Gaussian 16 GINC-BELVIS6 VALENTIN Optimization Thiamethoxam/ CONF21 water EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 75 75 472 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H10ClN5O3S)] C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 281.63529999999986 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4886,-1.8162,1.8299;-1.9757,.2702,.3704;1.8937,3.3116,-.2636;1.1704,-1.3151,1.0538;1.7815,-2.7306,-.4384;.8124,1.3829,-1.0279;2.589,1.2003,.4122;1.9148,-.6296,-.917;-2.0525,-2.1808,-.3572;1.6257,-1.572,-.0665;.6978,2.8199,-.7799;1.7594,.6425,-.4561;-.2502,.7644,-1.816;2.3066,2.5597,.8433;-1.0824,-.192,-1.0327;3.6711,.4839,1.0588;-1.2544,-1.5201,-1.2481;-2.4755,-1.3646,.5379;.5148,3.3233,-1.7287;-.1469,3.0095,-.1069;.1671,.2419,-2.6761;-.8608,1.5767,-2.2128;1.5469,2.556,1.6327;3.2218,3,1.23;4.0277,-.3251,.4275;3.365,.0822,2.0238;4.4971,1.1738,1.2153;-.8088,-2.0637,-2.0685; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5096995/Gau-6237.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5096995/" chk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF21/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Thiamethoxam/ CONF21 water 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7029 1.7264 1.7176 1.3924 1.4003 1.2362 1.2267 1.4627 1.3312 1.4604 1.3241 1.4539 1.4499 1.302 1.3619 1.3665 1.283 1.0896 1.0965 1.4903 1.0895 1.0908 1.0955 1.0868 1.3564 1.0864 1.0892 1.0875 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.5662 110.8972 121.9618 116.7777 120.9225 117.8172 123.4968 118.342 115.45 109.8626 121.1827 121.5552 117.2187 110.0302 107.6964 111.9044 108.6269 109.5308 108.975 119.5413 117.0874 122.9524 113.2327 110.5166 106.7525 108.723 110.8839 106.5211 108.9631 111.5273 108.1798 110.1951 108.7061 109.2043 122.9771 109.0017 128.0069 110.7174 111.5661 108.5203 109.4142 107.865 108.6582 116.3558 119.5213 124.122 119.9688 123.8254 116.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -178.1297 0.5916 179.5817 -1.0159 -52.136 -170.3768 69.8771 63.8614 -58.0051 -178.119 177.6388 18.6535 136.319 -104.7575 -167.9668 -50.3013 68.6222 3.2064 -169.5856 -169.9027 17.3053 -112.9511 124.7987 9.3484 60.502 -61.7483 -177.1985 8.4899 -179.1604 -178.3675 -6.0177 -41.2904 81.3801 -158.9779 145.2053 -92.1241 27.5178 28.6652 -93.4493 146.8681 -158.2259 79.6596 -40.0231 3.8937 -178.4768 -114.1984 73.2763 -0.6025 179.7367 -179.5256 1.0976 59.5866 -118.8789 -177.169 4.3655 -60.3814 121.1531 -0.1343 179.5091 178.5043 -1.8523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 472 A 759 490 1716.4260510250 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 472 RedAO= T EigKep= 4.23D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00490 0.00756 0.01035 0.01114 0.01394 0.01519 0.01819 0.02306 0.02396 0.02532 0.02656 0.02824 0.03032 0.03740 0.04727 0.05812 0.06325 0.06512 0.06829 0.07568 0.07794 0.07817 0.07903 0.08187 0.10376 0.11173 0.11483 0.11693 0.12300 0.13567 0.15819 0.15932 0.16053 0.16099 0.18957 0.21093 0.22268 0.23442 0.23911 0.24315 0.24650 0.24986 0.25138 0.25806 0.27453 0.30908 0.31641 0.32801 0.33880 0.34112 0.34243 0.34562 0.34801 0.34840 0.34869 0.35038 0.35117 0.35165 0.35215 0.35467 0.35878 0.36053 0.37248 0.37942 0.40750 0.43456 0.44518 0.45997 0.48711 0.51614 0.51991 0.60766 0.64080 0.66759 0.69934 0.89183 0.91598 -4.29952393e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.27427 3.31079 3.29395 2.66002 2.67298 2.37885 2.36829 2.79223 2.53205 2.79323 2.51769 2.77522 2.76682 2.48603 2.60898 2.60953 2.43884 2.05775 2.07029 2.83157 2.05967 2.06101 2.06894 2.05366 2.57193 2.05594 2.06269 2.05917 2.04205 1.53804 1.93270 2.11780 2.03946 2.11675 2.05747 2.15428 2.06355 2.01377 1.91887 2.10533 2.13157 2.04557 1.92050 1.87257 1.94102 1.89553 1.91045 1.92301 2.09841 2.03927 2.13744 1.98499 1.91497 1.85649 1.89122 1.93816 1.87505 1.90065 1.93354 1.88173 1.91990 1.89839 1.92873 2.15481 1.90407 2.22416 1.92259 1.92881 1.89178 1.91116 1.89664 1.91248 2.03511 2.08260 2.16543 2.10115 2.15341 2.02862 -3.11945 0.00529 3.13279 -0.01103 -0.92814 -2.98732 1.19177 1.10896 -1.00478 -3.11725 3.10171 0.35423 2.39917 -1.78383 -2.93068 -0.88574 1.21444 0.03881 -2.96995 -2.95312 0.32130 -1.93715 2.22479 0.20176 1.06122 -1.06003 -3.08306 0.14256 -3.13956 -3.13617 -0.13510 -0.70464 1.41743 -2.75106 2.56681 -1.59431 0.52039 0.49681 -1.61734 2.56984 -2.78237 1.38667 -0.70934 0.10758 -3.07453 -2.05418 1.22346 -0.00866 3.12315 -3.13083 0.01306 1.11667 -2.00486 -3.03210 0.12955 -0.97662 2.18503 0.00059 -3.13071 3.12448 -0.00682 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -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 0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00008 0.00013 0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00006 0.00006 0.00007 0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00007 0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00000 0.00003 -0.00003 0.00006 0.00006 -0.00012 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00006 0.00003 0.00003 0.00013 0.00002 0.00014 -0.00010 -0.00012 -0.00010 -0.00007 -0.00003 -0.00005 0.00001 0.00005 0.00010 0.00008 0.00006 0.00069 0.00067 0.00064 0.00005 0.00009 -0.00056 -0.00053 -0.00031 -0.00025 -0.00026 0.00026 0.00032 0.00031 -0.00020 -0.00023 -0.00044 -0.00047 0.00021 0.00022 0.00018 0.00043 0.00045 0.00040 0.00005 0.00003 0.00006 -0.00019 -0.00021 -0.00018 -0.00040 -0.00034 0.00069 0.00071 -0.00013 0.00003 -0.00010 0.00014 -0.00003 0.00010 -0.00008 0.00004 -0.00007 0.00006 0.00005 -0.00011 -0.00006 -0.00022 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00002 -0.00000 0.00001 -0.00011 0.00001 0.00008 -0.00006 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00008 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00006 -0.00009 0.00008 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00005 -0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00008 -0.00014 -0.00025 0.00028 0.00013 0.00009 0.00005 0.00002 0.00000 0.00000 0.00002 -0.00027 -0.00022 -0.00024 -0.00001 0.00004 0.00002 0.00025 0.00014 -0.00001 -0.00013 0.00000 -0.00016 -0.00015 0.00026 0.00010 0.00011 -0.00009 0.00003 -0.00011 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00012 0.00011 0.00010 0.00009 0.00008 0.00007 0.00006 0.00008 0.00016 0.00004 0.00021 0.00011 0.00022 -0.00033 -0.00008 -0.00000 0.00007 0.00014 0.00008 0.00016 -0.00000 0.00010 -0.00007 0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 -0.00012 0.00010 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00004 0.00002 0.00012 -0.00000 0.00001 -0.00004 -0.00014 0.00000 0.00001 -0.00004 0.00003 -0.00000 0.00002 0.00004 0.00000 -0.00005 -0.00002 0.00006 0.00008 -0.00013 0.00000 0.00004 -0.00007 0.00006 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00006 -0.00004 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00001 0.00005 -0.00012 -0.00011 0.00018 0.00001 -0.00000 -0.00002 -0.00001 -0.00005 0.00001 0.00007 -0.00016 -0.00014 -0.00019 0.00069 0.00071 0.00066 0.00030 0.00023 -0.00058 -0.00065 -0.00031 -0.00041 -0.00041 0.00052 0.00042 0.00042 -0.00029 -0.00019 -0.00056 -0.00046 0.00016 0.00019 0.00014 0.00041 0.00044 0.00039 0.00016 0.00014 0.00015 -0.00010 -0.00012 -0.00012 -0.00033 -0.00026 0.00085 0.00075 0.00008 0.00014 0.00012 -0.00018 -0.00011 0.00010 -0.00002 0.00019 0.00001 0.00022 0.00005 -0.00001 -0.00013 -0.00019 3.27428 3.31079 3.29396 2.66001 2.67297 2.37889 2.36832 2.79225 2.53199 2.79323 2.51768 2.77520 2.76681 2.48590 2.60908 2.60957 2.43883 2.05776 2.07030 2.83156 2.05969 2.06100 2.06896 2.05367 2.57194 2.05594 2.06270 2.05918 2.04204 1.53804 1.93273 2.11777 2.03949 2.11687 2.05747 2.15429 2.06352 2.01363 1.91887 2.10534 2.13153 2.04560 1.92049 1.87258 1.94106 1.89553 1.91040 1.92299 2.09847 2.03935 2.13731 1.98499 1.91501 1.85641 1.89128 1.93813 1.87507 1.90065 1.93356 1.88174 1.91993 1.89841 1.92867 2.15477 1.90408 2.22419 1.92260 1.92880 1.89177 1.91117 1.89663 1.91247 2.03509 2.08257 2.16547 2.10111 2.15345 2.02862 -3.11940 0.00517 3.13267 -0.01085 -0.92813 -2.98733 1.19175 1.10894 -1.00483 -3.11724 3.10179 0.35407 2.39903 -1.78402 -2.93000 -0.88503 1.21510 0.03911 -2.96972 -2.95370 0.32065 -1.93746 2.22437 0.20135 1.06175 -1.05961 -3.08264 0.14227 -3.13975 -3.13673 -0.13556 -0.70448 1.41762 -2.75092 2.56722 -1.59387 0.52078 0.49698 -1.61719 2.56999 -2.78247 1.38655 -0.70945 0.10725 -3.07479 -2.05333 1.22422 -0.00858 3.12329 -3.13071 0.01288 1.11656 -2.00477 -3.03212 0.12974 -0.97660 2.18525 0.00064 -3.13072 3.12435 -0.00701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001481 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.074494e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7327 1.752 1.7431 1.4076 1.4145 1.2588 1.2532 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3806 1.3809 1.2906 1.0889 1.0956 1.4984 1.0899 1.0906 1.0948 1.0868 1.361 1.088 1.0915 1.0897 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1231 110.7358 121.3412 116.8527 121.2809 117.8845 123.4313 118.2329 115.3804 109.9429 120.6267 122.1298 117.2023 110.0364 107.2902 111.212 108.6056 109.4607 110.1802 120.2301 116.8415 122.466 113.7314 109.7198 106.3689 108.3589 111.0486 107.4326 108.8995 110.7839 107.8152 110.0023 108.7699 110.5081 123.4616 109.0951 127.4352 110.1561 110.5124 108.3908 109.5013 108.6694 109.5768 116.6031 119.3241 124.0702 120.3872 123.3815 116.2311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 -178.7313 0.3031 179.4954 -0.6319 -53.1787 -171.1611 68.2836 63.5385 -57.5698 -178.6052 177.7151 20.2958 137.4622 -102.2061 -167.9157 -50.7492 69.5825 2.2239 -170.1654 -169.2014 18.4094 -110.9903 127.4709 11.5598 60.8036 -60.7352 -176.6463 8.168 -179.8835 -179.6893 -7.7408 -40.3729 81.2125 -157.6243 147.0674 -91.3472 29.816 28.4652 -92.6665 147.2409 -159.4178 79.4505 -40.6421 6.1642 -176.1577 -117.6957 70.0993 -0.4963 178.9435 -179.3833 0.7482 63.9807 -114.8702 -173.7263 7.4227 -55.9561 125.193 0.0341 -179.3763 179.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0344994045 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4886,-1.8163,1.8299;-1.9757,.2702,.3704;1.8937,3.3116,-.2636;1.1704,-1.3151,1.0538;1.7815,-2.7306,-.4384;.8124,1.3829,-1.0279;2.589,1.2003,.4122;1.9148,-.6296,-.917;-2.0525,-2.1808,-.3572;1.6257,-1.572,-.0665;.6978,2.8199,-.7798;1.7594,.6425,-.4561;-.2502,.7644,-1.816;2.3066,2.5597,.8433;-1.0824,-.192,-1.0327;3.6711,.4839,1.0588;-1.2544,-1.5201,-1.2481;-2.4755,-1.3646,.5379;.5148,3.3233,-1.7287;-.1469,3.0095,-.1069;.1671,.2419,-2.6761;-.8608,1.5767,-2.2128;1.5469,2.5561,1.6327;3.2218,3,1.23;4.0277,-.3251,.4275;3.365,.0822,2.0238;4.4971,1.1738,1.2153;-.8088,-2.0637,-2.0685; 0.000000 2.961805 0.000000 7.723164 4.962311 0.000000 4.749712 3.588559 4.864672 0.000000 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7.730095 5.849414 3.635053 3.023717 3.978717 3.684901 1.464140 2.885127 6.495264 3.066014 4.241371 2.463359 4.914918 2.516899 5.285992 0.000000 3.860715 2.545962 5.869972 3.404720 3.486596 3.571919 4.989489 3.308641 1.380903 3.168562 4.792825 3.789132 2.564531 5.820838 1.361007 5.780762 0.000000 1.732667 1.743085 6.539734 3.890945 4.816790 4.635065 5.788571 4.797865 1.290581 4.339752 5.470727 4.890419 3.912554 6.307276 2.430593 6.547506 2.188201 0.000000 7.498897 4.488685 2.019471 5.529197 6.415014 2.096588 3.684969 4.309889 6.262868 5.351847 1.088916 3.236549 2.700982 3.245178 3.943562 5.125248 5.202698 6.045453 0.000000 6.262360 3.368148 2.073060 4.722186 6.142680 2.112370 3.314356 4.277735 5.556439 4.954807 1.095551 3.053786 2.856034 2.665604 3.478037 4.723398 4.806311 5.037017 1.791383 0.000000 6.211767 3.754392 4.310441 4.228434 4.135239 2.111865 4.062145 2.630451 4.033318 3.541142 3.279156 2.770391 1.089932 4.766727 2.112331 5.155204 2.672910 4.483941 3.293565 3.826196 0.000000 5.957763 3.108708 3.827551 4.920530 5.475063 2.069529 4.384042 3.801841 4.393604 4.631497 2.479228 3.309860 1.090637 4.555829 2.146760 5.736950 3.294884 4.369211 2.294261 2.696413 1.757749 0.000000 6.845325 4.526056 2.073272 3.979935 5.743605 3.026195 2.110771 4.131747 6.319123 4.502940 2.575220 2.856059 4.322723 1.094835 4.691907 3.035551 5.732105 5.831603 3.598550 2.446671 5.111573 4.681604 0.000000 8.470980 6.085202 2.030364 4.807544 6.165112 3.705312 2.089219 4.443413 7.616291 5.027895 3.250904 3.262937 5.177263 1.086752 5.873546 2.593080 6.840378 7.332293 4.037861 3.624356 5.708384 5.566661 1.792588 0.000000 7.936753 6.171196 4.316017 2.995686 3.312803 3.942708 2.103599 2.517491 6.410571 2.662982 4.770870 2.627415 4.983357 3.407537 5.350269 1.087957 5.635006 6.674617 5.553379 5.366411 5.001472 5.901554 3.998442 3.544606 0.000000 7.263247 5.723266 4.243244 2.687726 4.022444 4.193601 2.110726 3.364213 6.327906 3.132619 4.745581 3.007799 5.332445 2.948444 5.419931 1.091530 5.834963 6.277851 5.733026 5.005791 5.687020 6.180138 3.088417 3.059810 1.779875 0.000000 8.724667 6.749560 3.728918 4.103446 4.983928 4.358169 2.082736 3.818482 7.554667 4.128325 4.642918 3.271174 5.700029 2.641248 6.223078 1.089668 6.803340 7.562671 5.456168 5.176330 5.933910 6.423973 3.298185 2.259010 1.769183 1.782101 0.000000 4.777839 3.599318 6.265477 3.722620 3.133850 3.914136 5.253311 3.198100 2.129838 3.132777 5.263302 3.997074 2.892253 6.251457 2.160521 5.932220 1.080604 3.188897 5.581254 5.472840 2.567754 3.683506 6.328178 7.216675 5.594304 6.099434 6.942527 0.000000 C8H10ClN5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3214,-.2508,-1.2788;-1.7563,-1.4098,-.1956;3.2734,-2.0107,-.2396;.2324,1.7981,-.9452;.2686,3.2244,.7062;1.4544,-.9571,.8425;2.7384,.2312,-.6764;1.3976,1.3582,.9325;-2.8939,.7061,.7645;.6308,2.1367,.2;2.0376,-2.2387,.3946;1.842,.2093,.309;.3007,-1.0342,1.7633;3.138,-1.0512,-1.27;-.9915,-.5883,1.1497;3.216,1.4643,-1.305;-1.7445,.4903,1.4989;-3.0099,-.1996,-.1476;2.2321,-2.8567,1.2698;1.335,-2.7446,-.2767;.4917,-.4217,2.6444;.2399,-2.0718,2.0937;2.3923,-1.3724,-2.0045;4.1096,-.9305,-1.7417;3.167,2.2892,-.5973;2.6154,1.7027,-2.1847;4.2548,1.3194,-1.6005;-1.4895,1.1742,2.2958; 0.5691872 0.2475536 0.2123175 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= 482 482 482 482 482 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 472 RedAO= T EigKep= 4.53D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 3.48083667e+00 -4.59620249e+00 -4.22357468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009443364 -0.005323730 0.012023433 -0.001542697 0.014371505 0.007328483 0.005200878 0.011729494 -0.003507310 -0.010509161 0.004705157 0.027673801 0.004643574 -0.032824601 -0.009056453 -0.001513337 0.000879855 -0.003487401 0.003323625 -0.001294718 0.002523216 0.006008945 0.002006564 -0.015674917 -0.001184807 -0.013257716 -0.002836143 0.003401912 0.011522446 -0.005312020 -0.010822122 0.003906003 -0.004350219 0.000164862 0.005292427 0.000628963 -0.005099041 -0.000333549 -0.007622752 0.004409525 0.001530193 0.012561148 0.002572482 0.001310155 -0.005771403 0.006947010 -0.003312830 0.002828875 0.004813143 -0.002206253 -0.009581308 -0.001503449 0.001534607 0.001440207 0.000883948 0.000420948 -0.000407906 0.000392046 -0.000051264 0.001366115 0.000912357 -0.000826083 -0.000073880 -0.000323373 0.000610589 0.000426930 -0.001614556 0.000069907 -0.000926120 0.000560427 0.000633869 -0.000653068 -0.000943510 -0.001573617 -0.001091658 -0.002056853 -0.000966795 0.001309546 0.001301713 0.001495268 0.000160827 0.001019822 -0.000047832 0.000081013 0.032824601 0.007040976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87655521388 -1668.87655752935 -0.000002315463 -1668.87655748292 0.000000046427 -1668.87655757111 -0.000000088185 -1668.87655757289 -0.000000001779 -1668.87655757326 -0.000000000379 -1668.87655757336 -0.000000000097 -1668.87655757334 0.000000000023 -1668.87655757 8 1.664141830507e+03 -7.315840450169e+03 2.291945782392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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) PT58681.800S 2023-05-19T15:36:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.571681 0.153332 -0.159683 -0.227941 -0.201999 -0.027981 -0.101419 -0.137844 0.013661 -0.039581 -0.118177 -0.118709 -0.708246 -0.093525 0.839289 -0.229925 -0.922249 -0.644143 0.222720 0.219185 0.238434 0.241135 0.219926 0.213766 0.196855 0.213771 0.189283 0.198382 -0.00000 -101.58409 -88.90700 -19.16923 -19.14249 -19.14057 -14.56655 -14.38398 -14.38232 -14.34864 -14.34107 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99308 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22928 -1.10555 -1.03984 -1.02553 -1.00188 -0.96392 -0.94440 -0.88531 -0.83625 -0.78000 -0.76671 -0.74620 -0.72425 -0.69521 -0.64820 -0.60673 -0.58529 -0.57627 -0.56941 -0.55778 -0.54010 -0.53114 -0.52205 -0.51475 -0.50591 -0.48746 -0.47593 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39781 -0.38686 -0.37539 -0.35992 -0.34512 -0.34072 -0.32426 -0.31551 -0.31376 -0.31008 -0.30531 -0.28495 -0.27842 -0.26820 -0.25703 -0.06255 -0.05507 -0.02433 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05775 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09364 0.09740 0.10045 0.10660 0.11061 0.11699 0.11945 0.12580 0.12813 0.13084 0.13407 0.13916 0.14318 0.14578 0.14937 0.15240 0.15486 0.15871 0.16713 0.16943 0.17291 0.17406 0.17587 0.18100 0.18287 0.19034 0.19450 0.19782 0.20149 0.20589 0.21035 0.21397 0.21550 0.22172 0.22400 0.22638 0.23081 0.23547 0.23756 0.24240 0.24334 0.25068 0.25444 0.25774 0.26156 0.26362 0.26944 0.27381 0.27945 0.28266 0.28413 0.29357 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31609 0.32145 0.32317 0.33008 0.33588 0.34481 0.34635 0.35148 0.35889 0.36231 0.36549 0.36667 0.38146 0.38366 0.38524 0.38721 0.39533 0.40041 0.40512 0.41420 0.42284 0.42864 0.43838 0.45475 0.46445 0.46701 0.47803 0.48348 0.48828 0.50152 0.50837 0.51222 0.51884 0.53487 0.54550 0.55898 0.56447 0.56858 0.58418 0.59491 0.60529 0.62225 0.62777 0.64274 0.65047 0.66159 0.66951 0.67533 0.68339 0.68465 0.69162 0.69589 0.69886 0.71103 0.71783 0.72709 0.72972 0.73460 0.74692 0.75226 0.76452 0.77263 0.78407 0.79061 0.80326 0.81301 0.83532 0.83739 0.84256 0.84899 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90738 0.91748 0.92194 0.92759 0.93427 0.95229 0.95609 0.96467 0.97118 0.97716 0.99055 1.00307 1.00664 1.01731 1.03920 1.04078 1.05168 1.07488 1.09734 1.11348 1.12432 1.14320 1.14965 1.15992 1.16980 1.17264 1.18573 1.20658 1.21737 1.22566 1.23726 1.24623 1.25134 1.26080 1.26948 1.29172 1.29973 1.31657 1.33529 1.34617 1.35937 1.37916 1.39750 1.42582 1.42616 1.43929 1.45375 1.46714 1.48932 1.49283 1.51227 1.52185 1.53815 1.54454 1.56048 1.56858 1.57823 1.59049 1.60543 1.61964 1.62770 1.63562 1.65142 1.66505 1.67100 1.68324 1.68969 1.71650 1.72888 1.72956 1.73860 1.74735 1.75339 1.76275 1.77762 1.78938 1.79640 1.80829 1.82900 1.83383 1.85044 1.85753 1.86727 1.88289 1.89521 1.91559 1.92604 1.94490 1.94664 1.95685 1.96527 1.99911 2.02313 2.02636 2.06094 2.07541 2.09030 2.11437 2.12859 2.15808 2.17015 2.18107 2.19401 2.21134 2.22559 2.23767 2.25208 2.27320 2.29760 2.30848 2.33105 2.38626 2.39084 2.40977 2.42949 2.43805 2.43943 2.44438 2.46256 2.47088 2.49222 2.50119 2.51447 2.54418 2.55395 2.56549 2.57060 2.57739 2.59790 2.61527 2.63687 2.65461 2.67470 2.69566 2.71208 2.71924 2.74748 2.76771 2.77927 2.80737 2.82149 2.82575 2.83663 2.84490 2.85120 2.87143 2.87601 2.89497 2.90532 2.91061 2.93488 2.95397 2.95791 2.97135 2.98745 3.00989 3.01793 3.05200 3.06290 3.07038 3.10143 3.14881 3.17047 3.18496 3.21484 3.26166 3.27316 3.29200 3.29918 3.33193 3.40428 3.49379 3.50774 3.55299 3.56981 3.62630 3.64240 3.66989 3.69435 3.72655 3.74331 3.77507 3.79032 3.80518 3.82907 3.85481 3.87610 3.89153 3.94739 3.97873 4.01014 4.03698 4.04305 4.07163 4.11341 4.27035 4.40199 4.45661 4.54169 4.80950 4.81420 4.86381 4.92958 5.05243 5.07669 5.09258 5.13245 5.13937 5.15186 5.21530 5.37274 5.67141 5.84517 6.19512 7.99549 9.76194 17.30189 17.45679 17.50762 23.67442 23.71845 23.78265 23.84368 23.85204 23.90713 23.94902 24.12050 25.82243 25.94495 26.53239 35.36179 35.46832 35.58186 35.61413 35.65428 49.89138 49.91775 49.98798 189.17240 215.75272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.594058 0.181106 -0.172785 -0.239049 -0.206899 0.003018 -0.111322 -0.122908 0.033418 -0.047035 -0.123610 -0.143779 -0.729315 -0.091258 0.882346 -0.245118 -1.000942 -0.644123 0.224644 0.223917 0.241890 0.242246 0.223315 0.216939 0.198975 0.216182 0.191416 0.204671 -0.00000 3.27572177e+00 -4.88644939e+00 -3.89263047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3261 -12.4201 -0.9894 14.9854 -114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318 5.2139 -15.3788 10.1649 5.2383 -10.6936 -7.7318 102.9172 -100.1580 -4.0616 17.0603 9.3312 -60.8241 22.5585 -20.3286 -9.5597 -12.3075 -4291.5208 -1810.2143 -778.9671 156.0142 -86.0365 -8.8766 -82.6233 -19.1682 -10.1337 -1021.2328 -783.3533 -401.4566 -28.8114 -5.1123 -29.8054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8765576 6.467E-9 1.228E-5 4.5479387,-10.8926061,6.3446674,5.997143,9.2802432,0.986952 C01 [X(C8H10Cl1N5O3S1)] 0.3483408 5.873636 -0.3719215 0.000003614 -0.000010382 -0.000003985 0.000009566 0.000006808 -0.000003652 -0.000006019 -0.000006543 0.000016624 -0.000005443 0.000001329 0.000018946 0.000011640 -0.000022643 -0.000011221 -0.000009461 -0.000023369 0.000030628 0.000022185 -0.000005964 0.000001725 0.000005586 -0.000011677 0.000014389 0.000014535 -0.000020771 -0.000010215 0.000003614 0.000049467 -0.000043131 0.000012847 0.000004338 -0.000003862 -0.000015267 0.000004281 -0.000010195 0.000002095 0.000003428 0.000011054 -0.000005074 0.000003201 -0.000014268 -0.000007880 0.000009144 -0.000010876 -0.000020287 0.000009607 0.000004526 0.000013158 -0.000005806 -0.000007284 -0.000012723 -0.000003810 -0.000007689 -0.000006269 0.000007409 0.000001632 -0.000012442 -0.000005595 0.000005055 0.000003578 0.000005653 -0.000010470 0.000002141 0.000005109 0.000011904 -0.000003960 -0.000000151 0.000014290 -0.000004262 0.000001606 0.000010490 0.000004540 0.000003140 -0.000002513 0.000000299 -0.000003287 0.000001739 0.000000169 0.000004775 0.000002655 -0.000000480 0.000000706 -0.000006293 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6586,-1.8298,1.7879;-2.1148,.309,.3256;1.8996,3.3413,-.2675;1.2726,-1.3542,1.0788;1.9265,-2.7657,-.4519;.8067,1.3942,-1.0449;2.6091,1.2068,.3988;1.9312,-.6303,-.9508;-2.0741,-2.1932,-.3301;1.7152,-1.5889,-.0761;.6829,2.8402,-.7676;1.7667,.6546,-.4733;-.2805,.7688,-1.827;2.3364,2.5802,.8419;-1.1243,-.1819,-1.0336;3.6863,.467,1.0591;-1.2433,-1.5263,-1.2087;-2.5776,-1.3605,.5177;.4804,3.3575,-1.7042;-.1358,3.0071,-.059;.1401,.2287,-2.6751;-.8817,1.5866,-2.2261;1.5788,2.5752,1.6322;3.2614,3.0209,1.2039;4.0199,-.3533,.427;3.3472,.0729,2.0188;4.5228,1.1469,1.2186;-.7261,-2.085,-1.9755; Gaussian 16 GINC-BELVIS6 VALENTIN Optimization Thiamethoxam/ CONF21 water EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6586,-1.8298,1.7878;-2.1148,.309,.3256;1.8996,3.3413,-.2675;1.2726,-1.3542,1.0788;1.9265,-2.7657,-.4519;.8067,1.3942,-1.0449;2.6091,1.2068,.3988;1.9312,-.6303,-.9508;-2.0741,-2.1932,-.3301;1.7152,-1.5889,-.0761;.6829,2.8402,-.7676;1.7667,.6546,-.4733;-.2805,.7688,-1.827;2.3364,2.5802,.8419;-1.1243,-.1819,-1.0336;3.6863,.467,1.0591;-1.2433,-1.5263,-1.2087;-2.5776,-1.3605,.5177;.4804,3.3575,-1.7042;-.1358,3.0071,-.059;.1401,.2287,-2.6751;-.8817,1.5866,-2.2261;1.5788,2.5752,1.6322;3.2614,3.0209,1.2039;4.0199,-.3533,.427;3.3472,.0729,2.0188;4.5228,1.1469,1.2186;-.7261,-2.085,-1.9755; Optimization Thiamethoxam/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7327 1.752 1.7431 1.4076 1.4145 1.2588 1.2532 1.4776 1.3399 1.4781 1.3323 1.4686 1.4641 1.3155 1.3806 1.3809 1.2906 1.0889 1.0956 1.4984 1.0899 1.0906 1.0948 1.0868 1.361 1.088 1.0915 1.0897 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.1231 110.7358 121.3412 116.8527 121.2809 117.8845 123.4313 118.2329 115.3804 109.9429 120.6267 122.1298 117.2023 110.0364 107.2902 111.212 108.6056 109.4607 110.1802 120.2301 116.8415 122.466 113.7314 109.7198 106.3689 108.3589 111.0486 107.4326 108.8995 110.7839 107.8152 110.0023 108.7699 110.5081 123.4616 109.0951 127.4352 110.1561 110.5124 108.3908 109.5013 108.6694 109.5768 116.6031 119.3241 124.0702 120.3872 123.3815 116.2311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -178.7313 0.3031 179.4954 -0.6319 -53.1787 -171.1611 68.2836 63.5385 -57.5698 -178.6052 177.7151 20.2958 137.4622 -102.2061 -167.9157 -50.7492 69.5825 2.2239 -170.1654 -169.2014 18.4094 -110.9903 127.4709 11.5598 60.8036 -60.7352 -176.6463 8.168 -179.8835 -179.6893 -7.7408 -40.3729 81.2125 -157.6243 147.0674 -91.3472 29.816 28.4652 -92.6665 147.2409 -159.4178 79.4505 -40.6421 6.1642 -176.1577 -117.6957 70.0993 -0.4963 178.9435 -179.3833 0.7482 63.9807 -114.8702 -173.7263 7.4227 -55.9561 125.193 0.0341 -179.3763 179.0197 -0.3907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00176 0.00331 0.00416 0.00481 0.00710 0.01178 0.01220 0.01607 0.02166 0.02362 0.03639 0.03812 0.04364 0.04957 0.05214 0.05543 0.05984 0.06049 0.06073 0.06271 0.06314 0.07377 0.08205 0.08923 0.09050 0.10048 0.11068 0.11413 0.11518 0.12701 0.12935 0.13746 0.14612 0.16560 0.17171 0.17433 0.18258 0.19807 0.20150 0.20437 0.21176 0.21456 0.21567 0.23118 0.23178 0.26299 0.26568 0.26922 0.27656 0.28608 0.29509 0.30216 0.32335 0.32660 0.33034 0.33114 0.33372 0.34057 0.34229 0.34421 0.34654 0.34789 0.35153 0.35776 0.36142 0.36889 0.40588 0.41814 0.43408 0.43789 0.48295 0.49301 0.53418 0.56427 0.60522 0.61750 0.68216 Angle between quadratic step and forces= 75.37 degrees. 1 2 0.00073151 0.00000030 0.00000015 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.27427 3.31079 3.29395 2.66002 2.67298 2.37885 2.36829 2.79223 2.53205 2.79323 2.51769 2.77522 2.76682 2.48603 2.60898 2.60953 2.43884 2.05775 2.07029 2.83157 2.05967 2.06101 2.06894 2.05366 2.57193 2.05594 2.06269 2.05917 2.04205 1.53804 1.93270 2.11780 2.03946 2.11675 2.05747 2.15428 2.06355 2.01377 1.91887 2.10533 2.13157 2.04557 1.92050 1.87257 1.94102 1.89553 1.91045 1.92301 2.09841 2.03927 2.13744 1.98499 1.91497 1.85649 1.89122 1.93816 1.87505 1.90065 1.93354 1.88173 1.91990 1.89839 1.92873 2.15481 1.90407 2.22416 1.92259 1.92881 1.89178 1.91116 1.89664 1.91248 2.03511 2.08260 2.16543 2.10115 2.15341 2.02862 -3.11945 0.00529 3.13279 -0.01103 -0.92814 -2.98732 1.19177 1.10896 -1.00478 -3.11725 3.10171 0.35423 2.39917 -1.78383 -2.93068 -0.88574 1.21444 0.03881 -2.96995 -2.95312 0.32130 -1.93715 2.22479 0.20176 1.06122 -1.06003 -3.08306 0.14256 -3.13956 -3.13617 -0.13510 -0.70464 1.41743 -2.75106 2.56681 -1.59431 0.52039 0.49681 -1.61734 2.56984 -2.78237 1.38667 -0.70934 0.10758 -3.07453 -2.05418 1.22346 -0.00866 3.12315 -3.13083 0.01306 1.11667 -2.00486 -3.03210 0.12955 -0.97662 2.18503 0.00059 -3.13071 3.12448 -0.00682 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 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0.00059 0.00040 0.00041 -0.00009 -0.00002 -0.00108 -0.00101 -0.00010 -0.00004 -0.00009 0.00084 0.00090 0.00085 0.00120 0.00117 0.00114 0.00020 0.00017 0.00014 -0.00027 -0.00017 0.00119 0.00114 0.00006 0.00014 0.00008 -0.00009 0.00022 0.00030 0.00037 0.00045 0.00040 0.00047 -0.00000 -0.00009 -0.00008 -0.00016 0.00000 -0.00003 0.00003 -0.00002 -0.00004 0.00010 0.00006 0.00004 -0.00013 -0.00001 0.00003 -0.00001 -0.00004 -0.00015 0.00007 0.00002 0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00010 0.00004 -0.00003 0.00019 -0.00005 -0.00004 -0.00003 -0.00018 -0.00001 -0.00004 -0.00003 0.00008 0.00004 -0.00003 0.00009 0.00001 -0.00012 0.00001 0.00003 0.00015 -0.00017 0.00002 0.00005 -0.00009 0.00011 -0.00011 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00006 -0.00015 0.00003 0.00012 -0.00000 0.00005 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00009 0.00008 0.00036 0.00034 0.00029 -0.00002 -0.00008 -0.00003 0.00009 -0.00059 -0.00060 -0.00065 0.00096 0.00095 0.00090 0.00045 0.00041 -0.00115 -0.00119 -0.00095 -0.00114 -0.00113 0.00059 0.00040 0.00041 -0.00009 -0.00002 -0.00108 -0.00101 -0.00010 -0.00004 -0.00009 0.00084 0.00090 0.00085 0.00120 0.00117 0.00114 0.00020 0.00017 0.00014 -0.00027 -0.00017 0.00119 0.00114 0.00006 0.00014 0.00008 -0.00009 0.00022 0.00030 0.00037 0.00045 0.00040 0.00047 -0.00000 -0.00009 -0.00008 -0.00016 3.27427 3.31076 3.29398 2.66000 2.67294 2.37894 2.36835 2.79227 2.53193 2.79322 2.51771 2.77520 2.76678 2.48588 2.60905 2.60954 2.43887 2.05777 2.07030 2.83152 2.05970 2.06100 2.06897 2.05367 2.57194 2.05596 2.06270 2.05918 2.04204 1.53803 1.93280 2.11784 2.03944 2.11694 2.05742 2.15424 2.06353 2.01359 1.91885 2.10529 2.13154 2.04565 1.92053 1.87254 1.94111 1.89554 1.91033 1.92302 2.09844 2.03941 2.13727 1.98500 1.91502 1.85640 1.89133 1.93806 1.87506 1.90064 1.93359 1.88172 1.91993 1.89840 1.92867 2.15466 1.90410 2.22428 1.92258 1.92885 1.89175 1.91116 1.89660 1.91248 2.03510 2.08257 2.16547 2.10114 2.15342 2.02862 -3.11942 0.00525 3.13270 -0.01095 -0.92779 -2.98699 1.19207 1.10893 -1.00486 -3.11728 3.10181 0.35363 2.39857 -1.78449 -2.92972 -0.88479 1.21534 0.03927 -2.96953 -2.95427 0.32011 -1.93809 2.22365 0.20063 1.06182 -1.05963 -3.08265 0.14247 -3.13958 -3.13725 -0.13612 -0.70474 1.41738 -2.75115 2.56765 -1.59341 0.52124 0.49802 -1.61617 2.57098 -2.78216 1.38684 -0.70919 0.10732 -3.07470 -2.05298 1.22460 -0.00860 3.12330 -3.13075 0.01297 1.11689 -2.00457 -3.03172 0.13000 -0.97622 2.18550 0.00059 -3.13080 3.12441 -0.00698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.002511 0.000731 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.815449e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.9034756647 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0338895219 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.015949 0.000000 7.864943 5.065692 0.000000 5.004634 3.848121 4.924677 0.000000 6.089790 5.137110 6.109773 2.182359 0.000000 6.193378 3.404597 2.364288 3.504362 4.348541 0.000000 7.101762 4.809016 2.345885 2.967699 4.119497 2.316880 0.000000 6.339205 4.345338 4.030062 2.253182 2.192863 2.317751 2.378211 0.000000 2.669915 2.586996 6.813497 3.726837 4.043141 4.656094 5.832969 4.344016 0.000000 5.693036 4.293312 4.937319 1.258831 1.253245 3.265396 2.973306 1.315548 3.845599 0.000000 6.869344 3.927996 1.407623 4.620559 5.750818 1.477585 2.781829 3.692756 5.755637 4.600095 0.000000 6.381185 3.977934 2.697803 2.586158 3.424066 1.339904 1.332302 1.380612 4.783544 2.278981 2.457264 0.000000 5.588496 2.865246 3.715143 3.919558 4.388001 1.478114 3.673677 2.759958 3.772410 3.550742 2.518160 2.457007 0.000000 7.502200 5.023731 1.414479 4.082481 5.515397 2.703051 1.468581 3.699311 6.603840 4.313871 2.322080 2.400400 4.153567 0.000000 4.135095 1.751994 4.705603 3.403136 4.039968 2.492533 4.232968 3.089346 2.332910 3.310480 3.531210 3.061277 1.498401 4.808556 0.000000 7.730095 5.849414 3.635053 3.023717 3.978717 3.684901 1.464140 2.885127 6.495264 3.066014 4.241371 2.463359 4.914918 2.516899 5.285992 0.000000 3.860715 2.545962 5.869972 3.404720 3.486596 3.571919 4.989489 3.308641 1.380903 3.168562 4.792825 3.789132 2.564531 5.820838 1.361007 5.780762 0.000000 1.732667 1.743085 6.539734 3.890945 4.816790 4.635065 5.788571 4.797865 1.290581 4.339752 5.470727 4.890419 3.912554 6.307276 2.430593 6.547506 2.188201 0.000000 7.498897 4.488685 2.019471 5.529197 6.415014 2.096588 3.684969 4.309889 6.262868 5.351847 1.088916 3.236549 2.700982 3.245178 3.943562 5.125248 5.202698 6.045453 0.000000 6.262360 3.368148 2.073060 4.722186 6.142680 2.112370 3.314356 4.277735 5.556439 4.954807 1.095551 3.053786 2.856034 2.665604 3.478037 4.723398 4.806311 5.037017 1.791383 0.000000 6.211767 3.754392 4.310441 4.228434 4.135239 2.111865 4.062145 2.630451 4.033318 3.541142 3.279156 2.770391 1.089932 4.766727 2.112331 5.155204 2.672910 4.483941 3.293565 3.826196 0.000000 5.957763 3.108708 3.827551 4.920530 5.475063 2.069529 4.384042 3.801841 4.393604 4.631497 2.479228 3.309860 1.090637 4.555829 2.146760 5.736950 3.294884 4.369211 2.294261 2.696413 1.757749 0.000000 6.845325 4.526056 2.073272 3.979935 5.743605 3.026195 2.110771 4.131747 6.319123 4.502940 2.575220 2.856059 4.322723 1.094835 4.691907 3.035551 5.732105 5.831603 3.598550 2.446671 5.111573 4.681604 0.000000 8.470980 6.085202 2.030364 4.807544 6.165112 3.705312 2.089219 4.443413 7.616291 5.027895 3.250904 3.262937 5.177263 1.086752 5.873546 2.593080 6.840378 7.332293 4.037861 3.624356 5.708384 5.566661 1.792588 0.000000 7.936753 6.171196 4.316017 2.995686 3.312803 3.942708 2.103599 2.517491 6.410571 2.662982 4.770870 2.627415 4.983357 3.407537 5.350269 1.087957 5.635006 6.674617 5.553379 5.366411 5.001472 5.901554 3.998442 3.544606 0.000000 7.263247 5.723266 4.243244 2.687726 4.022444 4.193601 2.110726 3.364213 6.327906 3.132619 4.745581 3.007799 5.332445 2.948444 5.419931 1.091530 5.834963 6.277851 5.733026 5.005791 5.687020 6.180138 3.088417 3.059810 1.779875 0.000000 8.724667 6.749560 3.728918 4.103446 4.983928 4.358169 2.082736 3.818482 7.554667 4.128325 4.642918 3.271174 5.700029 2.641248 6.223078 1.089668 6.803340 7.562671 5.456168 5.176330 5.933910 6.423973 3.298185 2.259010 1.769183 1.782101 0.000000 4.777839 3.599318 6.265477 3.722620 3.133850 3.914136 5.253311 3.198100 2.129838 3.132777 5.263302 3.997074 2.892253 6.251457 2.160521 5.932220 1.080604 3.188897 5.581254 5.472840 2.567754 3.683506 6.328178 7.216675 5.594304 6.099434 6.942527 0.000000 C8H10ClN5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3214,-.2508,-1.2788;-1.7563,-1.4098,-.1956;3.2734,-2.0107,-.2396;.2324,1.7981,-.9452;.2686,3.2244,.7062;1.4544,-.9571,.8425;2.7384,.2312,-.6764;1.3976,1.3582,.9325;-2.8939,.7061,.7645;.6308,2.1367,.2;2.0376,-2.2387,.3946;1.842,.2093,.309;.3007,-1.0342,1.7633;3.138,-1.0512,-1.27;-.9915,-.5883,1.1497;3.216,1.4643,-1.305;-1.7445,.4903,1.4989;-3.0099,-.1996,-.1476;2.2321,-2.8567,1.2698;1.335,-2.7446,-.2767;.4917,-.4217,2.6444;.2399,-2.0718,2.0937;2.3923,-1.3724,-2.0045;4.1096,-.9305,-1.7417;3.167,2.2892,-.5973;2.6154,1.7027,-2.1847;4.2548,1.3194,-1.6005;-1.4895,1.1742,2.2958; 0.5691872 0.2475536 0.2123175 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= 472 RedAO= T EigKep= 4.53D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655757339 -1668.87655757 1 1.664141830040e+03 -7.315840448264e+03 2.291945780954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.42D-14 1.15D-09 XBig12= 1.72D+02 6.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.42D-14 1.15D-09 XBig12= 4.70D+01 9.03D-01. 84 vectors produced by pass 2 Test12= 3.42D-14 1.15D-09 XBig12= 5.60D-01 9.85D-02. 84 vectors produced by pass 3 Test12= 3.42D-14 1.15D-09 XBig12= 4.19D-03 7.94D-03. 84 vectors produced by pass 4 Test12= 3.42D-14 1.15D-09 XBig12= 1.61D-05 4.37D-04. 82 vectors produced by pass 5 Test12= 3.42D-14 1.15D-09 XBig12= 3.34D-08 2.43D-05. 41 vectors produced by pass 6 Test12= 3.42D-14 1.15D-09 XBig12= 5.71D-11 7.87D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 8.77D-14 3.53D-08. 1 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 1.61D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 547 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.055 -28.639 251.187 12.356 11.791 229.566 265.480 -36.881 279.597 21.486 20.569 262.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38356.600S 2023-05-19T16:03:11.000 -101.58409 -88.90700 -19.16923 -19.14249 -19.14057 -14.56655 -14.38398 -14.38232 -14.34864 -14.34107 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99308 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22928 -1.10555 -1.03984 -1.02553 -1.00188 -0.96392 -0.94440 -0.88531 -0.83625 -0.78000 -0.76671 -0.74620 -0.72425 -0.69521 -0.64820 -0.60673 -0.58529 -0.57627 -0.56941 -0.55778 -0.54010 -0.53114 -0.52205 -0.51475 -0.50591 -0.48746 -0.47593 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39781 -0.38686 -0.37539 -0.35992 -0.34512 -0.34072 -0.32426 -0.31551 -0.31376 -0.31008 -0.30531 -0.28495 -0.27842 -0.26820 -0.25703 -0.06255 -0.05507 -0.02434 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05775 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09364 0.09740 0.10045 0.10660 0.11061 0.11699 0.11945 0.12580 0.12813 0.13084 0.13407 0.13916 0.14318 0.14578 0.14937 0.15240 0.15486 0.15871 0.16713 0.16943 0.17291 0.17406 0.17587 0.18100 0.18287 0.19034 0.19450 0.19782 0.20149 0.20589 0.21035 0.21397 0.21550 0.22172 0.22400 0.22638 0.23081 0.23547 0.23756 0.24240 0.24334 0.25068 0.25444 0.25774 0.26156 0.26362 0.26944 0.27381 0.27945 0.28266 0.28413 0.29357 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31609 0.32145 0.32317 0.33008 0.33588 0.34481 0.34635 0.35148 0.35889 0.36231 0.36549 0.36667 0.38146 0.38366 0.38524 0.38721 0.39533 0.40041 0.40512 0.41420 0.42284 0.42864 0.43838 0.45475 0.46445 0.46701 0.47803 0.48348 0.48828 0.50152 0.50837 0.51222 0.51884 0.53487 0.54550 0.55898 0.56447 0.56858 0.58418 0.59491 0.60529 0.62225 0.62777 0.64274 0.65047 0.66159 0.66951 0.67533 0.68339 0.68465 0.69162 0.69589 0.69886 0.71103 0.71783 0.72709 0.72972 0.73460 0.74692 0.75226 0.76452 0.77263 0.78407 0.79061 0.80326 0.81301 0.83532 0.83739 0.84256 0.84899 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90738 0.91748 0.92194 0.92759 0.93427 0.95229 0.95609 0.96467 0.97118 0.97716 0.99055 1.00307 1.00664 1.01731 1.03920 1.04078 1.05168 1.07488 1.09734 1.11348 1.12432 1.14320 1.14965 1.15992 1.16980 1.17264 1.18573 1.20658 1.21737 1.22566 1.23726 1.24623 1.25134 1.26080 1.26948 1.29172 1.29973 1.31657 1.33529 1.34617 1.35937 1.37916 1.39750 1.42582 1.42616 1.43929 1.45375 1.46714 1.48932 1.49283 1.51227 1.52185 1.53815 1.54454 1.56048 1.56858 1.57823 1.59049 1.60543 1.61963 1.62770 1.63562 1.65142 1.66505 1.67100 1.68324 1.68969 1.71650 1.72888 1.72956 1.73860 1.74735 1.75339 1.76275 1.77762 1.78938 1.79640 1.80829 1.82900 1.83383 1.85044 1.85753 1.86727 1.88289 1.89521 1.91559 1.92604 1.94490 1.94664 1.95685 1.96527 1.99911 2.02313 2.02636 2.06094 2.07541 2.09030 2.11437 2.12859 2.15808 2.17015 2.18107 2.19401 2.21134 2.22559 2.23767 2.25208 2.27320 2.29760 2.30848 2.33105 2.38626 2.39084 2.40977 2.42949 2.43805 2.43943 2.44438 2.46256 2.47088 2.49222 2.50119 2.51447 2.54418 2.55395 2.56549 2.57060 2.57739 2.59790 2.61527 2.63687 2.65461 2.67470 2.69566 2.71208 2.71924 2.74748 2.76771 2.77927 2.80737 2.82149 2.82575 2.83663 2.84490 2.85120 2.87143 2.87601 2.89497 2.90532 2.91061 2.93488 2.95397 2.95791 2.97135 2.98745 3.00989 3.01793 3.05200 3.06290 3.07038 3.10143 3.14881 3.17047 3.18496 3.21484 3.26166 3.27316 3.29200 3.29918 3.33193 3.40428 3.49379 3.50774 3.55299 3.56981 3.62630 3.64240 3.66989 3.69435 3.72655 3.74331 3.77507 3.79032 3.80518 3.82907 3.85481 3.87610 3.89153 3.94739 3.97873 4.01014 4.03698 4.04305 4.07163 4.11341 4.27035 4.40199 4.45661 4.54169 4.80950 4.81420 4.86381 4.92958 5.05243 5.07669 5.09258 5.13245 5.13937 5.15186 5.21530 5.37274 5.67141 5.84518 6.19512 7.99549 9.76194 17.30189 17.45679 17.50762 23.67442 23.71845 23.78265 23.84368 23.85204 23.90713 23.94902 24.12050 25.82243 25.94495 26.53239 35.36179 35.46832 35.58186 35.61413 35.65428 49.89138 49.91775 49.98798 189.17240 215.75272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.594058 0.181105 -0.172785 -0.239049 -0.206898 0.003018 -0.111322 -0.122908 0.033417 -0.047035 -0.123610 -0.143779 -0.729315 -0.091258 0.882347 -0.245118 -1.000942 -0.644122 0.224644 0.223917 0.241890 0.242246 0.223315 0.216939 0.198975 0.216182 0.191416 0.204671 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N N N N N C C C C C C C C 0.594058 0.181105 -0.172785 -0.239049 -0.206898 0.003018 -0.111322 -0.122908 0.033417 -0.047035 0.324952 -0.143779 -0.245179 0.348995 0.882347 0.361455 -0.796271 -0.644122 0.00000 3.27572099e+00 -4.88644931e+00 -3.89262621e-01 2.50054701e+02 -2.86391254e+01 2.51187247e+02 1.23555869e+01 1.17905059e+01 2.29565783e+02 -11.3232 -0.0026 -0.0019 -0.0016 3.4885 7.6708 24.1567 30.7020 66.1942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7127 30.3949 66.1856 70.4944 87.4963 100.6122 104.9780 135.5575 145.9262 168.4908 191.4863 237.3536 263.1542 287.3369 330.7181 343.7450 374.9995 402.8474 415.3992 447.8250 476.4445 535.0343 557.3509 599.9524 615.0630 636.6663 646.9708 662.3402 691.8726 751.4755 767.9863 779.7049 880.2458 885.1517 920.3255 970.0880 1020.6749 1034.4015 1056.0969 1070.7388 1090.8095 1124.4032 1148.4548 1152.5117 1173.7883 1186.3851 1236.3227 1265.9920 1276.9774 1286.1490 1299.6236 1319.6501 1338.2660 1349.8163 1352.8349 1382.7536 1400.6016 1447.8161 1454.4876 1460.8813 1473.3004 1481.7339 1487.8049 1501.8935 1519.9990 1554.3142 1580.1095 1626.9803 3035.0143 3046.8438 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1668.8765576 4.186E-9 1.228E-5 0.202623 0.2192538 -1668.6573038 -1668.6563596 -1668.7206732 4.5479364,-10.8926034,6.344667,5.9971311,9.2802403,0.9869499 C01 [X(C8H10Cl1N5O3S1)] 0.3483402 5.8736355 -0.3719219 -0.490914 -0.228077 0.4940274 -0.2703099 -0.2071668 0.2751242 0.5358373 0.2457089 -0.5971439 0.1180766 -0.0613031 0.188326 -0.1531806 -0.4506528 0.0427385 0.1399591 -0.0520979 0.0081425 -0.9743921 -0.0752203 -0.2471318 -0.0064703 -0.9691157 0.0362241 -0.3182138 0.0753533 -0.8723086 -0.5852012 0.0003084 0.4917832 0.0768185 -0.8163288 -0.1584165 0.4532403 0.1661982 -1.6947179 -0.531073 0.2604313 0.1434317 0.3236858 -2.2723964 -0.3702025 0.1449714 -0.3865043 -0.744008 -1.4739802 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6586,-1.8298,1.7879;-2.1148,.309,.3256;1.8996,3.3413,-.2675;1.2726,-1.3542,1.0788;1.9265,-2.7657,-.4519;.8067,1.3942,-1.0449;2.6091,1.2068,.3988;1.9312,-.6303,-.9508;-2.0741,-2.1932,-.3301;1.7152,-1.5889,-.0761;.6829,2.8402,-.7676;1.7667,.6546,-.4733;-.2805,.7688,-1.827;2.3364,2.5802,.8419;-1.1243,-.1819,-1.0336;3.6863,.467,1.0591;-1.2433,-1.5263,-1.2087;-2.5776,-1.3605,.5177;.4804,3.3575,-1.7042;-.1358,3.0071,-.059;.1401,.2287,-2.6751;-.8817,1.5866,-2.2261;1.5788,2.5752,1.6322;3.2614,3.0209,1.2039;4.0199,-.3533,.427;3.3472,.0729,2.0188;4.5228,1.1469,1.2186;-.7261,-2.085,-1.9755; Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6586,-1.8298,1.7878;-2.1148,.309,.3256;1.8996,3.3413,-.2675;1.2726,-1.3542,1.0788;1.9265,-2.7657,-.4519;.8067,1.3942,-1.0449;2.6091,1.2068,.3988;1.9312,-.6303,-.9508;-2.0741,-2.1932,-.3301;1.7152,-1.5889,-.0761;.6829,2.8402,-.7676;1.7667,.6546,-.4733;-.2805,.7688,-1.827;2.3364,2.5802,.8419;-1.1243,-.1819,-1.0336;3.6863,.467,1.0591;-1.2433,-1.5263,-1.2087;-2.5776,-1.3605,.5177;.4804,3.3575,-1.7042;-.1358,3.0071,-.059;.1401,.2287,-2.6751;-.8817,1.5866,-2.2261;1.5788,2.5752,1.6322;3.2614,3.0209,1.2039;4.0199,-.3533,.427;3.3472,.0729,2.0188;4.5228,1.1469,1.2186;-.7261,-2.085,-1.9755; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Thiamethoxam/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.9034756647 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0338895219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.015949 0.000000 7.864943 5.065692 0.000000 5.004634 3.848121 4.924677 0.000000 6.089790 5.137110 6.109773 2.182359 0.000000 6.193378 3.404597 2.364288 3.504362 4.348541 0.000000 7.101762 4.809016 2.345885 2.967699 4.119497 2.316880 0.000000 6.339205 4.345338 4.030062 2.253182 2.192863 2.317751 2.378211 0.000000 2.669915 2.586996 6.813497 3.726837 4.043141 4.656094 5.832969 4.344016 0.000000 5.693036 4.293312 4.937319 1.258831 1.253245 3.265396 2.973306 1.315548 3.845599 0.000000 6.869344 3.927996 1.407623 4.620559 5.750818 1.477585 2.781829 3.692756 5.755637 4.600095 0.000000 6.381185 3.977934 2.697803 2.586158 3.424066 1.339904 1.332302 1.380612 4.783544 2.278981 2.457264 0.000000 5.588496 2.865246 3.715143 3.919558 4.388001 1.478114 3.673677 2.759958 3.772410 3.550742 2.518160 2.457007 0.000000 7.502200 5.023731 1.414479 4.082481 5.515397 2.703051 1.468581 3.699311 6.603840 4.313871 2.322080 2.400400 4.153567 0.000000 4.135095 1.751994 4.705603 3.403136 4.039968 2.492533 4.232968 3.089346 2.332910 3.310480 3.531210 3.061277 1.498401 4.808556 0.000000 7.730095 5.849414 3.635053 3.023717 3.978717 3.684901 1.464140 2.885127 6.495264 3.066014 4.241371 2.463359 4.914918 2.516899 5.285992 0.000000 3.860715 2.545962 5.869972 3.404720 3.486596 3.571919 4.989489 3.308641 1.380903 3.168562 4.792825 3.789132 2.564531 5.820838 1.361007 5.780762 0.000000 1.732667 1.743085 6.539734 3.890945 4.816790 4.635065 5.788571 4.797865 1.290581 4.339752 5.470727 4.890419 3.912554 6.307276 2.430593 6.547506 2.188201 0.000000 7.498897 4.488685 2.019471 5.529197 6.415014 2.096588 3.684969 4.309889 6.262868 5.351847 1.088916 3.236549 2.700982 3.245178 3.943562 5.125248 5.202698 6.045453 0.000000 6.262360 3.368148 2.073060 4.722186 6.142680 2.112370 3.314356 4.277735 5.556439 4.954807 1.095551 3.053786 2.856034 2.665604 3.478037 4.723398 4.806311 5.037017 1.791383 0.000000 6.211767 3.754392 4.310441 4.228434 4.135239 2.111865 4.062145 2.630451 4.033318 3.541142 3.279156 2.770391 1.089932 4.766727 2.112331 5.155204 2.672910 4.483941 3.293565 3.826196 0.000000 5.957763 3.108708 3.827551 4.920530 5.475063 2.069529 4.384042 3.801841 4.393604 4.631497 2.479228 3.309860 1.090637 4.555829 2.146760 5.736950 3.294884 4.369211 2.294261 2.696413 1.757749 0.000000 6.845325 4.526056 2.073272 3.979935 5.743605 3.026195 2.110771 4.131747 6.319123 4.502940 2.575220 2.856059 4.322723 1.094835 4.691907 3.035551 5.732105 5.831603 3.598550 2.446671 5.111573 4.681604 0.000000 8.470980 6.085202 2.030364 4.807544 6.165112 3.705312 2.089219 4.443413 7.616291 5.027895 3.250904 3.262937 5.177263 1.086752 5.873546 2.593080 6.840378 7.332293 4.037861 3.624356 5.708384 5.566661 1.792588 0.000000 7.936753 6.171196 4.316017 2.995686 3.312803 3.942708 2.103599 2.517491 6.410571 2.662982 4.770870 2.627415 4.983357 3.407537 5.350269 1.087957 5.635006 6.674617 5.553379 5.366411 5.001472 5.901554 3.998442 3.544606 0.000000 7.263247 5.723266 4.243244 2.687726 4.022444 4.193601 2.110726 3.364213 6.327906 3.132619 4.745581 3.007799 5.332445 2.948444 5.419931 1.091530 5.834963 6.277851 5.733026 5.005791 5.687020 6.180138 3.088417 3.059810 1.779875 0.000000 8.724667 6.749560 3.728918 4.103446 4.983928 4.358169 2.082736 3.818482 7.554667 4.128325 4.642918 3.271174 5.700029 2.641248 6.223078 1.089668 6.803340 7.562671 5.456168 5.176330 5.933910 6.423973 3.298185 2.259010 1.769183 1.782101 0.000000 4.777839 3.599318 6.265477 3.722620 3.133850 3.914136 5.253311 3.198100 2.129838 3.132777 5.263302 3.997074 2.892253 6.251457 2.160521 5.932220 1.080604 3.188897 5.581254 5.472840 2.567754 3.683506 6.328178 7.216675 5.594304 6.099434 6.942527 0.000000 C8H10ClN5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3214,-.2508,-1.2788;-1.7563,-1.4098,-.1956;3.2734,-2.0107,-.2396;.2324,1.7981,-.9452;.2686,3.2244,.7062;1.4544,-.9571,.8425;2.7384,.2312,-.6764;1.3976,1.3582,.9325;-2.8939,.7061,.7645;.6308,2.1367,.2;2.0376,-2.2387,.3946;1.842,.2093,.309;.3007,-1.0342,1.7633;3.138,-1.0512,-1.27;-.9915,-.5883,1.1497;3.216,1.4643,-1.305;-1.7445,.4903,1.4989;-3.0099,-.1996,-.1476;2.2321,-2.8567,1.2698;1.335,-2.7446,-.2767;.4917,-.4217,2.6444;.2399,-2.0718,2.0937;2.3923,-1.3724,-2.0045;4.1096,-.9305,-1.7417;3.167,2.2892,-.5973;2.6154,1.7027,-2.1847;4.2548,1.3194,-1.6005;-1.4895,1.1742,2.2958; 0.5691872 0.2475536 0.2123175 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= 472 RedAO= T EigKep= 4.53D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655757339 -1668.87655757 1 1.664141830858e+03 -7.315840450224e+03 2.291945782096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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. PT495.400S 2023-05-19T16:03:34.000 -101.58409 -88.90700 -19.16923 -19.14249 -19.14057 -14.56655 -14.38398 -14.38231 -14.34864 -14.34107 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99308 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22928 -1.10555 -1.03984 -1.02553 -1.00188 -0.96392 -0.94440 -0.88531 -0.83625 -0.78000 -0.76671 -0.74620 -0.72425 -0.69521 -0.64820 -0.60673 -0.58529 -0.57627 -0.56941 -0.55778 -0.54010 -0.53114 -0.52205 -0.51475 -0.50591 -0.48746 -0.47593 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39781 -0.38686 -0.37539 -0.35992 -0.34512 -0.34072 -0.32426 -0.31551 -0.31376 -0.31008 -0.30531 -0.28495 -0.27842 -0.26820 -0.25703 -0.06255 -0.05507 -0.02433 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05775 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09364 0.09740 0.10045 0.10660 0.11061 0.11699 0.11945 0.12580 0.12813 0.13084 0.13407 0.13916 0.14318 0.14578 0.14937 0.15240 0.15486 0.15871 0.16713 0.16943 0.17291 0.17406 0.17587 0.18100 0.18287 0.19034 0.19450 0.19782 0.20149 0.20589 0.21035 0.21397 0.21550 0.22172 0.22400 0.22638 0.23081 0.23547 0.23756 0.24240 0.24334 0.25068 0.25444 0.25774 0.26156 0.26362 0.26944 0.27381 0.27945 0.28266 0.28413 0.29357 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31609 0.32145 0.32317 0.33008 0.33588 0.34481 0.34635 0.35148 0.35889 0.36231 0.36549 0.36667 0.38146 0.38366 0.38524 0.38721 0.39533 0.40041 0.40512 0.41420 0.42284 0.42864 0.43838 0.45475 0.46445 0.46701 0.47803 0.48348 0.48828 0.50152 0.50837 0.51222 0.51884 0.53487 0.54550 0.55898 0.56447 0.56858 0.58418 0.59491 0.60529 0.62225 0.62777 0.64274 0.65047 0.66159 0.66951 0.67533 0.68339 0.68465 0.69162 0.69589 0.69886 0.71103 0.71783 0.72709 0.72972 0.73460 0.74692 0.75226 0.76452 0.77263 0.78407 0.79061 0.80326 0.81301 0.83532 0.83739 0.84256 0.84899 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90738 0.91748 0.92194 0.92759 0.93427 0.95229 0.95609 0.96467 0.97118 0.97716 0.99055 1.00307 1.00664 1.01731 1.03920 1.04078 1.05168 1.07488 1.09734 1.11348 1.12432 1.14320 1.14965 1.15992 1.16980 1.17264 1.18573 1.20658 1.21737 1.22566 1.23726 1.24623 1.25134 1.26080 1.26948 1.29172 1.29973 1.31657 1.33529 1.34617 1.35937 1.37916 1.39750 1.42582 1.42616 1.43929 1.45375 1.46714 1.48932 1.49283 1.51227 1.52185 1.53815 1.54454 1.56048 1.56858 1.57823 1.59049 1.60543 1.61964 1.62770 1.63562 1.65142 1.66505 1.67100 1.68324 1.68969 1.71650 1.72888 1.72956 1.73860 1.74735 1.75339 1.76275 1.77762 1.78938 1.79640 1.80829 1.82900 1.83383 1.85044 1.85753 1.86727 1.88289 1.89521 1.91559 1.92604 1.94490 1.94664 1.95685 1.96527 1.99911 2.02313 2.02636 2.06094 2.07541 2.09030 2.11437 2.12859 2.15808 2.17015 2.18107 2.19401 2.21134 2.22559 2.23767 2.25208 2.27320 2.29760 2.30848 2.33105 2.38626 2.39084 2.40977 2.42949 2.43805 2.43943 2.44438 2.46256 2.47088 2.49222 2.50119 2.51447 2.54418 2.55395 2.56549 2.57060 2.57739 2.59790 2.61527 2.63687 2.65461 2.67470 2.69566 2.71208 2.71924 2.74748 2.76771 2.77927 2.80737 2.82149 2.82575 2.83663 2.84490 2.85120 2.87143 2.87601 2.89497 2.90532 2.91061 2.93488 2.95397 2.95791 2.97135 2.98745 3.00989 3.01793 3.05200 3.06290 3.07038 3.10143 3.14881 3.17047 3.18496 3.21484 3.26166 3.27316 3.29200 3.29918 3.33193 3.40428 3.49379 3.50774 3.55299 3.56981 3.62630 3.64240 3.66989 3.69435 3.72655 3.74331 3.77507 3.79032 3.80518 3.82907 3.85481 3.87610 3.89153 3.94739 3.97873 4.01014 4.03698 4.04305 4.07163 4.11341 4.27035 4.40199 4.45661 4.54169 4.80950 4.81420 4.86381 4.92958 5.05243 5.07669 5.09258 5.13245 5.13937 5.15186 5.21530 5.37274 5.67141 5.84517 6.19512 7.99549 9.76194 17.30189 17.45679 17.50762 23.67442 23.71845 23.78265 23.84368 23.85204 23.90713 23.94902 24.12050 25.82243 25.94495 26.53239 35.36179 35.46832 35.58186 35.61413 35.65428 49.89138 49.91775 49.98798 189.17240 215.75272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.594059 0.181106 -0.172785 -0.239049 -0.206900 0.003018 -0.111322 -0.122907 0.033418 -0.047034 -0.123610 -0.143779 -0.729315 -0.091258 0.882346 -0.245118 -1.000941 -0.644123 0.224645 0.223917 0.241890 0.242246 0.223315 0.216939 0.198975 0.216182 0.191416 0.204671 0.00000 8.3261 -12.4201 -0.9894 14.9854 -114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318 5.2139 -15.3788 10.1649 5.2383 -10.6936 -7.7318 102.9172 -100.1581 -4.0616 17.0603 9.3313 -60.8241 22.5585 -20.3286 -9.5597 -12.3075 -4291.5207 -1810.2146 -778.9670 156.0141 -86.0365 -8.8766 -82.6234 -19.1682 -10.1337 -1021.2328 -783.3533 -401.4566 -28.8113 -5.1123 -29.8054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 VALENTIN 2023-05-19T00:00:00.000 0 Wavefunction Thiamethoxam/CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8765576 RMSD=8.839e-09 Dipole=0.3483412,5.8736368,-0.3719214 Quadrupole=4.5479411,-10.8926118,6.3446708,5.9971566,9.2802462,0.986952 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.6586385405 -1.8297632148 1.7878501942 0 -2.1147932987 0.3090147573 0.3256189288 0 1.8995527781 3.3412572357 -0.2674793774 0 1.2726273383 -1.354167372 1.0787740546 0 1.926458076 -2.7656732275 -0.4518627707 0 0.8067296867 1.3941678907 -1.0449371256 0 2.6091072251 1.206817532 0.3987625608 0 1.9312402574 -0.6303277746 -0.950786644 0 -2.0740926976 -2.1931769789 -0.330070691 0 1.7152299794 -1.5889056694 -0.0760664217 0 0.6829080779 2.8401993081 -0.7675973072 0 1.7667350224 0.6545980821 -0.4732993065 0 -0.280544064 0.7688297897 -1.8269919356 0 2.3364213317 2.5801511064 0.8418516786 0 -1.1242609808 -0.1818613839 -1.033560866 0 3.6863025125 0.4669996294 1.059085887 0 -1.2433207697 -1.5262918712 -1.2086915536 0 -2.5776422465 -1.3604856916 0.5176683512 0 0.4804142553 3.3574888193 -1.7041579471 0 -0.1357527845 3.0071455838 -0.0589682176 0 0.1401420899 0.2287401632 -2.6750950529 0 -0.8816984479 1.5866485357 -2.2260850844 0 1.5787821911 2.5751958449 1.6321819932 0 3.2614280302 3.0209308559 1.2039370246 0 4.019921602 -0.3532892581 0.4270460113 0 3.347172742 0.0728723473 2.0188215898 0 4.522755567 1.1469078966 1.2186112999 0 -0.7261274265 -2.0850306748 -1.9755206346 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6586,-1.8298,1.7878;-2.1148,.309,.3256;1.8996,3.3413,-.2675;1.2726,-1.3542,1.0788;1.9265,-2.7657,-.4519;.8067,1.3942,-1.0449;2.6091,1.2068,.3988;1.9312,-.6303,-.9508;-2.0741,-2.1932,-.3301;1.7152,-1.5889,-.0761;.6829,2.8402,-.7676;1.7667,.6546,-.4733;-.2805,.7688,-1.827;2.3364,2.5802,.8419;-1.1243,-.1819,-1.0336;3.6863,.467,1.0591;-1.2433,-1.5263,-1.2087;-2.5776,-1.3605,.5177;.4804,3.3575,-1.7042;-.1358,3.0071,-.059;.1401,.2287,-2.6751;-.8817,1.5866,-2.2261;1.5788,2.5752,1.6322;3.2614,3.0209,1.2039;4.0199,-.3533,.427;3.3472,.0729,2.0188;4.5228,1.1469,1.2186;-.7261,-2.085,-1.9755; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Thiamethoxam/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1690.9034756647 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0338895219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.015949 0.000000 7.864943 5.065692 0.000000 5.004634 3.848121 4.924677 0.000000 6.089790 5.137110 6.109773 2.182359 0.000000 6.193378 3.404597 2.364288 3.504362 4.348541 0.000000 7.101762 4.809016 2.345885 2.967699 4.119497 2.316880 0.000000 6.339205 4.345338 4.030062 2.253182 2.192863 2.317751 2.378211 0.000000 2.669915 2.586996 6.813497 3.726837 4.043141 4.656094 5.832969 4.344016 0.000000 5.693036 4.293312 4.937319 1.258831 1.253245 3.265396 2.973306 1.315548 3.845599 0.000000 6.869344 3.927996 1.407623 4.620559 5.750818 1.477585 2.781829 3.692756 5.755637 4.600095 0.000000 6.381185 3.977934 2.697803 2.586158 3.424066 1.339904 1.332302 1.380612 4.783544 2.278981 2.457264 0.000000 5.588496 2.865246 3.715143 3.919558 4.388001 1.478114 3.673677 2.759958 3.772410 3.550742 2.518160 2.457007 0.000000 7.502200 5.023731 1.414479 4.082481 5.515397 2.703051 1.468581 3.699311 6.603840 4.313871 2.322080 2.400400 4.153567 0.000000 4.135095 1.751994 4.705603 3.403136 4.039968 2.492533 4.232968 3.089346 2.332910 3.310480 3.531210 3.061277 1.498401 4.808556 0.000000 7.730095 5.849414 3.635053 3.023717 3.978717 3.684901 1.464140 2.885127 6.495264 3.066014 4.241371 2.463359 4.914918 2.516899 5.285992 0.000000 3.860715 2.545962 5.869972 3.404720 3.486596 3.571919 4.989489 3.308641 1.380903 3.168562 4.792825 3.789132 2.564531 5.820838 1.361007 5.780762 0.000000 1.732667 1.743085 6.539734 3.890945 4.816790 4.635065 5.788571 4.797865 1.290581 4.339752 5.470727 4.890419 3.912554 6.307276 2.430593 6.547506 2.188201 0.000000 7.498897 4.488685 2.019471 5.529197 6.415014 2.096588 3.684969 4.309889 6.262868 5.351847 1.088916 3.236549 2.700982 3.245178 3.943562 5.125248 5.202698 6.045453 0.000000 6.262360 3.368148 2.073060 4.722186 6.142680 2.112370 3.314356 4.277735 5.556439 4.954807 1.095551 3.053786 2.856034 2.665604 3.478037 4.723398 4.806311 5.037017 1.791383 0.000000 6.211767 3.754392 4.310441 4.228434 4.135239 2.111865 4.062145 2.630451 4.033318 3.541142 3.279156 2.770391 1.089932 4.766727 2.112331 5.155204 2.672910 4.483941 3.293565 3.826196 0.000000 5.957763 3.108708 3.827551 4.920530 5.475063 2.069529 4.384042 3.801841 4.393604 4.631497 2.479228 3.309860 1.090637 4.555829 2.146760 5.736950 3.294884 4.369211 2.294261 2.696413 1.757749 0.000000 6.845325 4.526056 2.073272 3.979935 5.743605 3.026195 2.110771 4.131747 6.319123 4.502940 2.575220 2.856059 4.322723 1.094835 4.691907 3.035551 5.732105 5.831603 3.598550 2.446671 5.111573 4.681604 0.000000 8.470980 6.085202 2.030364 4.807544 6.165112 3.705312 2.089219 4.443413 7.616291 5.027895 3.250904 3.262937 5.177263 1.086752 5.873546 2.593080 6.840378 7.332293 4.037861 3.624356 5.708384 5.566661 1.792588 0.000000 7.936753 6.171196 4.316017 2.995686 3.312803 3.942708 2.103599 2.517491 6.410571 2.662982 4.770870 2.627415 4.983357 3.407537 5.350269 1.087957 5.635006 6.674617 5.553379 5.366411 5.001472 5.901554 3.998442 3.544606 0.000000 7.263247 5.723266 4.243244 2.687726 4.022444 4.193601 2.110726 3.364213 6.327906 3.132619 4.745581 3.007799 5.332445 2.948444 5.419931 1.091530 5.834963 6.277851 5.733026 5.005791 5.687020 6.180138 3.088417 3.059810 1.779875 0.000000 8.724667 6.749560 3.728918 4.103446 4.983928 4.358169 2.082736 3.818482 7.554667 4.128325 4.642918 3.271174 5.700029 2.641248 6.223078 1.089668 6.803340 7.562671 5.456168 5.176330 5.933910 6.423973 3.298185 2.259010 1.769183 1.782101 0.000000 4.777839 3.599318 6.265477 3.722620 3.133850 3.914136 5.253311 3.198100 2.129838 3.132777 5.263302 3.997074 2.892253 6.251457 2.160521 5.932220 1.080604 3.188897 5.581254 5.472840 2.567754 3.683506 6.328178 7.216675 5.594304 6.099434 6.942527 0.000000 C8H10ClN5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3214,-.2508,-1.2788;-1.7563,-1.4098,-.1956;3.2734,-2.0107,-.2396;.2324,1.7981,-.9452;.2686,3.2244,.7062;1.4544,-.9571,.8425;2.7384,.2312,-.6764;1.3976,1.3582,.9325;-2.8939,.7061,.7645;.6308,2.1367,.2;2.0376,-2.2387,.3946;1.842,.2093,.309;.3007,-1.0342,1.7633;3.138,-1.0512,-1.27;-.9915,-.5883,1.1497;3.216,1.4643,-1.305;-1.7445,.4903,1.4989;-3.0099,-.1996,-.1476;2.2321,-2.8567,1.2698;1.335,-2.7446,-.2767;.4917,-.4217,2.6444;.2399,-2.0718,2.0937;2.3923,-1.3724,-2.0045;4.1096,-.9305,-1.7417;3.167,2.2892,-.5973;2.6154,1.7027,-2.1847;4.2548,1.3194,-1.6005;-1.4895,1.1742,2.2958; 0.5691872 0.2475536 0.2123175 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= 472 RedAO= T EigKep= 4.53D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 481 481 481 481 481 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87655757339 -1668.87655757 1 1.664141830858e+03 -7.315840450224e+03 2.291945782096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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 4.2477 291.89 0.0015 0.000 72 76 -0.22825 73 76 0.62357 73 78 0.10370 75 76 -0.17509 -1668.72045759 2 Singlet-A 4.5480 272.61 0.0079 0.000 73 76 0.15629 75 76 0.68158 3 Singlet-A 4.8223 257.10 0.0432 0.000 74 76 0.68650 4 Singlet-A 4.9294 251.52 0.1176 0.000 74 77 0.24791 75 77 0.64172 5 Singlet-A 5.1487 240.81 0.0545 0.000 74 77 0.64224 75 77 -0.23282 6 Singlet-A 5.2462 236.33 0.1588 0.000 72 76 0.55316 72 77 0.12482 72 78 -0.18348 73 76 0.22126 73 77 0.11541 73 78 -0.16042 75 78 -0.12143 7 Singlet-A 5.3853 230.23 0.0027 0.000 73 77 0.68519 8 Singlet-A 5.3917 229.95 0.0005 0.000 74 79 -0.17538 75 79 0.66618 75 80 0.10493 9 Singlet-A 5.4860 226.00 0.0035 0.000 66 76 0.21768 67 76 0.43971 68 76 -0.39091 69 76 -0.12321 71 76 0.14023 72 77 0.13127 72 78 -0.10433 75 78 -0.10287 10 Singlet-A 5.5485 223.46 0.0194 0.000 70 77 -0.12772 72 76 -0.10523 72 77 0.63878 75 78 0.19903 PT17088.600S 2023-05-19T16:15:30.000 -101.58409 -88.90700 -19.16923 -19.14249 -19.14057 -14.56655 -14.38398 -14.38231 -14.34864 -14.34107 -10.32535 -10.30366 -10.27632 -10.27279 -10.23924 -10.22819 -10.21922 -10.20816 -9.49842 -7.99308 -7.26332 -7.25312 -7.25273 -5.95597 -5.95233 -5.94881 -1.22928 -1.10555 -1.03984 -1.02553 -1.00188 -0.96392 -0.94440 -0.88531 -0.83625 -0.78000 -0.76671 -0.74620 -0.72425 -0.69521 -0.64820 -0.60673 -0.58529 -0.57627 -0.56941 -0.55778 -0.54010 -0.53114 -0.52205 -0.51475 -0.50591 -0.48746 -0.47593 -0.46802 -0.45806 -0.45175 -0.44155 -0.43360 -0.41876 -0.40489 -0.39781 -0.38686 -0.37539 -0.35992 -0.34512 -0.34072 -0.32426 -0.31551 -0.31376 -0.31008 -0.30531 -0.28495 -0.27842 -0.26820 -0.25703 -0.06255 -0.05507 -0.02433 -0.02009 -0.00398 0.00683 0.01362 0.01881 0.02224 0.02528 0.03430 0.03788 0.04361 0.04841 0.05103 0.05775 0.06375 0.06725 0.06931 0.07470 0.07612 0.07955 0.09068 0.09364 0.09740 0.10045 0.10660 0.11061 0.11699 0.11945 0.12580 0.12813 0.13084 0.13407 0.13916 0.14318 0.14578 0.14937 0.15240 0.15486 0.15871 0.16713 0.16943 0.17291 0.17406 0.17587 0.18100 0.18287 0.19034 0.19450 0.19782 0.20149 0.20589 0.21035 0.21397 0.21550 0.22172 0.22400 0.22638 0.23081 0.23547 0.23756 0.24240 0.24334 0.25068 0.25444 0.25774 0.26156 0.26362 0.26944 0.27381 0.27945 0.28266 0.28413 0.29357 0.29653 0.29662 0.30012 0.30089 0.30933 0.31505 0.31609 0.32145 0.32317 0.33008 0.33588 0.34481 0.34635 0.35148 0.35889 0.36231 0.36549 0.36667 0.38146 0.38366 0.38524 0.38721 0.39533 0.40041 0.40512 0.41420 0.42284 0.42864 0.43838 0.45475 0.46445 0.46701 0.47803 0.48348 0.48828 0.50152 0.50837 0.51222 0.51884 0.53487 0.54550 0.55898 0.56447 0.56858 0.58418 0.59491 0.60529 0.62225 0.62777 0.64274 0.65047 0.66159 0.66951 0.67533 0.68339 0.68465 0.69162 0.69589 0.69886 0.71103 0.71783 0.72709 0.72972 0.73460 0.74692 0.75226 0.76452 0.77263 0.78407 0.79061 0.80326 0.81301 0.83532 0.83739 0.84256 0.84899 0.85257 0.85848 0.87207 0.87648 0.87748 0.88932 0.90738 0.91748 0.92194 0.92759 0.93427 0.95229 0.95609 0.96467 0.97118 0.97716 0.99055 1.00307 1.00664 1.01731 1.03920 1.04078 1.05168 1.07488 1.09734 1.11348 1.12432 1.14320 1.14965 1.15992 1.16980 1.17264 1.18573 1.20658 1.21737 1.22566 1.23726 1.24623 1.25134 1.26080 1.26948 1.29172 1.29973 1.31657 1.33529 1.34617 1.35937 1.37916 1.39750 1.42582 1.42616 1.43929 1.45375 1.46714 1.48932 1.49283 1.51227 1.52185 1.53815 1.54454 1.56048 1.56858 1.57823 1.59049 1.60543 1.61964 1.62770 1.63562 1.65142 1.66505 1.67100 1.68324 1.68969 1.71650 1.72888 1.72956 1.73860 1.74735 1.75339 1.76275 1.77762 1.78938 1.79640 1.80829 1.82900 1.83383 1.85044 1.85753 1.86727 1.88289 1.89521 1.91559 1.92604 1.94490 1.94664 1.95685 1.96527 1.99911 2.02313 2.02636 2.06094 2.07541 2.09030 2.11437 2.12859 2.15808 2.17015 2.18107 2.19401 2.21134 2.22559 2.23767 2.25208 2.27320 2.29760 2.30848 2.33105 2.38626 2.39084 2.40977 2.42949 2.43805 2.43943 2.44438 2.46256 2.47088 2.49222 2.50119 2.51447 2.54418 2.55395 2.56549 2.57060 2.57739 2.59790 2.61527 2.63687 2.65461 2.67470 2.69566 2.71208 2.71924 2.74748 2.76771 2.77927 2.80737 2.82149 2.82575 2.83663 2.84490 2.85120 2.87143 2.87601 2.89497 2.90532 2.91061 2.93488 2.95397 2.95791 2.97135 2.98745 3.00989 3.01793 3.05200 3.06290 3.07038 3.10143 3.14881 3.17047 3.18496 3.21484 3.26166 3.27316 3.29200 3.29918 3.33193 3.40428 3.49379 3.50774 3.55299 3.56981 3.62630 3.64240 3.66989 3.69435 3.72655 3.74331 3.77507 3.79032 3.80518 3.82907 3.85481 3.87610 3.89153 3.94739 3.97873 4.01014 4.03698 4.04305 4.07163 4.11341 4.27035 4.40199 4.45661 4.54169 4.80950 4.81420 4.86381 4.92958 5.05243 5.07669 5.09258 5.13245 5.13937 5.15186 5.21530 5.37274 5.67141 5.84517 6.19512 7.99549 9.76194 17.30189 17.45679 17.50762 23.67442 23.71845 23.78265 23.84368 23.85204 23.90713 23.94902 24.12050 25.82243 25.94495 26.53239 35.36179 35.46832 35.58186 35.61413 35.65428 49.89138 49.91775 49.98798 189.17240 215.75272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.594059 0.181106 -0.172785 -0.239049 -0.206900 0.003018 -0.111322 -0.122907 0.033418 -0.047034 -0.123610 -0.143779 -0.729315 -0.091258 0.882346 -0.245118 -1.000941 -0.644123 0.224645 0.223917 0.241890 0.242246 0.223315 0.216939 0.198975 0.216182 0.191416 0.204671 0.00000 8.3261 -12.4201 -0.9894 14.9854 -114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318 5.2139 -15.3788 10.1649 5.2383 -10.6936 -7.7318 102.9172 -100.1581 -4.0616 17.0603 9.3313 -60.8241 22.5585 -20.3286 -9.5597 -12.3075 -4291.5207 -1810.2146 -778.9670 156.0141 -86.0365 -8.8766 -82.6234 -19.1682 -10.1337 -1021.2328 -783.3533 -401.4566 -28.8113 -5.1123 -29.8054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 VALENTIN 2023-05-19T00:00:00.000 0 Electronic spectrum Thiamethoxam/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8765576 RMSD=8.864e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.6586385405 -1.8297632148 1.7878501942 0 -2.1147932987 0.3090147573 0.3256189288 0 1.8995527781 3.3412572357 -0.2674793774 0 1.2726273383 -1.354167372 1.0787740546 0 1.926458076 -2.7656732275 -0.4518627707 0 0.8067296867 1.3941678907 -1.0449371256 0 2.6091072251 1.206817532 0.3987625608 0 1.9312402574 -0.6303277746 -0.950786644 0 -2.0740926976 -2.1931769789 -0.330070691 0 1.7152299794 -1.5889056694 -0.0760664217 0 0.6829080779 2.8401993081 -0.7675973072 0 1.7667350224 0.6545980821 -0.4732993065 0 -0.280544064 0.7688297897 -1.8269919356 0 2.3364213317 2.5801511064 0.8418516786 0 -1.1242609808 -0.1818613839 -1.033560866 0 3.6863025125 0.4669996294 1.059085887 0 -1.2433207697 -1.5262918712 -1.2086915536 0 -2.5776422465 -1.3604856916 0.5176683512 0 0.4804142553 3.3574888193 -1.7041579471 0 -0.1357527845 3.0071455838 -0.0589682176 0 0.1401420899 0.2287401632 -2.6750950529 0 -0.8816984479 1.5866485357 -2.2260850844 0 1.5787821911 2.5751958449 1.6321819932 0 3.2614280302 3.0209308559 1.2039370246 0 4.019921602 -0.3532892581 0.4270460113 0 3.347172742 0.0728723473 2.0188215898 0 4.522755567 1.1469078966 1.2186112999 0 -0.7261274265 -2.0850306748 -1.9755206346 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6586,-1.8298,1.7878;-2.1148,.309,.3256;1.8996,3.3413,-.2675;1.2726,-1.3542,1.0788;1.9265,-2.7657,-.4519;.8067,1.3942,-1.0449;2.6091,1.2068,.3988;1.9312,-.6303,-.9508;-2.0741,-2.1932,-.3301;1.7152,-1.5889,-.0761;.6829,2.8402,-.7676;1.7667,.6546,-.4733;-.2805,.7688,-1.827;2.3364,2.5802,.8419;-1.1243,-.1819,-1.0336;3.6863,.467,1.0591;-1.2433,-1.5263,-1.2087;-2.5776,-1.3605,.5177;.4804,3.3575,-1.7042;-.1358,3.0071,-.059;.1401,.2287,-2.6751;-.8817,1.5866,-2.2261;1.5788,2.5752,1.6322;3.2614,3.0209,1.2039;4.0199,-.3533,.427;3.3472,.0729,2.0188;4.5228,1.1469,1.2186;-.7261,-2.085,-1.9755; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/water/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Thiamethoxam/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 808 A 808 1185 916 75 75 1690.9034756647 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0338895219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.015949 0.000000 7.864943 5.065692 0.000000 5.004634 3.848121 4.924677 0.000000 6.089790 5.137110 6.109773 2.182359 0.000000 6.193378 3.404597 2.364288 3.504362 4.348541 0.000000 7.101762 4.809016 2.345885 2.967699 4.119497 2.316880 0.000000 6.339205 4.345338 4.030062 2.253182 2.192863 2.317751 2.378211 0.000000 2.669915 2.586996 6.813497 3.726837 4.043141 4.656094 5.832969 4.344016 0.000000 5.693036 4.293312 4.937319 1.258831 1.253245 3.265396 2.973306 1.315548 3.845599 0.000000 6.869344 3.927996 1.407623 4.620559 5.750818 1.477585 2.781829 3.692756 5.755637 4.600095 0.000000 6.381185 3.977934 2.697803 2.586158 3.424066 1.339904 1.332302 1.380612 4.783544 2.278981 2.457264 0.000000 5.588496 2.865246 3.715143 3.919558 4.388001 1.478114 3.673677 2.759958 3.772410 3.550742 2.518160 2.457007 0.000000 7.502200 5.023731 1.414479 4.082481 5.515397 2.703051 1.468581 3.699311 6.603840 4.313871 2.322080 2.400400 4.153567 0.000000 4.135095 1.751994 4.705603 3.403136 4.039968 2.492533 4.232968 3.089346 2.332910 3.310480 3.531210 3.061277 1.498401 4.808556 0.000000 7.730095 5.849414 3.635053 3.023717 3.978717 3.684901 1.464140 2.885127 6.495264 3.066014 4.241371 2.463359 4.914918 2.516899 5.285992 0.000000 3.860715 2.545962 5.869972 3.404720 3.486596 3.571919 4.989489 3.308641 1.380903 3.168562 4.792825 3.789132 2.564531 5.820838 1.361007 5.780762 0.000000 1.732667 1.743085 6.539734 3.890945 4.816790 4.635065 5.788571 4.797865 1.290581 4.339752 5.470727 4.890419 3.912554 6.307276 2.430593 6.547506 2.188201 0.000000 7.498897 4.488685 2.019471 5.529197 6.415014 2.096588 3.684969 4.309889 6.262868 5.351847 1.088916 3.236549 2.700982 3.245178 3.943562 5.125248 5.202698 6.045453 0.000000 6.262360 3.368148 2.073060 4.722186 6.142680 2.112370 3.314356 4.277735 5.556439 4.954807 1.095551 3.053786 2.856034 2.665604 3.478037 4.723398 4.806311 5.037017 1.791383 0.000000 6.211767 3.754392 4.310441 4.228434 4.135239 2.111865 4.062145 2.630451 4.033318 3.541142 3.279156 2.770391 1.089932 4.766727 2.112331 5.155204 2.672910 4.483941 3.293565 3.826196 0.000000 5.957763 3.108708 3.827551 4.920530 5.475063 2.069529 4.384042 3.801841 4.393604 4.631497 2.479228 3.309860 1.090637 4.555829 2.146760 5.736950 3.294884 4.369211 2.294261 2.696413 1.757749 0.000000 6.845325 4.526056 2.073272 3.979935 5.743605 3.026195 2.110771 4.131747 6.319123 4.502940 2.575220 2.856059 4.322723 1.094835 4.691907 3.035551 5.732105 5.831603 3.598550 2.446671 5.111573 4.681604 0.000000 8.470980 6.085202 2.030364 4.807544 6.165112 3.705312 2.089219 4.443413 7.616291 5.027895 3.250904 3.262937 5.177263 1.086752 5.873546 2.593080 6.840378 7.332293 4.037861 3.624356 5.708384 5.566661 1.792588 0.000000 7.936753 6.171196 4.316017 2.995686 3.312803 3.942708 2.103599 2.517491 6.410571 2.662982 4.770870 2.627415 4.983357 3.407537 5.350269 1.087957 5.635006 6.674617 5.553379 5.366411 5.001472 5.901554 3.998442 3.544606 0.000000 7.263247 5.723266 4.243244 2.687726 4.022444 4.193601 2.110726 3.364213 6.327906 3.132619 4.745581 3.007799 5.332445 2.948444 5.419931 1.091530 5.834963 6.277851 5.733026 5.005791 5.687020 6.180138 3.088417 3.059810 1.779875 0.000000 8.724667 6.749560 3.728918 4.103446 4.983928 4.358169 2.082736 3.818482 7.554667 4.128325 4.642918 3.271174 5.700029 2.641248 6.223078 1.089668 6.803340 7.562671 5.456168 5.176330 5.933910 6.423973 3.298185 2.259010 1.769183 1.782101 0.000000 4.777839 3.599318 6.265477 3.722620 3.133850 3.914136 5.253311 3.198100 2.129838 3.132777 5.263302 3.997074 2.892253 6.251457 2.160521 5.932220 1.080604 3.188897 5.581254 5.472840 2.567754 3.683506 6.328178 7.216675 5.594304 6.099434 6.942527 0.000000 C8H10ClN5O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3214,-.2508,-1.2788;-1.7563,-1.4098,-.1956;3.2734,-2.0107,-.2396;.2324,1.7981,-.9452;.2686,3.2244,.7062;1.4544,-.9571,.8425;2.7384,.2312,-.6764;1.3976,1.3582,.9325;-2.8939,.7061,.7645;.6308,2.1367,.2;2.0376,-2.2387,.3946;1.842,.2093,.309;.3007,-1.0342,1.7633;3.138,-1.0512,-1.27;-.9915,-.5883,1.1497;3.216,1.4643,-1.305;-1.7445,.4903,1.4989;-3.0099,-.1996,-.1476;2.2321,-2.8567,1.2698;1.335,-2.7446,-.2767;.4917,-.4217,2.6444;.2399,-2.0718,2.0937;2.3923,-1.3724,-2.0045;4.1096,-.9305,-1.7417;3.167,2.2892,-.5973;2.6154,1.7027,-2.1847;4.2548,1.3194,-1.6005;-1.4895,1.1742,2.2958; 0.5691872 0.2475536 0.2123175 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= 808 RedAO= T EigKep= 2.79D-06 NBF= 808 NBsUse= 808 1.00D-06 EigRej= -1.00D+00 NBFU= 808 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= 898 898 898 898 898 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87924528034 -1668.94565947060 -0.066414190257 -1668.94514619108 0.000513279515 -1668.94634093624 -0.001194745152 -1668.94636903312 -0.000028096885 -1668.94637455273 -0.000005519609 -1668.94637571166 -0.000001158934 -1668.94637576566 -0.000000053994 -1668.94637578138 -0.000000015722 -1668.94637578218 -0.000000000796 -1668.94637578240 -0.000000000220 -1668.94637578234 0.000000000054 -1668.94637578 12 1.663787353312e+03 -7.316045372857e+03 2.292435364067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245024496 LenY= 4244184524 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. PT19012.700S 2023-05-19T16:28:44.000 -101.58155 -88.90447 -19.16828 -19.14056 -19.13886 -14.56369 -14.38179 -14.38006 -14.34594 -14.33911 -10.32171 -10.30011 -10.27349 -10.27000 -10.23656 -10.22542 -10.21713 -10.20588 -9.49583 -7.98911 -7.25995 -7.25097 -7.25058 -5.95179 -5.94838 -5.94563 -1.22281 -1.10140 -1.03474 -1.02108 -0.99685 -0.96060 -0.93971 -0.88134 -0.83182 -0.77612 -0.76360 -0.74286 -0.72120 -0.69249 -0.64545 -0.60377 -0.58234 -0.57327 -0.56712 -0.55565 -0.53721 -0.52879 -0.51979 -0.51242 -0.50381 -0.48547 -0.47359 -0.46588 -0.45633 -0.44954 -0.43909 -0.43181 -0.41678 -0.40322 -0.39609 -0.38545 -0.37318 -0.35899 -0.34362 -0.33887 -0.32267 -0.31427 -0.31246 -0.30842 -0.30379 -0.28350 -0.27718 -0.26700 -0.25569 -0.05960 -0.05571 -0.02336 -0.02261 -0.00462 0.00491 0.01114 0.01736 0.02060 0.02352 0.03310 0.03565 0.04180 0.04671 0.04921 0.05513 0.06211 0.06557 0.06809 0.07227 0.07408 0.07789 0.08805 0.08956 0.09336 0.09759 0.10379 0.10727 0.11380 0.11735 0.12205 0.12414 0.12756 0.12907 0.13512 0.13921 0.14102 0.14498 0.14819 0.14975 0.15338 0.16316 0.16425 0.16477 0.17013 0.17130 0.17635 0.17869 0.18291 0.18909 0.19300 0.19535 0.19672 0.20327 0.20434 0.20910 0.21343 0.21472 0.21908 0.22087 0.22539 0.22870 0.23159 0.23473 0.23796 0.24361 0.24852 0.25134 0.25204 0.25881 0.26155 0.26537 0.27191 0.27355 0.27683 0.28201 0.28250 0.28365 0.28900 0.29046 0.29400 0.29591 0.30073 0.30735 0.30899 0.31644 0.31846 0.32330 0.32761 0.33112 0.33672 0.33977 0.34556 0.34690 0.34947 0.35604 0.35739 0.36105 0.36638 0.36882 0.37278 0.37763 0.38173 0.38348 0.38710 0.39225 0.39749 0.40381 0.41522 0.42258 0.42518 0.42954 0.43639 0.44060 0.44288 0.44596 0.44982 0.45749 0.46426 0.47347 0.48367 0.48571 0.48687 0.49867 0.50488 0.50584 0.51900 0.52172 0.52508 0.53108 0.53438 0.54152 0.54295 0.54974 0.55847 0.56138 0.56734 0.57666 0.57763 0.58464 0.59089 0.59394 0.59944 0.61236 0.61707 0.62254 0.62659 0.63425 0.63641 0.64523 0.65014 0.65700 0.65806 0.66128 0.66249 0.67383 0.68710 0.69185 0.69493 0.69568 0.69928 0.70276 0.70640 0.71405 0.72206 0.72903 0.73166 0.73697 0.74450 0.74754 0.75254 0.75650 0.76349 0.77240 0.78823 0.79324 0.80372 0.80871 0.81287 0.81612 0.81881 0.82441 0.83640 0.83992 0.84649 0.85511 0.85838 0.86651 0.88315 0.88926 0.89532 0.90222 0.90542 0.91085 0.92421 0.92800 0.93043 0.93663 0.94603 0.94940 0.95291 0.96379 0.97288 0.98549 0.99483 1.00580 1.01030 1.01959 1.02417 1.02743 1.03408 1.04260 1.05368 1.05612 1.06828 1.07091 1.07499 1.07938 1.09092 1.09283 1.09709 1.10130 1.10844 1.11129 1.11786 1.12209 1.12654 1.13214 1.13534 1.13853 1.14671 1.15424 1.15913 1.16467 1.16884 1.17305 1.18029 1.18765 1.19233 1.19756 1.20169 1.21004 1.22306 1.22719 1.23124 1.23346 1.23602 1.24147 1.25224 1.26336 1.26957 1.27082 1.27753 1.28965 1.29937 1.30340 1.31401 1.31821 1.32847 1.33300 1.34015 1.34348 1.36477 1.37149 1.38195 1.38408 1.39522 1.40480 1.41124 1.41257 1.42047 1.43176 1.43847 1.44540 1.45448 1.46505 1.46755 1.47553 1.48523 1.48817 1.49462 1.50538 1.52293 1.53006 1.53644 1.54632 1.55132 1.55903 1.56358 1.56889 1.58143 1.58585 1.59379 1.59977 1.61118 1.61441 1.62947 1.63928 1.65029 1.66620 1.66931 1.67481 1.69639 1.70340 1.71132 1.71651 1.73745 1.74815 1.75410 1.77596 1.77859 1.80655 1.81464 1.81965 1.83462 1.84338 1.86667 1.88072 1.88489 1.88788 1.89768 1.91257 1.92129 1.92649 1.93846 1.94756 1.95318 1.96308 1.97193 1.97757 1.98200 2.00319 2.01118 2.02193 2.04877 2.04991 2.05581 2.06108 2.06862 2.08178 2.08654 2.09565 2.11162 2.11345 2.12166 2.13182 2.14159 2.16092 2.16771 2.17571 2.18328 2.18564 2.20598 2.21594 2.22051 2.23415 2.24210 2.25183 2.27747 2.28323 2.29234 2.31379 2.32432 2.33120 2.37426 2.38705 2.39131 2.40879 2.42883 2.43544 2.45618 2.47805 2.49278 2.50102 2.50892 2.52481 2.52657 2.53965 2.55361 2.56139 2.56668 2.58449 2.61411 2.62174 2.64466 2.64799 2.67831 2.69164 2.71022 2.72012 2.74406 2.75805 2.76187 2.77804 2.79237 2.81435 2.82971 2.84371 2.85133 2.87277 2.88357 2.89146 2.89757 2.90291 2.91119 2.92082 2.93849 2.94828 2.95990 2.97504 2.98061 2.98895 2.99949 3.01318 3.01687 3.02854 3.04096 3.04324 3.05983 3.07321 3.08230 3.08839 3.09733 3.11404 3.14323 3.15120 3.15439 3.15935 3.17713 3.19367 3.20282 3.21115 3.22833 3.23869 3.24687 3.26182 3.26814 3.27071 3.27984 3.28449 3.30393 3.31527 3.32210 3.33362 3.35681 3.36031 3.38990 3.39622 3.39989 3.40251 3.41228 3.41999 3.44518 3.45535 3.45901 3.46758 3.47837 3.49339 3.50260 3.50802 3.52921 3.53088 3.56321 3.57663 3.58675 3.59071 3.60303 3.61324 3.62043 3.63109 3.64324 3.65641 3.66892 3.69188 3.69828 3.72912 3.73801 3.74231 3.75506 3.76259 3.78460 3.80573 3.81941 3.84330 3.86145 3.87708 3.89640 3.90188 3.90778 3.93155 3.94174 3.96387 3.99593 4.00001 4.01356 4.01833 4.04240 4.06290 4.08458 4.08943 4.10819 4.12704 4.13545 4.15370 4.16513 4.18010 4.19480 4.21532 4.23129 4.24223 4.25171 4.26258 4.27009 4.28326 4.30169 4.32206 4.33224 4.34052 4.35020 4.35454 4.36603 4.37936 4.39239 4.40438 4.41485 4.43145 4.44515 4.46633 4.47672 4.50517 4.50938 4.51187 4.52647 4.53158 4.54015 4.55547 4.55784 4.57951 4.59248 4.60042 4.61901 4.62912 4.66411 4.67806 4.69873 4.70650 4.71641 4.74880 4.75353 4.76714 4.77556 4.80351 4.82037 4.82708 4.85071 4.89233 4.90726 4.91951 4.93081 4.93668 4.99357 5.01761 5.03130 5.04422 5.05240 5.06676 5.07485 5.09884 5.10463 5.12290 5.13413 5.13963 5.15083 5.15462 5.17367 5.18442 5.22708 5.24695 5.25329 5.26831 5.29723 5.31301 5.34013 5.34528 5.36956 5.41190 5.43427 5.47092 5.48806 5.49396 5.49949 5.57802 5.59362 5.61448 5.62999 5.64920 5.65950 5.71263 5.72140 5.72728 5.73514 5.75430 5.79446 5.82042 5.83390 5.85134 5.86812 5.87926 5.88999 5.90529 5.94967 5.99013 6.07060 6.14023 6.16306 6.17140 6.28530 6.31316 6.34133 6.39182 6.46943 6.48472 6.50278 6.60869 7.12892 7.15631 7.17331 7.21034 7.23488 7.29193 7.31179 7.32603 7.33558 7.35044 7.38304 7.38497 7.40489 7.42341 7.43394 7.46483 7.52177 7.54315 7.56114 7.57446 7.61472 7.64302 7.67313 7.73888 7.74938 7.80032 7.83332 7.88259 7.94794 7.95837 8.02344 8.05186 8.06480 8.11245 8.13995 8.18395 8.19721 8.22797 8.32582 8.33116 8.40924 8.43906 8.44758 8.64745 10.01503 10.16990 10.39559 10.40299 10.43692 10.49322 10.52485 10.54856 10.55586 10.58909 10.65419 10.68779 10.76072 10.81394 10.82814 10.93076 10.96680 10.97763 11.03253 11.16603 11.31545 11.33816 11.41053 11.49377 11.57486 11.72445 14.32119 14.35509 14.40568 14.42214 14.46028 14.46997 14.56037 14.59512 14.60517 14.66144 14.82502 14.89304 15.09703 15.12234 15.43480 17.45368 17.94241 17.95359 24.28802 24.33898 24.37348 24.39263 24.50954 24.71379 25.21422 25.55437 25.95607 26.43305 28.00251 36.04872 36.15695 36.18930 36.27327 36.29045 50.21219 50.32217 50.44588 189.59253 216.03080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H -0.379183 -0.173958 -0.697353 -0.549654 -0.618465 -0.629043 -0.746238 -0.721283 -0.757027 0.482894 0.277391 1.663000 -0.394034 0.357539 1.001125 -0.191785 -0.277825 0.532844 0.176602 0.182940 0.190276 0.196582 0.180805 0.177946 0.181384 0.166438 0.166834 0.201250 -0.00000 8.3600 -12.3736 -0.9097 14.9608 -113.1094 -133.9359 -108.7156 4.6416 -10.4329 -7.5830 5.4776 -15.3490 9.8714 4.6416 -10.4329 -7.5830 103.9461 -99.0182 -3.7510 16.8626 7.8804 -58.8134 22.0982 -19.8626 -8.9680 -11.8546 -4266.3147 -1799.4926 -778.6886 145.9279 -83.4777 -12.1271 -79.2690 -18.1614 -10.3214 -1015.2251 -782.9284 -400.4432 -28.4926 -4.7694 -29.7535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 VALENTIN 2023-05-19T00:00:00.000 0 Single Point Thiamethoxam/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9463758 RMSD=2.808e-09 Dipole=0.3671563,5.8607063,-0.4031288 Quadrupole=4.2816274,-10.4515065,6.1698791,6.2554694,9.0256659,0.8852305 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -3.6586385405 -1.8297632148 1.7878501942 0 -2.1147932987 0.3090147573 0.3256189288 0 1.8995527781 3.3412572357 -0.2674793774 0 1.2726273383 -1.354167372 1.0787740546 0 1.926458076 -2.7656732275 -0.4518627707 0 0.8067296867 1.3941678907 -1.0449371256 0 2.6091072251 1.206817532 0.3987625608 0 1.9312402574 -0.6303277746 -0.950786644 0 -2.0740926976 -2.1931769789 -0.330070691 0 1.7152299794 -1.5889056694 -0.0760664217 0 0.6829080779 2.8401993081 -0.7675973072 0 1.7667350224 0.6545980821 -0.4732993065 0 -0.280544064 0.7688297897 -1.8269919356 0 2.3364213317 2.5801511064 0.8418516786 0 -1.1242609808 -0.1818613839 -1.033560866 0 3.6863025125 0.4669996294 1.059085887 0 -1.2433207697 -1.5262918712 -1.2086915536 0 -2.5776422465 -1.3604856916 0.5176683512 0 0.4804142553 3.3574888193 -1.7041579471 0 -0.1357527845 3.0071455838 -0.0589682176 0 0.1401420899 0.2287401632 -2.6750950529 0 -0.8816984479 1.5866485357 -2.2260850844 0 1.5787821911 2.5751958449 1.6321819932 0 3.2614280302 3.0209308559 1.2039370246 0 4.019921602 -0.3532892581 0.4270460113 0 3.347172742 0.0728723473 2.0188215898 0 4.522755567 1.1469078966 1.2186112999 0 -0.7261274265 -2.0850306748 -1.9755206346