-1.671;-2.5608,3.134,-1.4835;-2.648,2.552,.1847;-3.0592,1.4715,-1.1726;1.9957,-1.3672,1.1945;4.2998,-1.5596,2.2282;4.9133,-1.3479,.5877;4.0322,-2.8164,1.0108; 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0.8898396 0.3500932 0.2846067 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= 407 407 407 407 407 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= 394 RedAO= T EigKep= 6.38D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 1.80281057e+00 -1.52853045e+00 8.43419275e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005402985 0.007057835 -0.006470284 -0.005535822 0.007558948 0.014505478 0.004964896 0.011964439 -0.011174621 0.013443950 0.005645691 -0.007665673 -0.001669626 -0.001660745 -0.001173327 -0.005947718 -0.015119482 0.011846402 -0.002722917 -0.003567869 0.003382678 0.005144613 -0.001830958 -0.006912433 -0.006837142 -0.002873027 0.004331354 0.002469430 -0.002705021 -0.008276389 -0.007598339 0.002264154 0.000294010 -0.007404982 0.002343354 0.000433766 0.001522655 -0.004035956 0.003551377 0.007259493 -0.003985641 0.002542040 0.000748937 0.001686600 0.001177093 0.001125592 -0.001965986 0.000136125 -0.001391917 0.000162557 -0.001519190 0.001141383 -0.002029974 0.001300831 0.001151738 0.001314533 0.000520371 -0.002250681 -0.000415524 -0.001007145 0.000455821 0.001448003 -0.001368167 0.000224654 -0.000502449 0.002237738 -0.000571816 -0.001931729 -0.000296472 -0.003334750 0.000934260 -0.000303183 0.000058712 0.000799019 0.002119666 0.000752271 0.001584903 -0.001682758 -0.000601420 -0.002139935 -0.000529286 0.015119482 0.004921387 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1062.90488806668 -1062.90489155455 -0.000003487879 -1062.90489158141 -0.000000026859 -1062.90489159186 -0.000000010447 -1062.90489159558 -0.000000003717 -1062.90489159586 -0.000000000281 -1062.90489159588 -0.000000000024 -1062.90489159588 0.000000000001 -1062.90489160 8 1.059775871920e+03 -4.601374175893e+03 1.428430097933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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) PT78963.700S 2023-10-16T13:50:19.000 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 O O O N N N C C C C C C C H H H H H H H H H H H H H 0.121463 -0.290384 0.101793 -0.366464 -0.021653 -0.132522 -0.362154 -0.124932 -0.251344 -0.339632 -0.146914 -0.614730 0.280994 -0.215828 0.188510 0.147347 0.147956 0.167940 0.196928 0.147646 0.187382 0.220541 0.184818 0.302292 0.149361 0.177773 0.143816 -0.00000 -88.88231 -19.19551 -19.11343 -19.09491 -14.38501 -14.37602 -14.34460 -10.31934 -10.30416 -10.26536 -10.22793 -10.22028 -10.21408 -10.20876 -7.96774 -5.93160 -5.92756 -5.92190 -1.13374 -1.06949 -1.04291 -0.96720 -0.93686 -0.90828 -0.81158 -0.75347 -0.73787 -0.71763 -0.69116 -0.64865 -0.59395 -0.57422 -0.55155 -0.52935 -0.50727 -0.50062 -0.48598 -0.48365 -0.45375 -0.45163 -0.44327 -0.44077 -0.43288 -0.43042 -0.42938 -0.41752 -0.41107 -0.40600 -0.40141 -0.38573 -0.36037 -0.31979 -0.31261 -0.28926 -0.27800 -0.27368 -0.26812 -0.25123 -0.04277 -0.02353 -0.01552 -0.00303 0.00573 0.01428 0.02285 0.02859 0.03030 0.03801 0.04281 0.04547 0.04666 0.04892 0.05029 0.05688 0.06033 0.07057 0.07396 0.07876 0.08068 0.08315 0.09082 0.09704 0.10175 0.10865 0.11092 0.11565 0.11978 0.12106 0.12871 0.13373 0.13825 0.14579 0.15004 0.15388 0.15584 0.16400 0.16509 0.17246 0.17793 0.18318 0.18785 0.18904 0.19611 0.19842 0.20372 0.20630 0.21320 0.21945 0.22562 0.23230 0.23765 0.24053 0.24477 0.25099 0.25152 0.26228 0.26399 0.27302 0.27772 0.28147 0.28444 0.29112 0.30767 0.30949 0.31520 0.31738 0.32216 0.33036 0.33442 0.33805 0.34567 0.34689 0.35509 0.36049 0.37244 0.38058 0.39037 0.39749 0.40399 0.41273 0.42621 0.43026 0.43827 0.44458 0.44792 0.45472 0.46426 0.47252 0.48636 0.49696 0.50188 0.51191 0.52047 0.53721 0.54128 0.54728 0.55401 0.56302 0.58500 0.59144 0.59895 0.61942 0.62301 0.63439 0.63571 0.64562 0.64965 0.65525 0.66599 0.68392 0.69077 0.70698 0.71213 0.72028 0.72770 0.73270 0.75392 0.75733 0.76561 0.77308 0.79410 0.79905 0.81674 0.82615 0.83800 0.84738 0.85942 0.87277 0.89084 0.90226 0.90729 0.92272 0.94622 0.95733 0.99572 1.01594 1.03329 1.04542 1.05258 1.05795 1.08750 1.09389 1.11509 1.12260 1.13244 1.14531 1.15030 1.17926 1.19465 1.20243 1.20711 1.21823 1.24321 1.25507 1.29083 1.29312 1.30270 1.31095 1.32823 1.33388 1.35403 1.36320 1.38348 1.40337 1.41124 1.43250 1.44629 1.45099 1.45431 1.46599 1.48462 1.50576 1.51947 1.52376 1.53225 1.54326 1.54739 1.55177 1.55682 1.56549 1.58692 1.59004 1.61718 1.64157 1.64381 1.65294 1.66207 1.67520 1.68725 1.70620 1.72758 1.73745 1.74712 1.76028 1.77390 1.77880 1.80244 1.80533 1.81069 1.83124 1.84699 1.86602 1.90350 1.91258 1.92369 1.93818 1.98834 2.01010 2.01282 2.02108 2.02452 2.03748 2.05233 2.06860 2.06964 2.11388 2.12168 2.14277 2.19098 2.20002 2.22713 2.23713 2.28376 2.31460 2.33022 2.38833 2.39351 2.40708 2.41775 2.42660 2.44003 2.44607 2.46331 2.47669 2.49578 2.49954 2.50493 2.51399 2.52769 2.53348 2.54274 2.54620 2.55459 2.55840 2.59795 2.61888 2.62641 2.63882 2.68244 2.68833 2.70221 2.71610 2.73207 2.77052 2.81786 2.82311 2.85600 2.86596 2.87481 2.89012 2.90781 2.92086 2.93255 2.94161 2.95002 2.96038 2.99538 3.01183 3.02390 3.06785 3.09620 3.12945 3.15001 3.20803 3.31616 3.35555 3.38387 3.39977 3.41866 3.44828 3.45794 3.51561 3.59458 3.62555 3.63580 3.70093 3.72081 3.72816 3.74007 3.74158 3.75782 3.78520 3.81270 3.82305 3.86172 3.88657 3.93510 3.95370 4.00420 4.06983 4.11346 4.35988 4.65862 4.82717 4.83768 4.90718 4.95291 4.98783 5.06445 5.09895 5.20991 5.23964 5.42314 5.68844 5.77626 5.90917 7.95835 17.30698 17.46516 17.48703 23.80990 23.86833 23.87364 23.90563 23.91936 23.92569 23.93752 35.50983 35.52056 35.60437 49.89099 50.01232 50.04983 189.12964 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 O O O N N N C C C C C C C H H H H H H H H H H H H H 0.106191 -0.288983 0.072812 -0.359944 -0.010544 -0.129435 -0.370591 -0.158921 -0.246807 -0.336924 -0.125421 -0.600564 0.284224 -0.212722 0.189381 0.148167 0.148734 0.165995 0.200015 0.148176 0.186809 0.225412 0.186766 0.306331 0.161523 0.171244 0.139077 -0.00000 1.76702233e+00 -1.65966498e+00 7.74119710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4913 -4.2184 1.9676 6.4683 -88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170 0.7459 5.3826 -6.1285 13.4563 12.1204 -3.2170 40.9137 -9.7287 12.8488 26.7600 -53.2144 -4.9095 -11.1964 -2.7264 -2.8256 -3.2795 -3506.9220 -1218.9964 -429.2049 183.7905 94.4616 39.1605 6.0860 22.5516 -9.6994 -739.5137 -669.2328 -288.4719 -15.4140 8.2751 -3.3036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1062.9048916 5.671E-9 6.58E-6 -1.4893994,5.7138805,-4.2244811,-5.20235,12.0134345,-2.7943427 C01 [X(C7H13N3O3S1)] -1.9565437 -1.6197656 -0.1562474 -0.000006917 0.000004538 -0.000000206 -0.000000432 -0.000000227 -0.000003681 -0.000025727 0.000000835 -0.000001120 -0.000001316 -0.000000478 0.000003886 -0.000008236 -0.000014905 -0.000007717 0.000018170 -0.000000499 0.000001343 -0.000005107 -0.000011149 0.000013250 0.000006204 0.000001242 0.000011515 0.000002054 0.000003633 0.000001273 -0.000000306 0.000004125 0.000000055 -0.000006713 0.000018327 -0.000000144 0.000015223 -0.000002254 -0.000005896 0.000023927 -0.000007469 -0.000010906 0.000004426 0.000003312 -0.000003243 0.000000968 0.000001220 0.000001586 -0.000000841 -0.000000752 0.000002033 -0.000000936 -0.000000014 -0.000000637 -0.000000518 -0.000001932 0.000002059 -0.000001628 -0.000001729 0.000001377 -0.000002162 -0.000001361 -0.000000432 -0.000002338 0.000001391 -0.000001373 -0.000001683 0.000001722 -0.000000525 -0.000003234 -0.000001135 -0.000000245 -0.000001480 0.000002991 -0.000002405 0.000001224 0.000000612 0.000000968 -0.000000955 0.000000369 -0.000001073 -0.000001665 -0.000000412 0.000000256 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6678,1.9459,-.9483;-2.1761,.494,1.7514;1.6288,.4758,-.393;3.8332,.391,-.6768;-2.3723,-1.1388,.1602;.5374,-.1516,.2509;2.8682,-1.1427,.7217;-1.778,-.0626,.7394;-3.5157,-1.762,.819;-1.9039,-1.791,-1.0586;-.5484,.4874,.0341;-2.4493,2.3457,-.7766;2.8755,-.0919,-.1266;4.1124,-1.7587,1.1548;-3.7619,-1.2,1.7166;-3.2741,-2.7945,1.0913;-4.3781,-1.7705,.1456;-1.4452,-2.7584,-.829;-1.1739,-1.1747,-1.5765;-2.7545,-1.9576,-1.7257;-2.5927,3.2513,-1.3662;-2.7024,2.5344,.2646;-3.0758,1.5521,-1.184;1.9905,-1.3825,1.1571;4.5685,-1.2142,1.9879;4.8179,-1.769,.3243;3.912,-2.7848,1.4661; Gaussian 16 GINC-DEPAZ02 VALENTIN Optimization Oxamyl/ CONF2 gas EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6678,1.9459,-.9483;-2.1761,.494,1.7514;1.6288,.4758,-.393;3.8332,.391,-.6768;-2.3723,-1.1388,.1602;.5374,-.1516,.2509;2.8682,-1.1427,.7217;-1.778,-.0626,.7394;-3.5157,-1.762,.819;-1.9039,-1.791,-1.0586;-.5484,.4874,.0341;-2.4493,2.3457,-.7766;2.8755,-.0919,-.1266;4.1124,-1.7587,1.1548;-3.7619,-1.2,1.7166;-3.2741,-2.7945,1.0913;-4.3781,-1.7705,.1456;-1.4452,-2.7584,-.829;-1.1739,-1.1747,-1.5765;-2.7545,-1.9576,-1.7257;-2.5927,3.2513,-1.3662;-2.7024,2.5344,.2646;-3.0758,1.5521,-1.184;1.9905,-1.3825,1.1571;4.5685,-1.2142,1.9879;4.8179,-1.769,.3243;3.912,-2.7848,1.4661; Optimization Oxamyl/ CONF2 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/gas/CONF2/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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7626 1.8339 1.2216 1.414 1.3956 1.2054 1.359 1.4593 1.4596 1.2784 1.3505 1.4544 1.0087 1.5204 1.0872 1.0948 1.0943 1.0949 1.0867 1.0938 1.0902 1.088 1.0901 1.0948 1.0897 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.1838 114.9654 119.2333 124.7099 115.9522 110.8889 120.7969 117.4434 121.0067 124.8453 118.8812 116.2558 109.234 110.0054 110.0565 109.3975 109.4893 108.6424 110.7452 111.1086 109.1301 108.6347 108.614 108.5462 124.4441 120.2074 115.3043 104.9681 110.6961 111.3835 110.051 109.0864 110.5061 117.3673 115.5669 127.0629 111.8594 109.3206 109.037 108.3611 109.1023 109.1205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 6 -177.9408 -0.4732 179.8731 61.1626 -62.2103 175.1863 178.4136 -1.0138 -4.6985 176.8557 179.1775 0.7318 2.6995 -117.3911 122.9345 179.1563 59.0657 -60.6087 107.0449 -13.7845 -133.4399 -69.1935 169.9771 50.3217 0.5166 -177.0627 -175.4781 5.1591 -5.3202 175.317 82.6578 -37.3631 -156.5828 -87.1479 152.8313 33.6115 -76.2102 101.4799 102.3331 -79.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00057 0.00089 0.00242 0.00304 0.00516 0.00714 0.01003 0.01239 0.01337 0.01809 0.02080 0.03105 0.04743 0.05224 0.06022 0.06091 0.06109 0.06148 0.06211 0.06241 0.07216 0.07909 0.08022 0.10608 0.11517 0.12614 0.12992 0.13072 0.13143 0.14342 0.14659 0.16577 0.16791 0.16888 0.17356 0.17663 0.17858 0.18126 0.19217 0.19247 0.19804 0.21103 0.21529 0.22538 0.22701 0.23579 0.26318 0.26581 0.30319 0.32427 0.32577 0.32626 0.32924 0.32987 0.33945 0.33947 0.34167 0.34274 0.34343 0.34796 0.34899 0.36022 0.36372 0.37690 0.40041 0.43076 0.45990 0.47715 0.49159 0.50182 0.58253 0.70561 0.79767 0.86485 Angle between quadratic step and forces= 77.21 degrees. 1 2 0.00020829 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.33075 3.46559 2.30848 2.67208 2.63732 2.27791 2.56815 2.75777 2.75816 2.41584 2.55206 2.74843 1.90612 2.87322 2.05446 2.06884 2.06784 2.06911 2.05365 2.06696 2.06013 2.05599 2.05993 2.06884 2.05932 2.06133 1.76599 2.00652 2.08101 2.17660 2.02375 1.93538 2.10830 2.04977 2.11196 2.17896 2.07487 2.02905 1.90649 1.91996 1.92085 1.90935 1.91095 1.89617 1.93287 1.93921 1.90468 1.89603 1.89567 1.89449 2.17196 2.09802 2.01244 1.83204 1.93201 1.94401 1.92075 1.90392 1.92870 2.04845 2.01702 2.21767 1.95231 1.90800 1.90305 1.89126 1.90419 1.90451 -3.10565 -0.00826 3.13938 1.06749 -1.08577 3.05758 3.11390 -0.01769 -0.08200 3.08671 3.12724 0.01277 0.04712 -2.04886 2.14561 3.12687 1.03089 -1.05782 1.86829 -0.24058 -2.32897 -1.20765 2.96666 0.87828 0.00902 -3.09033 -3.06267 0.09004 -0.09286 3.05986 1.44265 -0.65211 -2.73289 -1.52102 2.66741 0.58663 -1.33012 1.77116 1.78605 -1.39586 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00006 -0.00001 -0.00006 0.00009 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00005 -0.00001 0.00008 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00019 -0.00010 0.00009 0.00009 0.00010 0.00007 -0.00003 -0.00009 0.00004 0.00005 -0.00020 -0.00018 -0.00028 -0.00028 -0.00027 -0.00007 -0.00007 -0.00006 0.00046 0.00047 0.00044 0.00023 0.00024 0.00021 -0.00005 -0.00015 -0.00006 -0.00013 0.00010 0.00003 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00003 0.00005 -0.00005 0.00004 0.00001 -0.00006 -0.00001 -0.00006 0.00009 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00005 -0.00001 0.00008 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00019 -0.00010 0.00009 0.00009 0.00010 0.00007 -0.00003 -0.00009 0.00004 0.00005 -0.00020 -0.00018 -0.00028 -0.00028 -0.00027 -0.00007 -0.00007 -0.00006 0.00046 0.00047 0.00044 0.00023 0.00024 0.00021 -0.00005 -0.00015 -0.00006 -0.00013 0.00010 0.00003 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00003 0.00005 -0.00005 0.00004 3.33076 3.46554 2.30847 2.67202 2.63741 2.27789 2.56820 2.75776 2.75814 2.41587 2.55207 2.74844 1.90612 2.87325 2.05446 2.06884 2.06785 2.06912 2.05364 2.06697 2.06013 2.05600 2.05994 2.06884 2.05932 2.06134 1.76599 2.00651 2.08100 2.17663 2.02375 1.93540 2.10826 2.04977 2.11204 2.17894 2.07487 2.02906 1.90649 1.91996 1.92086 1.90935 1.91095 1.89616 1.93285 1.93921 1.90470 1.89603 1.89566 1.89450 2.17196 2.09806 2.01240 1.83207 1.93204 1.94403 1.92072 1.90390 1.92866 2.04844 2.01700 2.21769 1.95232 1.90799 1.90305 1.89126 1.90420 1.90452 -3.10585 -0.00836 3.13946 1.06758 -1.08568 3.05765 3.11388 -0.01779 -0.08197 3.08677 3.12704 0.01259 0.04683 -2.04914 2.14534 3.12680 1.03083 -1.05788 1.86874 -0.24012 -2.32852 -1.20742 2.96690 0.87849 0.00896 -3.09047 -3.06273 0.08991 -0.09276 3.05989 1.44273 -0.65203 -2.73281 -1.52110 2.66733 0.58655 -1.33015 1.77121 1.78600 -1.39582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000913 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.139838e-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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7626 1.8339 1.2216 1.414 1.3956 1.2054 1.359 1.4593 1.4596 1.2784 1.3505 1.4544 1.0087 1.5204 1.0872 1.0948 1.0943 1.0949 1.0867 1.0938 1.0902 1.088 1.0901 1.0948 1.0897 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.1838 114.9654 119.2333 124.7099 115.9522 110.8889 120.7969 117.4434 121.0067 124.8453 118.8812 116.2558 109.234 110.0054 110.0565 109.3975 109.4893 108.6424 110.7452 111.1086 109.1301 108.6347 108.614 108.5462 124.4441 120.2074 115.3043 104.9681 110.6961 111.3835 110.051 109.0864 110.5061 117.3673 115.5669 127.0629 111.8594 109.3206 109.037 108.3611 109.1023 109.1205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 -177.9408 -0.4732 179.8731 61.1626 -62.2103 175.1863 178.4136 -1.0138 -4.6985 176.8557 179.1775 0.7318 2.6995 -117.3911 122.9345 179.1563 59.0657 -60.6087 107.0449 -13.7845 -133.4399 -69.1935 169.9771 50.3217 0.5166 -177.0627 -175.4781 5.1591 -5.3202 175.317 82.6578 -37.3631 -156.5828 -87.1479 152.8313 33.6115 -76.2102 101.4799 102.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1050.2869408217 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 -0.0236263767 0.000000 3.416323 0.000000 2.782671 4.367572 0.000000 4.769718 6.482163 2.224279 0.000000 3.694518 2.288297 4.349926 6.445923 0.000000 2.699973 3.167190 1.414001 3.466628 3.073999 0.000000 4.983045 5.402186 2.323432 2.288909 5.270531 2.576121 0.000000 2.848689 1.221596 3.630215 5.804950 1.359008 2.368058 4.770121 0.000000 4.998229 2.784438 5.739537 7.802532 1.459347 4.398153 6.414599 2.431813 0.000000 3.937595 3.631978 4.249846 6.149925 1.459555 3.219100 5.134439 2.497228 2.474724 0.000000 1.762559 2.366062 2.218739 4.440018 2.446800 1.278409 3.847483 1.520444 3.805277 2.867450 0.000000 1.833912 3.145456 4.502653 6.580341 3.608979 4.026460 6.533671 2.923795 4.533835 4.182001 2.779160 0.000000 4.169221 5.421162 1.395607 1.205416 5.358957 2.369164 1.350492 4.733536 6.673174 5.157366 3.476344 5.892185 0.000000 6.402914 6.706419 3.682092 2.837955 6.589851 4.022534 1.454407 6.143844 7.635535 6.410662 5.293838 7.977007 2.439349 0.000000 5.154804 2.320715 6.026462 8.120692 2.087333 4.661698 6.704573 2.486846 1.087175 3.391611 4.000535 4.528863 6.977174 7.914106 0.000000 5.781325 3.529181 6.077504 7.986699 2.102711 4.713660 6.371243 3.134503 1.094783 2.739781 4.395125 5.530821 6.826796 7.459077 1.780756 0.000000 5.364196 3.543343 6.435725 8.530799 2.102946 5.176324 7.296236 3.167021 1.094252 2.751775 4.447090 4.638227 7.450312 8.550349 1.781332 1.778153 0.000000 4.769537 4.215515 4.483204 6.148425 2.112180 3.448522 4.860064 3.136561 2.827740 1.094927 3.476185 5.202121 5.125605 5.985157 3.778340 2.652178 3.244699 0.000000 3.223183 3.855371 3.461180 5.322808 2.110398 2.704626 4.649862 2.639201 3.401128 1.086743 2.397462 3.828777 4.435367 5.978862 4.188435 3.761889 3.686145 1.772090 0.000000 4.493970 4.293558 5.187542 7.072102 2.091177 4.243295 6.186175 3.259025 2.663323 1.093786 3.733811 4.417186 6.142908 7.449329 3.665765 2.984272 2.484488 1.777574 1.770179 0.000000 2.363146 4.182806 5.145044 7.067530 4.653112 4.898239 7.313564 4.009932 5.546179 5.098473 3.712082 1.090172 6.528064 8.741603 5.539404 6.561631 5.539982 6.141810 4.652645 5.223764 0.000000 2.440745 2.578925 4.840362 6.942253 3.689452 4.208445 6.690384 2.797207 4.407666 4.593223 2.980439 1.087982 6.177683 8.103420 4.144484 5.422816 4.621042 5.548874 4.414012 4.913399 1.784796 0.000000 2.451379 3.247419 4.890466 7.024236 3.089100 4.244616 6.798840 2.826860 3.897274 3.544781 3.000827 1.090070 6.264089 8.252409 4.056906 4.910088 3.808325 4.622221 3.347629 3.565685 1.775923 1.789655 0.000000 4.751518 4.608122 2.446858 3.147051 4.481931 2.108967 1.008673 4.014758 5.529615 4.499166 3.347189 6.111464 2.024069 2.155031 5.782439 5.451062 6.460120 4.200194 4.186801 5.581815 6.988949 6.177534 6.305543 0.000000 6.784209 6.961532 4.143334 3.196547 7.177844 4.516176 2.121211 6.569848 8.186600 7.176747 5.735470 8.340518 2.932079 1.094781 8.334819 8.050296 9.151255 6.817906 6.758838 8.244414 9.081530 8.359876 8.726306 2.713776 0.000000 6.746290 7.488232 3.965434 2.576326 7.219688 4.576484 2.086052 6.825713 8.348285 6.862615 5.828656 8.423471 2.605566 1.089747 8.710646 8.192702 9.197768 6.444774 6.314121 7.847298 9.109310 8.664760 8.695701 2.972728 1.771360 0.000000 7.012991 6.920685 4.393288 3.831920 6.626258 4.449489 2.083297 6.349338 7.525630 6.417620 5.714252 8.474464 3.295849 1.090811 7.839799 7.195841 8.455661 5.828148 6.141332 7.437358 9.314914 8.572455 8.640612 2.398724 1.780458 1.776557 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.106,.1857;2.109,-.4127,-1.7562;-1.6019,.8121,.1944;-3.7915,1.0956,.4635;2.1732,-1.3447,.3327;-.6092,-.1323,-.1551;-3.0504,-.9499,-.2477;1.6844,-.5013,-.6142;3.2175,-2.2968,-.0316;1.6747,-1.436,1.7014;.5478,.4108,-.1805;2.6702,2.2033,-.1023;-2.9124,.3347,.1454;-4.3693,-1.5342,-.4333;3.4955,-2.143,-1.0713;2.853,-3.3208,.0997;4.095,-2.1534,.6061;1.1034,-2.3589,1.8454;1.0356,-.5908,1.9424;2.5227,-1.4391,2.3922;2.9333,3.2403,.107;2.9087,1.9592,-1.1354;3.2169,1.5522,.5799;-2.2198,-1.4349,-.5514;-4.7885,-1.2909,-1.4149;-5.0439,-1.152,.3324;-4.2952,-2.6181,-.3354; 0.8898396 0.3500932 0.2846067 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= 394 RedAO= T EigKep= 6.38D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.90489159592 -1062.90489160 1 1.059775872359e+03 -4.601374176070e+03 1.428430097671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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. 8355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849670. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.32D-14 1.19D-09 XBig12= 1.41D+02 5.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.32D-14 1.19D-09 XBig12= 3.98D+01 1.21D+00. 81 vectors produced by pass 2 Test12= 2.32D-14 1.19D-09 XBig12= 3.91D-01 6.49D-02. 81 vectors produced by pass 3 Test12= 2.32D-14 1.19D-09 XBig12= 1.73D-03 4.49D-03. 81 vectors produced by pass 4 Test12= 2.32D-14 1.19D-09 XBig12= 5.10D-06 1.85D-04. 72 vectors produced by pass 5 Test12= 2.32D-14 1.19D-09 XBig12= 7.30D-09 7.37D-06. 26 vectors produced by pass 6 Test12= 2.32D-14 1.19D-09 XBig12= 8.20D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 2.32D-14 1.19D-09 XBig12= 1.15D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 506 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.002 5.654 145.464 -1.533 -0.239 110.597 228.479 6.448 211.983 -8.709 1.872 175.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16384.700S 2023-10-16T14:01:48.000 -88.88231 -19.19551 -19.11343 -19.09491 -14.38501 -14.37602 -14.34460 -10.31934 -10.30416 -10.26536 -10.22793 -10.22028 -10.21408 -10.20876 -7.96774 -5.93160 -5.92756 -5.92190 -1.13374 -1.06949 -1.04291 -0.96720 -0.93686 -0.90828 -0.81158 -0.75347 -0.73787 -0.71763 -0.69116 -0.64865 -0.59395 -0.57422 -0.55155 -0.52935 -0.50727 -0.50062 -0.48598 -0.48365 -0.45375 -0.45163 -0.44327 -0.44077 -0.43288 -0.43042 -0.42938 -0.41752 -0.41107 -0.40600 -0.40141 -0.38573 -0.36037 -0.31979 -0.31261 -0.28926 -0.27800 -0.27368 -0.26812 -0.25123 -0.04277 -0.02353 -0.01552 -0.00303 0.00573 0.01428 0.02285 0.02859 0.03030 0.03801 0.04281 0.04547 0.04666 0.04892 0.05029 0.05688 0.06033 0.07057 0.07396 0.07876 0.08068 0.08315 0.09082 0.09704 0.10175 0.10865 0.11092 0.11565 0.11978 0.12106 0.12871 0.13373 0.13825 0.14579 0.15004 0.15388 0.15584 0.16400 0.16509 0.17246 0.17793 0.18318 0.18785 0.18904 0.19611 0.19842 0.20372 0.20630 0.21320 0.21945 0.22562 0.23230 0.23765 0.24053 0.24477 0.25099 0.25152 0.26228 0.26399 0.27302 0.27772 0.28147 0.28444 0.29112 0.30767 0.30949 0.31520 0.31738 0.32216 0.33036 0.33442 0.33805 0.34567 0.34689 0.35509 0.36049 0.37244 0.38058 0.39037 0.39749 0.40399 0.41273 0.42621 0.43026 0.43827 0.44458 0.44792 0.45472 0.46426 0.47252 0.48636 0.49696 0.50188 0.51191 0.52047 0.53721 0.54128 0.54728 0.55401 0.56302 0.58500 0.59144 0.59895 0.61942 0.62301 0.63439 0.63571 0.64562 0.64965 0.65525 0.66599 0.68392 0.69077 0.70698 0.71213 0.72028 0.72770 0.73270 0.75392 0.75733 0.76561 0.77308 0.79410 0.79905 0.81674 0.82615 0.83800 0.84738 0.85942 0.87277 0.89084 0.90226 0.90729 0.92272 0.94622 0.95733 0.99572 1.01594 1.03329 1.04542 1.05258 1.05795 1.08750 1.09389 1.11509 1.12260 1.13244 1.14531 1.15030 1.17926 1.19465 1.20243 1.20711 1.21823 1.24321 1.25507 1.29083 1.29312 1.30270 1.31095 1.32823 1.33388 1.35403 1.36320 1.38348 1.40337 1.41124 1.43250 1.44629 1.45099 1.45431 1.46599 1.48462 1.50576 1.51947 1.52376 1.53225 1.54326 1.54739 1.55177 1.55682 1.56549 1.58692 1.59004 1.61718 1.64157 1.64381 1.65294 1.66207 1.67520 1.68725 1.70620 1.72758 1.73745 1.74712 1.76028 1.77390 1.77880 1.80244 1.80533 1.81069 1.83124 1.84699 1.86602 1.90350 1.91258 1.92369 1.93818 1.98834 2.01010 2.01282 2.02108 2.02452 2.03748 2.05233 2.06860 2.06964 2.11388 2.12168 2.14277 2.19098 2.20002 2.22713 2.23713 2.28376 2.31460 2.33022 2.38833 2.39351 2.40708 2.41775 2.42660 2.44003 2.44607 2.46331 2.47669 2.49578 2.49954 2.50493 2.51399 2.52769 2.53348 2.54274 2.54620 2.55459 2.55840 2.59795 2.61888 2.62641 2.63882 2.68244 2.68833 2.70221 2.71610 2.73207 2.77052 2.81786 2.82311 2.85600 2.86596 2.87481 2.89012 2.90781 2.92086 2.93255 2.94161 2.95002 2.96038 2.99538 3.01183 3.02390 3.06785 3.09620 3.12945 3.15001 3.20803 3.31616 3.35555 3.38387 3.39977 3.41866 3.44828 3.45794 3.51561 3.59458 3.62555 3.63580 3.70093 3.72081 3.72816 3.74007 3.74158 3.75782 3.78520 3.81270 3.82305 3.86172 3.88657 3.93510 3.95370 4.00420 4.06983 4.11346 4.35988 4.65862 4.82717 4.83768 4.90718 4.95291 4.98783 5.06445 5.09895 5.20991 5.23964 5.42314 5.68844 5.77626 5.90917 7.95835 17.30698 17.46516 17.48703 23.80990 23.86833 23.87364 23.90563 23.91936 23.92569 23.93752 35.50983 35.52056 35.60437 49.89099 50.01232 50.04983 189.12964 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 O O O N N N C C C C C C C H H H H H H H H H H H H H 0.106191 -0.288984 0.072812 -0.359943 -0.010543 -0.129435 -0.370591 -0.158920 -0.246807 -0.336924 -0.125421 -0.600564 0.284224 -0.212722 0.189381 0.148167 0.148734 0.165995 0.200015 0.148176 0.186809 0.225412 0.186766 0.306331 0.161523 0.171244 0.139077 -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 S O O O N N N C C C C C C C 0.106191 -0.288984 0.072812 -0.359943 -0.010543 -0.129435 -0.064261 -0.158920 0.239475 0.177263 -0.125421 -0.001578 0.284224 0.259122 -0.00000 1.76702267e+00 -1.65966387e+00 7.74120308e-01 1.79001789e+02 5.65439833e+00 1.45464142e+02 -1.53315053e+00 -2.38640237e-01 1.10596544e+02 -5.8532 -1.7255 -0.7374 -0.0025 -0.0024 -0.0004 21.4299 39.1605 52.7965 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 21.4045 39.1562 52.7964 64.3183 64.9140 79.2089 88.5515 104.4787 116.2010 131.5585 164.9465 177.0718 194.0846 220.9761 257.7352 269.8971 316.8584 327.9024 346.2323 400.1048 446.9590 533.7013 547.9601 567.9173 625.0905 684.6699 693.8871 707.6320 756.7264 788.5284 860.6469 920.8587 951.3142 984.4527 998.2619 1056.1791 1079.9120 1115.1652 1121.3912 1150.1750 1170.5732 1193.8444 1201.9887 1239.5199 1277.5585 1367.5022 1427.9872 1441.0503 1457.2577 1468.2547 1477.1881 1485.2473 1486.4347 1488.6158 1499.0228 1504.8622 1509.9432 1538.3930 1550.5080 1639.2965 1719.6328 1823.6743 3015.6044 3020.6705 3023.0117 3050.2040 3067.2537 3070.2912 3092.6996 3131.5154 3134.2947 3155.3106 3155.8353 3156.4177 3619.5377 4.1771 3.9868 1.3571 2.3460 3.3706 2.9999 2.2767 2.2516 2.1308 1.6801 2.8255 4.7924 1.4112 2.8522 2.6168 4.3655 5.9033 5.2144 4.0163 4.5737 3.6318 1.1359 9.1277 8.0634 7.1259 6.8571 7.6512 6.9218 9.7084 9.9870 4.7578 4.1432 9.0995 1.1860 1.3545 2.7374 1.4087 4.0514 1.2295 1.2904 1.3780 1.6977 2.7226 3.0572 5.0087 1.1532 2.4309 1.1576 1.1523 1.0550 1.1696 1.0593 1.0879 1.0528 1.0612 1.0431 1.1138 1.3128 1.6242 12.0439 10.1595 11.2216 1.0382 1.0393 1.0428 1.0296 1.1037 1.1042 1.0935 1.1041 1.1053 1.0982 1.1071 1.0968 1.0772 0.0011 0.0036 0.0022 0.0057 0.0084 0.0111 0.0105 0.0145 0.0170 0.0171 0.0453 0.0885 0.0313 0.0821 0.1024 0.1874 0.3492 0.3303 0.2837 0.4314 0.4275 0.1906 1.6148 1.5323 1.6405 1.8939 2.1705 2.0421 3.2755 3.6587 2.0764 2.0700 4.8520 0.6772 0.7953 1.7992 0.9679 2.9685 0.9110 1.0057 1.1125 1.4256 2.3176 2.7674 4.8166 1.2706 2.9205 1.4163 1.4418 1.3400 1.5038 1.3768 1.4162 1.3745 1.4050 1.3918 1.4962 1.8306 2.3005 19.0692 17.7008 21.9886 5.5626 5.5873 5.6147 5.6441 6.1176 6.1327 6.1622 6.3790 6.3977 6.4418 6.4961 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177.203285|-9.5315094|142.4555326|1.3966997|-12.3212026|115.4036577 -0.000006938 0.000004529 -0.000000196 -0.000000437 -0.000000210 -0.000003664 -0.000025761 0.000000896 -0.000001160 -0.000001308 -0.000000461 0.000003871 -0.000008220 -0.000014860 -0.000007673 0.000018169 -0.000000570 0.000001388 -0.000005098 -0.000011182 0.000013267 0.000006234 0.000001128 0.000011449 0.000002059 0.000003635 0.000001268 -0.000000319 0.000004128 0.000000064 -0.000006806 0.000018432 -0.000000173 0.000015242 -0.000002248 -0.000005893 0.000024009 -0.000007498 -0.000010894 0.000004414 0.000003320 -0.000003252 0.000000968 0.000001219 0.000001587 -0.000000843 -0.000000748 0.000002032 -0.000000934 -0.000000015 -0.000000634 -0.000000516 -0.000001937 0.000002059 -0.000001618 -0.000001724 0.000001373 -0.000002158 -0.000001361 -0.000000432 -0.000002336 0.000001373 -0.000001361 -0.000001685 0.000001720 -0.000000540 -0.000003232 -0.000001127 -0.000000240 -0.000001494 0.000002992 -0.000002401 0.000001226 0.000000616 0.000000973 -0.000000953 0.000000369 -0.000001075 -0.000001666 -0.000000415 0.000000258 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6678,1.9459,-.9483;-2.1761,.494,1.7514;1.6288,.4758,-.393;3.8332,.391,-.6768;-2.3723,-1.1388,.1602;.5374,-.1516,.2509;2.8682,-1.1427,.7217;-1.778,-.0626,.7394;-3.5157,-1.762,.819;-1.9039,-1.791,-1.0586;-.5484,.4874,.0341;-2.4493,2.3457,-.7766;2.8755,-.0919,-.1266;4.1124,-1.7587,1.1548;-3.7619,-1.2,1.7166;-3.2741,-2.7945,1.0913;-4.3781,-1.7705,.1456;-1.4452,-2.7584,-.829;-1.1739,-1.1747,-1.5765;-2.7545,-1.9576,-1.7257;-2.5927,3.2513,-1.3662;-2.7024,2.5344,.2646;-3.0758,1.5521,-1.184;1.9905,-1.3825,1.1571;4.5685,-1.2142,1.9879;4.8179,-1.769,.3243;3.912,-2.7848,1.4661; Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6678,1.9459,-.9483;-2.1761,.494,1.7514;1.6288,.4758,-.393;3.8332,.391,-.6768;-2.3723,-1.1388,.1602;.5374,-.1516,.2509;2.8682,-1.1427,.7217;-1.778,-.0626,.7394;-3.5157,-1.762,.819;-1.9039,-1.791,-1.0586;-.5484,.4874,.0341;-2.4493,2.3457,-.7766;2.8755,-.0919,-.1266;4.1124,-1.7587,1.1548;-3.7619,-1.2,1.7166;-3.2741,-2.7945,1.0913;-4.3781,-1.7705,.1456;-1.4452,-2.7584,-.829;-1.1739,-1.1747,-1.5765;-2.7545,-1.9576,-1.7257;-2.5927,3.2513,-1.3662;-2.7024,2.5344,.2646;-3.0758,1.5521,-1.184;1.9905,-1.3825,1.1571;4.5685,-1.2142,1.9879;4.8179,-1.769,.3243;3.912,-2.7848,1.4661; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/gas/CONF2/opt-b3l #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 Oxamyl/ CONF2 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1050.2869408217 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 -0.0236263767 0.000000 3.416323 0.000000 2.782671 4.367572 0.000000 4.769718 6.482163 2.224279 0.000000 3.694518 2.288297 4.349926 6.445923 0.000000 2.699973 3.167190 1.414001 3.466628 3.073999 0.000000 4.983045 5.402186 2.323432 2.288909 5.270531 2.576121 0.000000 2.848689 1.221596 3.630215 5.804950 1.359008 2.368058 4.770121 0.000000 4.998229 2.784438 5.739537 7.802532 1.459347 4.398153 6.414599 2.431813 0.000000 3.937595 3.631978 4.249846 6.149925 1.459555 3.219100 5.134439 2.497228 2.474724 0.000000 1.762559 2.366062 2.218739 4.440018 2.446800 1.278409 3.847483 1.520444 3.805277 2.867450 0.000000 1.833912 3.145456 4.502653 6.580341 3.608979 4.026460 6.533671 2.923795 4.533835 4.182001 2.779160 0.000000 4.169221 5.421162 1.395607 1.205416 5.358957 2.369164 1.350492 4.733536 6.673174 5.157366 3.476344 5.892185 0.000000 6.402914 6.706419 3.682092 2.837955 6.589851 4.022534 1.454407 6.143844 7.635535 6.410662 5.293838 7.977007 2.439349 0.000000 5.154804 2.320715 6.026462 8.120692 2.087333 4.661698 6.704573 2.486846 1.087175 3.391611 4.000535 4.528863 6.977174 7.914106 0.000000 5.781325 3.529181 6.077504 7.986699 2.102711 4.713660 6.371243 3.134503 1.094783 2.739781 4.395125 5.530821 6.826796 7.459077 1.780756 0.000000 5.364196 3.543343 6.435725 8.530799 2.102946 5.176324 7.296236 3.167021 1.094252 2.751775 4.447090 4.638227 7.450312 8.550349 1.781332 1.778153 0.000000 4.769537 4.215515 4.483204 6.148425 2.112180 3.448522 4.860064 3.136561 2.827740 1.094927 3.476185 5.202121 5.125605 5.985157 3.778340 2.652178 3.244699 0.000000 3.223183 3.855371 3.461180 5.322808 2.110398 2.704626 4.649862 2.639201 3.401128 1.086743 2.397462 3.828777 4.435367 5.978862 4.188435 3.761889 3.686145 1.772090 0.000000 4.493970 4.293558 5.187542 7.072102 2.091177 4.243295 6.186175 3.259025 2.663323 1.093786 3.733811 4.417186 6.142908 7.449329 3.665765 2.984272 2.484488 1.777574 1.770179 0.000000 2.363146 4.182806 5.145044 7.067530 4.653112 4.898239 7.313564 4.009932 5.546179 5.098473 3.712082 1.090172 6.528064 8.741603 5.539404 6.561631 5.539982 6.141810 4.652645 5.223764 0.000000 2.440745 2.578925 4.840362 6.942253 3.689452 4.208445 6.690384 2.797207 4.407666 4.593223 2.980439 1.087982 6.177683 8.103420 4.144484 5.422816 4.621042 5.548874 4.414012 4.913399 1.784796 0.000000 2.451379 3.247419 4.890466 7.024236 3.089100 4.244616 6.798840 2.826860 3.897274 3.544781 3.000827 1.090070 6.264089 8.252409 4.056906 4.910088 3.808325 4.622221 3.347629 3.565685 1.775923 1.789655 0.000000 4.751518 4.608122 2.446858 3.147051 4.481931 2.108967 1.008673 4.014758 5.529615 4.499166 3.347189 6.111464 2.024069 2.155031 5.782439 5.451062 6.460120 4.200194 4.186801 5.581815 6.988949 6.177534 6.305543 0.000000 6.784209 6.961532 4.143334 3.196547 7.177844 4.516176 2.121211 6.569848 8.186600 7.176747 5.735470 8.340518 2.932079 1.094781 8.334819 8.050296 9.151255 6.817906 6.758838 8.244414 9.081530 8.359876 8.726306 2.713776 0.000000 6.746290 7.488232 3.965434 2.576326 7.219688 4.576484 2.086052 6.825713 8.348285 6.862615 5.828656 8.423471 2.605566 1.089747 8.710646 8.192702 9.197768 6.444774 6.314121 7.847298 9.109310 8.664760 8.695701 2.972728 1.771360 0.000000 7.012991 6.920685 4.393288 3.831920 6.626258 4.449489 2.083297 6.349338 7.525630 6.417620 5.714252 8.474464 3.295849 1.090811 7.839799 7.195841 8.455661 5.828148 6.141332 7.437358 9.314914 8.572455 8.640612 2.398724 1.780458 1.776557 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.106,.1857;2.109,-.4127,-1.7562;-1.6019,.8121,.1944;-3.7915,1.0956,.4635;2.1732,-1.3447,.3327;-.6092,-.1323,-.1551;-3.0504,-.9499,-.2477;1.6844,-.5013,-.6142;3.2175,-2.2968,-.0316;1.6747,-1.436,1.7014;.5478,.4108,-.1805;2.6702,2.2033,-.1023;-2.9124,.3347,.1454;-4.3693,-1.5342,-.4333;3.4955,-2.143,-1.0713;2.853,-3.3208,.0997;4.095,-2.1534,.6061;1.1034,-2.3589,1.8454;1.0356,-.5908,1.9424;2.5227,-1.4391,2.3922;2.9333,3.2403,.107;2.9087,1.9592,-1.1354;3.2169,1.5522,.5799;-2.2198,-1.4349,-.5514;-4.7885,-1.2909,-1.4149;-5.0439,-1.152,.3324;-4.2952,-2.6181,-.3354; 0.8898396 0.3500932 0.2846067 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= 394 RedAO= T EigKep= 6.38D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.90489159588 -1062.90489160 1 1.059775871094e+03 -4.601374175924e+03 1.428430098789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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. PT206.800S 2023-10-16T14:01:57.000 -88.88231 -19.19551 -19.11343 -19.09491 -14.38501 -14.37602 -14.34460 -10.31934 -10.30416 -10.26536 -10.22793 -10.22028 -10.21408 -10.20876 -7.96774 -5.93160 -5.92756 -5.92190 -1.13374 -1.06949 -1.04291 -0.96720 -0.93686 -0.90828 -0.81158 -0.75347 -0.73787 -0.71763 -0.69116 -0.64865 -0.59395 -0.57422 -0.55155 -0.52935 -0.50727 -0.50062 -0.48598 -0.48365 -0.45375 -0.45163 -0.44327 -0.44077 -0.43288 -0.43042 -0.42938 -0.41752 -0.41107 -0.40600 -0.40141 -0.38573 -0.36037 -0.31979 -0.31261 -0.28926 -0.27800 -0.27368 -0.26812 -0.25123 -0.04277 -0.02353 -0.01552 -0.00303 0.00573 0.01428 0.02285 0.02859 0.03030 0.03801 0.04281 0.04547 0.04666 0.04892 0.05029 0.05688 0.06033 0.07057 0.07396 0.07876 0.08068 0.08315 0.09082 0.09704 0.10175 0.10865 0.11092 0.11565 0.11978 0.12106 0.12871 0.13373 0.13825 0.14579 0.15004 0.15388 0.15584 0.16400 0.16509 0.17246 0.17793 0.18318 0.18785 0.18904 0.19611 0.19842 0.20372 0.20630 0.21320 0.21945 0.22562 0.23230 0.23765 0.24053 0.24477 0.25099 0.25152 0.26228 0.26399 0.27302 0.27772 0.28147 0.28444 0.29112 0.30767 0.30949 0.31520 0.31738 0.32216 0.33036 0.33442 0.33805 0.34567 0.34689 0.35509 0.36049 0.37244 0.38058 0.39037 0.39749 0.40399 0.41273 0.42621 0.43026 0.43827 0.44458 0.44792 0.45472 0.46426 0.47252 0.48636 0.49696 0.50188 0.51191 0.52047 0.53721 0.54128 0.54728 0.55401 0.56302 0.58500 0.59144 0.59895 0.61942 0.62301 0.63439 0.63571 0.64562 0.64965 0.65525 0.66599 0.68392 0.69077 0.70698 0.71213 0.72028 0.72770 0.73270 0.75392 0.75733 0.76561 0.77308 0.79410 0.79905 0.81674 0.82615 0.83800 0.84738 0.85942 0.87277 0.89084 0.90226 0.90729 0.92272 0.94622 0.95733 0.99572 1.01594 1.03329 1.04542 1.05258 1.05795 1.08750 1.09389 1.11509 1.12260 1.13244 1.14531 1.15030 1.17926 1.19465 1.20243 1.20711 1.21823 1.24321 1.25507 1.29083 1.29312 1.30270 1.31095 1.32823 1.33388 1.35403 1.36320 1.38348 1.40337 1.41124 1.43250 1.44629 1.45099 1.45431 1.46599 1.48462 1.50576 1.51947 1.52376 1.53225 1.54326 1.54739 1.55177 1.55682 1.56549 1.58692 1.59004 1.61718 1.64157 1.64381 1.65294 1.66207 1.67520 1.68725 1.70620 1.72758 1.73745 1.74712 1.76028 1.77390 1.77880 1.80244 1.80533 1.81069 1.83124 1.84699 1.86602 1.90350 1.91258 1.92369 1.93818 1.98834 2.01010 2.01282 2.02108 2.02452 2.03748 2.05233 2.06860 2.06964 2.11388 2.12168 2.14277 2.19098 2.20002 2.22713 2.23713 2.28376 2.31460 2.33022 2.38833 2.39351 2.40708 2.41775 2.42660 2.44003 2.44607 2.46331 2.47669 2.49578 2.49954 2.50493 2.51399 2.52769 2.53348 2.54274 2.54620 2.55458 2.55840 2.59795 2.61888 2.62641 2.63882 2.68244 2.68833 2.70221 2.71610 2.73207 2.77052 2.81786 2.82311 2.85600 2.86596 2.87481 2.89012 2.90781 2.92086 2.93255 2.94161 2.95002 2.96038 2.99538 3.01183 3.02390 3.06785 3.09620 3.12945 3.15001 3.20803 3.31616 3.35555 3.38387 3.39977 3.41866 3.44828 3.45794 3.51561 3.59458 3.62555 3.63580 3.70093 3.72081 3.72816 3.74007 3.74158 3.75782 3.78520 3.81270 3.82305 3.86172 3.88657 3.93510 3.95370 4.00420 4.06983 4.11346 4.35988 4.65862 4.82717 4.83768 4.90718 4.95291 4.98783 5.06445 5.09895 5.20991 5.23964 5.42314 5.68844 5.77626 5.90917 7.95835 17.30698 17.46516 17.48703 23.80990 23.86833 23.87364 23.90563 23.91936 23.92569 23.93752 35.50983 35.52056 35.60437 49.89099 50.01232 50.04983 189.12964 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 O O O N N N C C C C C C C H H H H H H H H H H H H H 0.106191 -0.288983 0.072812 -0.359944 -0.010544 -0.129434 -0.370591 -0.158921 -0.246807 -0.336924 -0.125422 -0.600564 0.284224 -0.212722 0.189381 0.148167 0.148734 0.165995 0.200015 0.148176 0.186809 0.225412 0.186766 0.306331 0.161523 0.171244 0.139077 -0.00000 4.4913 -4.2185 1.9676 6.4683 -88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170 0.7459 5.3826 -6.1285 13.4563 12.1204 -3.2170 40.9138 -9.7287 12.8488 26.7600 -53.2144 -4.9096 -11.1964 -2.7264 -2.8256 -3.2795 -3506.9222 -1218.9964 -429.2049 183.7906 94.4616 39.1605 6.0860 22.5516 -9.6994 -739.5137 -669.2328 -288.4718 -15.4140 8.2751 -3.3036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-10-16T00:00:00.000 0 Wavefunction Oxamyl/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9048916 RMSD=6.557e-09 Dipole=-1.9565434,-1.6197661,-0.1562456 Quadrupole=-1.4894059,5.7138806,-4.2244747,-5.2023516,12.013431,-2.7943391 PG=C01 [X(C7H13N3O3S1)] 0 -0.6677510066 1.9458711024 -0.9482936904 0 -2.1760869356 0.493981403 1.7513727966 0 1.6287535471 0.4758270608 -0.3930484458 0 3.8332297534 0.3909879606 -0.6767842328 0 -2.3723491743 -1.1387809687 0.1601878497 0 0.5374044658 -0.1515798947 0.2509375248 0 2.868186526 -1.1426720867 0.7216725656 0 -1.7780151731 -0.0626026736 0.7394193405 0 -3.515705788 -1.7619574107 0.8190349889 0 -1.9038942592 -1.7910307766 -1.0585903789 0 -0.5484484351 0.4873552746 0.0341086361 0 -2.4493028055 2.3456509402 -0.7765837726 0 2.8755249992 -0.0918969882 -0.1266466947 0 4.1124407619 -1.758710042 1.1548350967 0 -3.7619102801 -1.2000286487 1.7165701283 0 -3.2741032797 -2.7944518488 1.0913098671 0 -4.3781262106 -1.7704656139 0.1455762515 0 -1.4451689166 -2.7583694558 -0.829041103 0 -1.1738971551 -1.1747121759 -1.5765333864 0 -2.7545451793 -1.9575505392 -1.7256978315 0 -2.5927474165 3.2513175316 -1.3662161804 0 -2.7024045544 2.5343946862 0.2645786989 0 -3.0757808222 1.552083609 -1.1840488206 0 1.990505415 -1.3824853164 1.1570887012 0 4.5684773758 -1.2141815431 1.987940267 0 4.8179044367 -1.7690282477 0.3243153281 0 3.9119634938 -2.7847615475 1.4661169577 Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6678,1.9459,-.9483;-2.1761,.494,1.7514;1.6288,.4758,-.393;3.8332,.391,-.6768;-2.3723,-1.1388,.1602;.5374,-.1516,.2509;2.8682,-1.1427,.7217;-1.778,-.0626,.7394;-3.5157,-1.762,.819;-1.9039,-1.791,-1.0586;-.5484,.4874,.0341;-2.4493,2.3457,-.7766;2.8755,-.0919,-.1266;4.1124,-1.7587,1.1548;-3.7619,-1.2,1.7166;-3.2741,-2.7945,1.0913;-4.3781,-1.7705,.1456;-1.4452,-2.7584,-.829;-1.1739,-1.1747,-1.5765;-2.7545,-1.9576,-1.7257;-2.5927,3.2513,-1.3662;-2.7024,2.5344,.2646;-3.0758,1.5521,-1.184;1.9905,-1.3825,1.1571;4.5685,-1.2142,1.9879;4.8179,-1.769,.3243;3.912,-2.7848,1.4661; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/gas/CONF2/opt-b3l #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 Oxamyl/ CONF2 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1050.2869408217 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 -0.0236263767 0.000000 3.416323 0.000000 2.782671 4.367572 0.000000 4.769718 6.482163 2.224279 0.000000 3.694518 2.288297 4.349926 6.445923 0.000000 2.699973 3.167190 1.414001 3.466628 3.073999 0.000000 4.983045 5.402186 2.323432 2.288909 5.270531 2.576121 0.000000 2.848689 1.221596 3.630215 5.804950 1.359008 2.368058 4.770121 0.000000 4.998229 2.784438 5.739537 7.802532 1.459347 4.398153 6.414599 2.431813 0.000000 3.937595 3.631978 4.249846 6.149925 1.459555 3.219100 5.134439 2.497228 2.474724 0.000000 1.762559 2.366062 2.218739 4.440018 2.446800 1.278409 3.847483 1.520444 3.805277 2.867450 0.000000 1.833912 3.145456 4.502653 6.580341 3.608979 4.026460 6.533671 2.923795 4.533835 4.182001 2.779160 0.000000 4.169221 5.421162 1.395607 1.205416 5.358957 2.369164 1.350492 4.733536 6.673174 5.157366 3.476344 5.892185 0.000000 6.402914 6.706419 3.682092 2.837955 6.589851 4.022534 1.454407 6.143844 7.635535 6.410662 5.293838 7.977007 2.439349 0.000000 5.154804 2.320715 6.026462 8.120692 2.087333 4.661698 6.704573 2.486846 1.087175 3.391611 4.000535 4.528863 6.977174 7.914106 0.000000 5.781325 3.529181 6.077504 7.986699 2.102711 4.713660 6.371243 3.134503 1.094783 2.739781 4.395125 5.530821 6.826796 7.459077 1.780756 0.000000 5.364196 3.543343 6.435725 8.530799 2.102946 5.176324 7.296236 3.167021 1.094252 2.751775 4.447090 4.638227 7.450312 8.550349 1.781332 1.778153 0.000000 4.769537 4.215515 4.483204 6.148425 2.112180 3.448522 4.860064 3.136561 2.827740 1.094927 3.476185 5.202121 5.125605 5.985157 3.778340 2.652178 3.244699 0.000000 3.223183 3.855371 3.461180 5.322808 2.110398 2.704626 4.649862 2.639201 3.401128 1.086743 2.397462 3.828777 4.435367 5.978862 4.188435 3.761889 3.686145 1.772090 0.000000 4.493970 4.293558 5.187542 7.072102 2.091177 4.243295 6.186175 3.259025 2.663323 1.093786 3.733811 4.417186 6.142908 7.449329 3.665765 2.984272 2.484488 1.777574 1.770179 0.000000 2.363146 4.182806 5.145044 7.067530 4.653112 4.898239 7.313564 4.009932 5.546179 5.098473 3.712082 1.090172 6.528064 8.741603 5.539404 6.561631 5.539982 6.141810 4.652645 5.223764 0.000000 2.440745 2.578925 4.840362 6.942253 3.689452 4.208445 6.690384 2.797207 4.407666 4.593223 2.980439 1.087982 6.177683 8.103420 4.144484 5.422816 4.621042 5.548874 4.414012 4.913399 1.784796 0.000000 2.451379 3.247419 4.890466 7.024236 3.089100 4.244616 6.798840 2.826860 3.897274 3.544781 3.000827 1.090070 6.264089 8.252409 4.056906 4.910088 3.808325 4.622221 3.347629 3.565685 1.775923 1.789655 0.000000 4.751518 4.608122 2.446858 3.147051 4.481931 2.108967 1.008673 4.014758 5.529615 4.499166 3.347189 6.111464 2.024069 2.155031 5.782439 5.451062 6.460120 4.200194 4.186801 5.581815 6.988949 6.177534 6.305543 0.000000 6.784209 6.961532 4.143334 3.196547 7.177844 4.516176 2.121211 6.569848 8.186600 7.176747 5.735470 8.340518 2.932079 1.094781 8.334819 8.050296 9.151255 6.817906 6.758838 8.244414 9.081530 8.359876 8.726306 2.713776 0.000000 6.746290 7.488232 3.965434 2.576326 7.219688 4.576484 2.086052 6.825713 8.348285 6.862615 5.828656 8.423471 2.605566 1.089747 8.710646 8.192702 9.197768 6.444774 6.314121 7.847298 9.109310 8.664760 8.695701 2.972728 1.771360 0.000000 7.012991 6.920685 4.393288 3.831920 6.626258 4.449489 2.083297 6.349338 7.525630 6.417620 5.714252 8.474464 3.295849 1.090811 7.839799 7.195841 8.455661 5.828148 6.141332 7.437358 9.314914 8.572455 8.640612 2.398724 1.780458 1.776557 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.106,.1857;2.109,-.4127,-1.7562;-1.6019,.8121,.1944;-3.7915,1.0956,.4635;2.1732,-1.3447,.3327;-.6092,-.1323,-.1551;-3.0504,-.9499,-.2477;1.6844,-.5013,-.6142;3.2175,-2.2968,-.0316;1.6747,-1.436,1.7014;.5478,.4108,-.1805;2.6702,2.2033,-.1023;-2.9124,.3347,.1454;-4.3693,-1.5342,-.4333;3.4955,-2.143,-1.0713;2.853,-3.3208,.0997;4.095,-2.1534,.6061;1.1034,-2.3589,1.8454;1.0356,-.5908,1.9424;2.5227,-1.4391,2.3922;2.9333,3.2403,.107;2.9087,1.9592,-1.1354;3.2169,1.5522,.5799;-2.2198,-1.4349,-.5514;-4.7885,-1.2909,-1.4149;-5.0439,-1.152,.3324;-4.2952,-2.6181,-.3354; 0.8898396 0.3500932 0.2846067 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= 394 RedAO= T EigKep= 6.38D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.90489159588 -1062.90489160 1 1.059775871094e+03 -4.601374175924e+03 1.428430098789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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 4.9274 251.62 0.0421 0.000 55 59 0.14494 55 60 0.10826 58 59 0.55576 58 60 0.36759 -1062.72381392 2 Singlet-A 5.1920 238.80 0.0128 0.000 54 59 -0.10757 55 59 0.58048 55 60 0.21017 58 60 -0.25146 3 Singlet-A 5.4028 229.48 0.0874 0.000 55 59 0.13055 55 60 -0.13630 56 59 0.27259 57 59 -0.31639 58 59 -0.30038 58 60 0.41760 4 Singlet-A 5.4190 228.80 0.0258 0.000 56 59 0.28987 57 59 0.59900 58 60 0.13339 5 Singlet-A 5.4551 227.28 0.0579 0.000 55 59 -0.15827 56 59 0.53364 56 60 -0.18097 57 59 -0.15732 58 59 0.19432 58 60 -0.26716 6 Singlet-A 5.6782 218.35 0.0559 0.000 52 59 0.11754 53 59 -0.15216 54 60 -0.10366 55 59 -0.21695 55 60 0.51889 55 61 0.14841 56 60 -0.17336 58 59 -0.14235 58 60 0.11615 7 Singlet-A 5.7098 217.14 0.0141 0.000 55 60 -0.12131 58 61 0.63428 58 62 0.21548 8 Singlet-A 5.8345 212.50 0.0002 0.000 52 59 0.13338 53 59 -0.12221 54 59 0.64913 54 60 -0.11283 55 59 0.11915 9 Singlet-A 5.9764 207.46 0.0018 0.000 58 61 -0.24291 58 62 0.61255 58 64 0.11946 58 66 0.12576 10 Singlet-A 6.0334 205.50 0.0007 0.000 57 60 0.67723 57 61 0.13245 PT9231.800S 2023-10-16T14:08:24.000 -88.88231 -19.19551 -19.11343 -19.09491 -14.38501 -14.37602 -14.34460 -10.31934 -10.30416 -10.26536 -10.22793 -10.22028 -10.21408 -10.20876 -7.96774 -5.93160 -5.92756 -5.92190 -1.13374 -1.06949 -1.04291 -0.96720 -0.93686 -0.90828 -0.81158 -0.75347 -0.73787 -0.71763 -0.69116 -0.64865 -0.59395 -0.57422 -0.55155 -0.52935 -0.50727 -0.50062 -0.48598 -0.48365 -0.45375 -0.45163 -0.44327 -0.44077 -0.43288 -0.43042 -0.42938 -0.41752 -0.41107 -0.40600 -0.40141 -0.38573 -0.36037 -0.31979 -0.31261 -0.28926 -0.27800 -0.27368 -0.26812 -0.25123 -0.04277 -0.02353 -0.01552 -0.00303 0.00573 0.01428 0.02285 0.02859 0.03030 0.03801 0.04281 0.04547 0.04666 0.04892 0.05029 0.05688 0.06033 0.07057 0.07396 0.07876 0.08068 0.08315 0.09082 0.09704 0.10175 0.10865 0.11092 0.11565 0.11978 0.12106 0.12871 0.13373 0.13825 0.14579 0.15004 0.15388 0.15584 0.16400 0.16509 0.17246 0.17793 0.18318 0.18785 0.18904 0.19611 0.19842 0.20372 0.20630 0.21320 0.21945 0.22562 0.23230 0.23765 0.24053 0.24477 0.25099 0.25152 0.26228 0.26399 0.27302 0.27772 0.28147 0.28444 0.29112 0.30767 0.30949 0.31520 0.31738 0.32216 0.33036 0.33442 0.33805 0.34567 0.34689 0.35509 0.36049 0.37244 0.38058 0.39037 0.39749 0.40399 0.41273 0.42621 0.43026 0.43827 0.44458 0.44792 0.45472 0.46426 0.47252 0.48636 0.49696 0.50188 0.51191 0.52047 0.53721 0.54128 0.54728 0.55401 0.56302 0.58500 0.59144 0.59895 0.61942 0.62301 0.63439 0.63571 0.64562 0.64965 0.65525 0.66599 0.68392 0.69077 0.70698 0.71213 0.72028 0.72770 0.73270 0.75392 0.75733 0.76561 0.77308 0.79410 0.79905 0.81674 0.82615 0.83800 0.84738 0.85942 0.87277 0.89084 0.90226 0.90729 0.92272 0.94622 0.95733 0.99572 1.01594 1.03329 1.04542 1.05258 1.05795 1.08750 1.09389 1.11509 1.12260 1.13244 1.14531 1.15030 1.17926 1.19465 1.20243 1.20711 1.21823 1.24321 1.25507 1.29083 1.29312 1.30270 1.31095 1.32823 1.33388 1.35403 1.36320 1.38348 1.40337 1.41124 1.43250 1.44629 1.45099 1.45431 1.46599 1.48462 1.50576 1.51947 1.52376 1.53225 1.54326 1.54739 1.55177 1.55682 1.56549 1.58692 1.59004 1.61718 1.64157 1.64381 1.65294 1.66207 1.67520 1.68725 1.70620 1.72758 1.73745 1.74712 1.76028 1.77390 1.77880 1.80244 1.80533 1.81069 1.83124 1.84699 1.86602 1.90350 1.91258 1.92369 1.93818 1.98834 2.01010 2.01282 2.02108 2.02452 2.03748 2.05233 2.06860 2.06964 2.11388 2.12168 2.14277 2.19098 2.20002 2.22713 2.23713 2.28376 2.31460 2.33022 2.38833 2.39351 2.40708 2.41775 2.42660 2.44003 2.44607 2.46331 2.47669 2.49578 2.49954 2.50493 2.51399 2.52769 2.53348 2.54274 2.54620 2.55458 2.55840 2.59795 2.61888 2.62641 2.63882 2.68244 2.68833 2.70221 2.71610 2.73207 2.77052 2.81786 2.82311 2.85600 2.86596 2.87481 2.89012 2.90781 2.92086 2.93255 2.94161 2.95002 2.96038 2.99538 3.01183 3.02390 3.06785 3.09620 3.12945 3.15001 3.20803 3.31616 3.35555 3.38387 3.39977 3.41866 3.44828 3.45794 3.51561 3.59458 3.62555 3.63580 3.70093 3.72081 3.72816 3.74007 3.74158 3.75782 3.78520 3.81270 3.82305 3.86172 3.88657 3.93510 3.95370 4.00420 4.06983 4.11346 4.35988 4.65862 4.82717 4.83768 4.90718 4.95291 4.98783 5.06445 5.09895 5.20991 5.23964 5.42314 5.68844 5.77626 5.90917 7.95835 17.30698 17.46516 17.48703 23.80990 23.86833 23.87364 23.90563 23.91936 23.92569 23.93752 35.50983 35.52056 35.60437 49.89099 50.01232 50.04983 189.12964 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 O O O N N N C C C C C C C H H H H H H H H H H H H H 0.106191 -0.288983 0.072812 -0.359944 -0.010544 -0.129434 -0.370591 -0.158921 -0.246807 -0.336924 -0.125422 -0.600564 0.284224 -0.212722 0.189381 0.148167 0.148734 0.165995 0.200015 0.148176 0.186809 0.225412 0.186766 0.306331 0.161523 0.171244 0.139077 0.00000 4.4913 -4.2185 1.9676 6.4683 -88.7553 -84.1186 -95.6297 13.4563 12.1204 -3.2170 0.7459 5.3826 -6.1285 13.4563 12.1204 -3.2170 40.9138 -9.7287 12.8488 26.7600 -53.2144 -4.9096 -11.1964 -2.7264 -2.8256 -3.2795 -3506.9222 -1218.9964 -429.2049 183.7906 94.4616 39.1605 6.0860 22.5516 -9.6994 -739.5137 -669.2328 -288.4718 -15.4140 8.2751 -3.3036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-10-16T00:00:00.000 0 Electronic spectrum Oxamyl/ CONF2gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9048916 RMSD=6.571e-09 PG=C01 [X(C7H13N3O3S1)] 0 -0.6677510066 1.9458711024 -0.9482936904 0 -2.1760869356 0.493981403 1.7513727966 0 1.6287535471 0.4758270608 -0.3930484458 0 3.8332297534 0.3909879606 -0.6767842328 0 -2.3723491743 -1.1387809687 0.1601878497 0 0.5374044658 -0.1515798947 0.2509375248 0 2.868186526 -1.1426720867 0.7216725656 0 -1.7780151731 -0.0626026736 0.7394193405 0 -3.515705788 -1.7619574107 0.8190349889 0 -1.9038942592 -1.7910307766 -1.0585903789 0 -0.5484484351 0.4873552746 0.0341086361 0 -2.4493028055 2.3456509402 -0.7765837726 0 2.8755249992 -0.0918969882 -0.1266466947 0 4.1124407619 -1.758710042 1.1548350967 0 -3.7619102801 -1.2000286487 1.7165701283 0 -3.2741032797 -2.7944518488 1.0913098671 0 -4.3781262106 -1.7704656139 0.1455762515 0 -1.4451689166 -2.7583694558 -0.829041103 0 -1.1738971551 -1.1747121759 -1.5765333864 0 -2.7545451793 -1.9575505392 -1.7256978315 0 -2.5927474165 3.2513175316 -1.3662161804 0 -2.7024045544 2.5343946862 0.2645786989 0 -3.0757808222 1.552083609 -1.1840488206 0 1.990505415 -1.3824853164 1.1570887012 0 4.5684773758 -1.2141815431 1.987940267 0 4.8179044367 -1.7690282477 0.3243153281 0 3.9119634938 -2.7847615475 1.4661169577 Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6678,1.9459,-.9483;-2.1761,.494,1.7514;1.6288,.4758,-.393;3.8332,.391,-.6768;-2.3723,-1.1388,.1602;.5374,-.1516,.2509;2.8682,-1.1427,.7217;-1.778,-.0626,.7394;-3.5157,-1.762,.819;-1.9039,-1.791,-1.0586;-.5484,.4874,.0341;-2.4493,2.3457,-.7766;2.8755,-.0919,-.1266;4.1124,-1.7587,1.1548;-3.7619,-1.2,1.7166;-3.2741,-2.7945,1.0913;-4.3781,-1.7705,.1456;-1.4452,-2.7584,-.829;-1.1739,-1.1747,-1.5765;-2.7545,-1.9576,-1.7257;-2.5927,3.2513,-1.3662;-2.7024,2.5344,.2646;-3.0758,1.5521,-1.184;1.9905,-1.3825,1.1571;4.5685,-1.2142,1.9879;4.8179,-1.769,.3243;3.912,-2.7848,1.4661; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/gas/CONF2/opt-b3l #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 Oxamyl/ CONF2 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 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 671 A 671 969 755 58 58 1050.2869408217 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 -0.0236263767 0.000000 3.416323 0.000000 2.782671 4.367572 0.000000 4.769718 6.482163 2.224279 0.000000 3.694518 2.288297 4.349926 6.445923 0.000000 2.699973 3.167190 1.414001 3.466628 3.073999 0.000000 4.983045 5.402186 2.323432 2.288909 5.270531 2.576121 0.000000 2.848689 1.221596 3.630215 5.804950 1.359008 2.368058 4.770121 0.000000 4.998229 2.784438 5.739537 7.802532 1.459347 4.398153 6.414599 2.431813 0.000000 3.937595 3.631978 4.249846 6.149925 1.459555 3.219100 5.134439 2.497228 2.474724 0.000000 1.762559 2.366062 2.218739 4.440018 2.446800 1.278409 3.847483 1.520444 3.805277 2.867450 0.000000 1.833912 3.145456 4.502653 6.580341 3.608979 4.026460 6.533671 2.923795 4.533835 4.182001 2.779160 0.000000 4.169221 5.421162 1.395607 1.205416 5.358957 2.369164 1.350492 4.733536 6.673174 5.157366 3.476344 5.892185 0.000000 6.402914 6.706419 3.682092 2.837955 6.589851 4.022534 1.454407 6.143844 7.635535 6.410662 5.293838 7.977007 2.439349 0.000000 5.154804 2.320715 6.026462 8.120692 2.087333 4.661698 6.704573 2.486846 1.087175 3.391611 4.000535 4.528863 6.977174 7.914106 0.000000 5.781325 3.529181 6.077504 7.986699 2.102711 4.713660 6.371243 3.134503 1.094783 2.739781 4.395125 5.530821 6.826796 7.459077 1.780756 0.000000 5.364196 3.543343 6.435725 8.530799 2.102946 5.176324 7.296236 3.167021 1.094252 2.751775 4.447090 4.638227 7.450312 8.550349 1.781332 1.778153 0.000000 4.769537 4.215515 4.483204 6.148425 2.112180 3.448522 4.860064 3.136561 2.827740 1.094927 3.476185 5.202121 5.125605 5.985157 3.778340 2.652178 3.244699 0.000000 3.223183 3.855371 3.461180 5.322808 2.110398 2.704626 4.649862 2.639201 3.401128 1.086743 2.397462 3.828777 4.435367 5.978862 4.188435 3.761889 3.686145 1.772090 0.000000 4.493970 4.293558 5.187542 7.072102 2.091177 4.243295 6.186175 3.259025 2.663323 1.093786 3.733811 4.417186 6.142908 7.449329 3.665765 2.984272 2.484488 1.777574 1.770179 0.000000 2.363146 4.182806 5.145044 7.067530 4.653112 4.898239 7.313564 4.009932 5.546179 5.098473 3.712082 1.090172 6.528064 8.741603 5.539404 6.561631 5.539982 6.141810 4.652645 5.223764 0.000000 2.440745 2.578925 4.840362 6.942253 3.689452 4.208445 6.690384 2.797207 4.407666 4.593223 2.980439 1.087982 6.177683 8.103420 4.144484 5.422816 4.621042 5.548874 4.414012 4.913399 1.784796 0.000000 2.451379 3.247419 4.890466 7.024236 3.089100 4.244616 6.798840 2.826860 3.897274 3.544781 3.000827 1.090070 6.264089 8.252409 4.056906 4.910088 3.808325 4.622221 3.347629 3.565685 1.775923 1.789655 0.000000 4.751518 4.608122 2.446858 3.147051 4.481931 2.108967 1.008673 4.014758 5.529615 4.499166 3.347189 6.111464 2.024069 2.155031 5.782439 5.451062 6.460120 4.200194 4.186801 5.581815 6.988949 6.177534 6.305543 0.000000 6.784209 6.961532 4.143334 3.196547 7.177844 4.516176 2.121211 6.569848 8.186600 7.176747 5.735470 8.340518 2.932079 1.094781 8.334819 8.050296 9.151255 6.817906 6.758838 8.244414 9.081530 8.359876 8.726306 2.713776 0.000000 6.746290 7.488232 3.965434 2.576326 7.219688 4.576484 2.086052 6.825713 8.348285 6.862615 5.828656 8.423471 2.605566 1.089747 8.710646 8.192702 9.197768 6.444774 6.314121 7.847298 9.109310 8.664760 8.695701 2.972728 1.771360 0.000000 7.012991 6.920685 4.393288 3.831920 6.626258 4.449489 2.083297 6.349338 7.525630 6.417620 5.714252 8.474464 3.295849 1.090811 7.839799 7.195841 8.455661 5.828148 6.141332 7.437358 9.314914 8.572455 8.640612 2.398724 1.780458 1.776557 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8616,2.106,.1857;2.109,-.4127,-1.7562;-1.6019,.8121,.1944;-3.7915,1.0956,.4635;2.1732,-1.3447,.3327;-.6092,-.1323,-.1551;-3.0504,-.9499,-.2477;1.6844,-.5013,-.6142;3.2175,-2.2968,-.0316;1.6747,-1.436,1.7014;.5478,.4108,-.1805;2.6702,2.2033,-.1023;-2.9124,.3347,.1454;-4.3693,-1.5342,-.4333;3.4955,-2.143,-1.0713;2.853,-3.3208,.0997;4.095,-2.1534,.6061;1.1034,-2.3589,1.8454;1.0356,-.5908,1.9424;2.5227,-1.4391,2.3922;2.9333,3.2403,.107;2.9087,1.9592,-1.1354;3.2169,1.5522,.5799;-2.2198,-1.4349,-.5514;-4.7885,-1.2909,-1.4149;-5.0439,-1.152,.3324;-4.2952,-2.6181,-.3354; 0.8898396 0.3500932 0.2846067 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= 671 RedAO= T EigKep= 3.53D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 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= 748 748 748 748 748 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.90863461852 -1062.95825748856 -0.049622870042 -1062.95805604788 0.000201440680 -1062.95863441608 -0.000578368194 -1062.95867949654 -0.000045080459 -1062.95868414888 -0.000004652342 -1062.95868536892 -0.000001220038 -1062.95868545143 -0.000000082512 -1062.95868546446 -0.000000013030 -1062.95868546492 -0.000000000457 -1062.95868546509 -0.000000000176 -1062.95868546511 -0.000000000015 -1062.95868547 12 1.059533702154e+03 -4.601460404522e+03 1.428704702459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245567607 LenY= 4244996827 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. PT9103.500S 2023-10-16T14:14:45.000 -88.88132 -19.19555 -19.11182 -19.09371 -14.38363 -14.37454 -14.34298 -10.31595 -10.30072 -10.26227 -10.22556 -10.21804 -10.21140 -10.20645 -7.96553 -5.92909 -5.92542 -5.92046 -1.12970 -1.06511 -1.03883 -0.96435 -0.93411 -0.90453 -0.80796 -0.75146 -0.73541 -0.71552 -0.68866 -0.64591 -0.59175 -0.57174 -0.54914 -0.52780 -0.50589 -0.49902 -0.48440 -0.48259 -0.45220 -0.45027 -0.44186 -0.43984 -0.43137 -0.42910 -0.42812 -0.41623 -0.40964 -0.40453 -0.39981 -0.38454 -0.35965 -0.31878 -0.31182 -0.28842 -0.27694 -0.27306 -0.26776 -0.25072 -0.04288 -0.02381 -0.01617 -0.00373 0.00501 0.01360 0.02208 0.02672 0.02954 0.03697 0.04195 0.04382 0.04485 0.04750 0.04888 0.05512 0.05808 0.06894 0.07249 0.07704 0.07833 0.08066 0.08893 0.09454 0.09944 0.10637 0.10834 0.11373 0.11716 0.11838 0.12567 0.13114 0.13501 0.14281 0.14478 0.14902 0.15267 0.16021 0.16061 0.16771 0.17366 0.17912 0.18183 0.18299 0.18943 0.19038 0.19588 0.19963 0.20412 0.21315 0.21638 0.21932 0.22761 0.22980 0.23500 0.24004 0.24379 0.24522 0.24907 0.26006 0.26314 0.26646 0.27143 0.27638 0.28058 0.28561 0.28917 0.29492 0.30289 0.30488 0.30833 0.31184 0.31699 0.31866 0.32288 0.32609 0.32933 0.33886 0.34318 0.34945 0.35112 0.36024 0.36310 0.37058 0.37546 0.37799 0.38211 0.39323 0.39609 0.40153 0.41635 0.41973 0.42753 0.43235 0.43799 0.44414 0.45250 0.45846 0.46586 0.46942 0.47310 0.47632 0.48338 0.49060 0.50316 0.50723 0.50999 0.51535 0.52504 0.52958 0.53170 0.53647 0.54799 0.55462 0.56218 0.56890 0.57800 0.58420 0.58973 0.59172 0.59835 0.60294 0.61504 0.62239 0.63110 0.63925 0.64633 0.64824 0.65679 0.66113 0.66397 0.67469 0.67916 0.68044 0.68274 0.68733 0.69307 0.69956 0.70376 0.71756 0.72475 0.72962 0.74143 0.74669 0.74909 0.75644 0.75775 0.76923 0.77899 0.78825 0.79851 0.80694 0.81271 0.82361 0.83184 0.83588 0.85199 0.85444 0.86169 0.86896 0.87731 0.88261 0.88445 0.89410 0.90081 0.90785 0.91560 0.92572 0.93620 0.94777 0.95094 0.96175 0.97868 0.98068 0.99691 1.00357 1.00914 1.01675 1.02404 1.02573 1.03756 1.04312 1.04471 1.05600 1.06473 1.06593 1.06957 1.07409 1.08303 1.09296 1.09663 1.10610 1.11086 1.11905 1.12287 1.12463 1.13163 1.13862 1.14873 1.15773 1.16324 1.16742 1.16829 1.17342 1.17993 1.18853 1.19400 1.20269 1.21213 1.21961 1.22082 1.22941 1.23270 1.23962 1.24414 1.25269 1.25864 1.25936 1.27064 1.27575 1.29790 1.29978 1.30646 1.32763 1.33375 1.33713 1.35108 1.35835 1.36610 1.36902 1.37589 1.38697 1.39951 1.40747 1.41635 1.42924 1.43536 1.44595 1.45590 1.46271 1.47124 1.47567 1.48847 1.49183 1.49953 1.51549 1.52972 1.54986 1.56556 1.56856 1.59043 1.62674 1.63545 1.64042 1.66779 1.68232 1.69404 1.70788 1.72739 1.73825 1.74797 1.75349 1.76395 1.78353 1.79456 1.80935 1.81984 1.83997 1.84872 1.85048 1.85903 1.87039 1.88371 1.89838 1.91243 1.91875 1.92371 1.95128 1.95305 1.97322 1.98226 1.99207 2.00251 2.02151 2.04873 2.05211 2.07182 2.07672 2.08674 2.09563 2.10203 2.11709 2.11839 2.12593 2.12802 2.15800 2.16071 2.17057 2.19020 2.20414 2.22955 2.24211 2.26294 2.28544 2.31941 2.35340 2.37793 2.38483 2.39664 2.42457 2.43356 2.44321 2.46564 2.47749 2.50135 2.50745 2.53480 2.54735 2.58800 2.60458 2.62182 2.65278 2.66439 2.68204 2.70340 2.73525 2.74631 2.75677 2.77042 2.79582 2.81641 2.81897 2.84197 2.84664 2.85525 2.86440 2.88966 2.90346 2.90667 2.91795 2.92041 2.93260 2.95552 2.96154 2.97344 2.97897 2.98505 3.00934 3.01370 3.03222 3.05927 3.06787 3.07952 3.08839 3.11291 3.12605 3.14133 3.16588 3.17244 3.18116 3.18518 3.21125 3.21840 3.22518 3.24825 3.25364 3.26485 3.28248 3.28348 3.29379 3.32004 3.32941 3.34880 3.35056 3.36378 3.37325 3.38107 3.38861 3.40282 3.41569 3.44360 3.47450 3.48706 3.49179 3.49571 3.50137 3.52946 3.53612 3.55156 3.55356 3.57558 3.58775 3.58931 3.61528 3.61920 3.62998 3.65027 3.67308 3.68290 3.69157 3.69409 3.70708 3.73629 3.74216 3.77271 3.79463 3.80866 3.82240 3.84742 3.88369 3.90823 3.92091 3.93804 3.94304 3.98166 3.99151 4.00598 4.01943 4.03731 4.06525 4.08370 4.10735 4.12422 4.13167 4.15598 4.16440 4.18727 4.19437 4.20121 4.21681 4.23401 4.24534 4.25381 4.25815 4.26370 4.27082 4.28472 4.28639 4.31514 4.32506 4.33641 4.35274 4.35662 4.36532 4.38859 4.39475 4.40161 4.41369 4.43805 4.46037 4.46896 4.47948 4.49617 4.51403 4.52510 4.52665 4.54618 4.55095 4.56620 4.62238 4.64775 4.67816 4.68910 4.70515 4.74529 4.77017 4.78610 4.80733 4.82287 4.82537 4.83687 4.84130 4.86386 4.89798 4.91689 4.92807 4.94904 5.02078 5.03464 5.07232 5.10050 5.11537 5.11862 5.14175 5.18496 5.19441 5.20546 5.25672 5.27733 5.34683 5.37272 5.41351 5.42625 5.46410 5.52284 5.52969 5.57751 5.58409 5.60178 5.62207 5.63838 5.65899 5.67950 5.68840 5.71897 5.73260 5.74655 5.75372 5.77522 5.78314 5.79214 5.81173 5.81994 5.83955 5.89257 5.92757 5.93094 5.97561 6.10158 6.14902 6.21493 6.30475 6.32790 6.36494 6.67198 6.73367 6.78423 6.85291 6.97413 7.09217 7.15636 7.17479 7.21436 7.23195 7.26571 7.28862 7.30768 7.33050 7.33170 7.34453 7.37106 7.37758 7.39694 7.41828 7.48549 7.59116 7.66409 7.70251 7.76584 7.77389 7.84156 7.85531 7.90713 7.93194 7.93384 7.93705 7.94759 8.01187 8.02942 8.04031 8.10914 8.16513 8.23276 8.32994 8.39415 8.59981 10.28755 10.35909 10.44890 10.51253 10.57731 10.60801 10.62858 10.76762 10.82058 11.02718 11.16191 11.21129 11.23068 11.30727 11.38916 14.37360 14.39391 14.41310 14.43976 14.46064 14.46221 14.49057 14.68313 14.71920 14.77080 14.84098 15.00875 15.08961 15.12083 15.19619 17.46940 17.94630 17.97492 24.15922 24.35398 24.35731 24.37328 24.88677 25.15857 25.17822 36.10279 36.12983 36.23409 50.22835 50.47159 50.51139 189.54710 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 O O O N N N C C C C C C C H H H H H H H H H H H H H -0.246224 -0.760832 -0.366865 -0.747025 -0.597146 -0.563168 -0.724751 0.900991 -0.169765 -0.221148 0.588365 -0.511824 1.245835 -0.063764 0.184500 0.143338 0.146598 0.151301 0.188323 0.148673 0.169332 0.228978 0.195699 0.250170 0.140109 0.157027 0.133275 -0.00000 4.4305 -4.0724 1.9480 6.3253 -88.9453 -83.7896 -95.2439 13.0279 11.8359 -3.1407 0.3810 5.5366 -5.9176 13.0279 11.8359 -3.1407 42.3563 -8.8854 12.2538 25.8520 -51.3793 -4.6541 -11.1428 -2.4435 -2.8705 -3.1979 -3513.4808 -1218.5082 -427.4056 177.2456 91.1583 36.7379 5.8382 21.0897 -9.1896 -740.2566 -667.6199 -287.8378 -15.7909 7.2224 -3.4388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 VALENTIN 2023-10-16T00:00:00.000 0 Single Point Oxamyl/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9586855 RMSD=2.899e-09 Dipole=-1.9260413,-1.5666698,-0.1697292 Quadrupole=-1.687121,5.742455,-4.055334,-4.95366,11.6838787,-2.7765496 PG=C01 [X(C7H13N3O3S1)] 0 -0.6677510066 1.9458711024 -0.9482936904 0 -2.1760869356 0.493981403 1.7513727966 0 1.6287535471 0.4758270608 -0.3930484458 0 3.8332297534 0.3909879606 -0.6767842328 0 -2.3723491743 -1.1387809687 0.1601878497 0 0.5374044658 -0.1515798947 0.2509375248 0 2.868186526 -1.1426720867 0.7216725656 0 -1.7780151731 -0.0626026736 0.7394193405 0 -3.515705788 -1.7619574107 0.8190349889 0 -1.9038942592 -1.7910307766 -1.0585903789 0 -0.5484484351 0.4873552746 0.0341086361 0 -2.4493028055 2.3456509402 -0.7765837726 0 2.8755249992 -0.0918969882 -0.1266466947 0 4.1124407619 -1.758710042 1.1548350967 0 -3.7619102801 -1.2000286487 1.7165701283 0 -3.2741032797 -2.7944518488 1.0913098671 0 -4.3781262106 -1.7704656139 0.1455762515 0 -1.4451689166 -2.7583694558 -0.829041103 0 -1.1738971551 -1.1747121759 -1.5765333864 0 -2.7545451793 -1.9575505392 -1.7256978315 0 -2.5927474165 3.2513175316 -1.3662161804 0 -2.7024045544 2.5343946862 0.2645786989 0 -3.0757808222 1.552083609 -1.1840488206 0 1.990505415 -1.3824853164 1.1570887012 0 4.5684773758 -1.2141815431 1.987940267 0 4.8179044367 -1.7690282477 0.3243153281 0 3.9119634938 -2.7847615475 1.4661169577