Gaussian 16 GINC-ESTREMERA ALCAMI Optimization pyriftalid CONF2 gas EM64L-G16RevC.01 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 83 83 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C15H14N2O4S)] C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 304.2364999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3937,2.026,-.342;-2.2444,-1.6007,-1.581;-.2429,-.6998,-1.9862;4.7714,-.0737,-.365;1.3203,-2.3594,1.7573;2.6726,.8239,-.2999;.9265,-.3296,.7903;-3.4177,-1.3189,-.8252;-3.0739,-.068,-.0733;-1.7952,.3107,-.4209;-1.2047,1.4479,.1207;-1.2818,-.6663,-1.4048;-4.6123,-1.1727,-1.748;-3.8339,.6807,.8089;-1.9616,2.2022,1.0068;-3.2603,1.8248,1.3407;1.4284,.6708,.103;3.5055,-.1583,.0123;1.7681,-1.3104,1.0829;3.1063,-1.2861,.7185;5.1655,1.0553,-1.1282;-.0586,-2.4004,2.0823;-3.582,-2.1559,-.1375;-4.4729,-.3411,-2.4381;-4.7691,-2.0823,-2.3264;-5.5153,-.985,-1.167;-4.8415,.3913,1.0788;-1.5286,3.0882,1.4514;-3.8233,2.4347,2.0349;3.7861,-2.0896,.9578;4.6054,1.1288,-2.0607;6.22,.9075,-1.347;5.0351,1.9852,-.5739;-.1992,-3.3167,2.6501;-.6837,-2.4307,1.188;-.363,-1.545,2.686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437627/Gau-3366366.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437627/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyriftalid CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7616 1.7621 1.4238 1.353 1.191 1.3236 1.4186 1.325 1.4173 1.3168 1.3251 1.3134 1.3252 1.4995 1.5166 1.0957 1.3781 1.3844 1.3911 1.4786 1.3882 1.0896 1.0893 1.0901 1.3859 1.0826 1.3931 1.0818 1.082 1.3892 1.3871 1.0793 1.0903 1.087 1.0904 1.0871 1.0915 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.3612 112.362 118.0321 117.9308 115.8293 115.8876 104.0242 110.1949 107.7891 113.9095 110.9124 109.7229 108.3935 130.1544 121.4317 121.3534 107.9625 130.6805 123.448 118.9534 117.4657 122.522 107.2154 130.2609 110.9893 110.8507 110.1699 108.6273 108.1931 107.9123 117.633 121.6873 120.6796 120.9393 119.2839 119.7724 121.1639 119.7483 119.0855 112.8401 119.5735 127.5704 119.1155 118.1423 122.7415 118.9268 118.2721 122.8005 115.1524 122.4154 122.4297 111.7806 105.6366 111.836 109.5972 108.4183 109.5266 105.6623 111.7216 112.0834 109.2966 109.6282 108.3944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 -60.6807 123.6204 172.6417 -8.7005 -1.889 120.5895 -119.6978 -177.382 2.1807 -1.9782 177.7302 -59.3727 -178.5105 62.4068 2.614 -177.6796 -178.4102 62.8304 -59.0535 179.5401 1.013 179.7614 0.0671 179.8689 -1.6918 -178.9915 1.3161 0.8139 179.1541 -119.1832 59.1569 116.4434 -65.2165 -61.7866 59.0245 178.3996 54.6696 175.4807 -65.1442 179.6794 -59.5095 59.8655 179.7894 0.4163 1.2762 -178.0969 -178.5806 1.3538 -0.4266 179.5078 -176.9364 -1.1779 2.2772 178.0357 -1.5743 177.9424 179.1317 -1.3515 176.2469 -4.5204 0.2911 179.5239 -0.4603 -179.9084 179.6045 0.1564 0.5267 179.9783 -178.7024 0.7493 179.9875 -0.5835 -0.3153 179.1136 179.8903 0.4614 -0.4154 -179.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 598 A 576 A 918 598 1991.3018780940 36 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= 576 RedAO= T EigKep= 1.17D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.71D-07 NBFU= 574 Berny optimization. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.00820 0.00928 0.01012 0.01428 0.01452 0.01583 0.01807 0.01882 0.02073 0.02117 0.02208 0.02238 0.02240 0.02254 0.02286 0.02330 0.02436 0.02607 0.02700 0.02741 0.02969 0.04570 0.04995 0.05215 0.05758 0.05785 0.05814 0.07165 0.08670 0.10228 0.10259 0.10766 0.10772 0.14230 0.15845 0.15942 0.15976 0.15997 0.15998 0.15998 0.16000 0.16001 0.16001 0.16014 0.16028 0.16054 0.16173 0.20902 0.22121 0.23198 0.23666 0.23775 0.24394 0.24851 0.24973 0.24997 0.24998 0.25012 0.25114 0.25199 0.25781 0.26540 0.29179 0.29368 0.30294 0.30940 0.34149 0.34444 0.34555 0.34768 0.34774 0.34793 0.34841 0.34891 0.35113 0.35153 0.35237 0.35706 0.35761 0.35803 0.36115 0.37177 0.39715 0.41925 0.42780 0.43037 0.44710 0.46484 0.46722 0.47174 0.47886 0.48164 0.50042 0.52782 0.57363 0.59870 0.60798 0.61329 0.62535 0.64215 1.08310 -7.32029273e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.37487 3.37897 2.73466 2.60168 2.26296 2.53295 2.71815 2.53676 2.71524 2.51142 2.52437 2.50196 2.52452 2.84511 2.87679 2.07065 2.62373 2.62674 2.64832 2.80801 2.63944 2.06361 2.06224 2.06581 2.63272 2.04838 2.64419 2.04712 2.04869 2.63500 2.62874 2.03936 2.06244 2.05663 2.06266 2.05678 2.06444 2.06242 1.78980 1.94925 2.05704 2.05260 2.01512 2.01873 1.81606 1.91316 1.86288 2.00502 1.93310 1.92544 1.89885 2.26153 2.12270 2.11201 1.88782 2.28331 2.16536 2.06682 2.05016 2.12750 1.87216 2.28347 1.92255 1.92379 1.92064 1.90079 1.89781 1.89778 2.05453 2.11927 2.10939 2.11373 2.07969 2.08961 2.11271 2.09170 2.07863 1.96731 2.08792 2.22777 2.08190 2.05462 2.14664 2.07579 2.06132 2.14607 2.01151 2.13450 2.13703 1.93282 1.83144 1.93420 1.93075 1.90442 1.92971 1.83238 1.92901 1.93896 1.92506 1.93086 1.90688 -1.02988 2.15717 3.05367 -0.10688 -0.01502 2.13768 -2.06019 -3.10138 0.03031 -0.02658 3.10701 -1.04159 -3.12541 1.07447 0.09322 -3.04881 -3.13678 1.07076 -1.04906 3.13287 0.01208 -3.14031 0.00973 3.13039 -0.03328 -3.10837 0.03368 -0.00743 3.11823 -2.09900 1.02667 1.98836 -1.16917 -1.06605 1.03190 3.12489 0.97086 3.06881 -1.12139 -3.11253 -1.01458 1.07841 -3.12462 0.02523 0.03140 -3.10195 -3.13082 0.01135 -0.00694 3.13523 -3.12756 -0.03102 0.00368 3.10021 -0.03448 3.09600 3.11645 -0.03625 3.10688 -0.05367 0.00773 3.13036 -0.01651 -3.13950 3.12451 0.00152 0.01615 3.13927 -3.10638 0.01675 -3.14113 -0.01796 -0.00786 3.11532 3.12688 0.00374 -0.01517 -3.13831 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00000 0.00002 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 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-0.00003 -0.00007 -0.00008 -0.00006 -0.00007 -0.00009 -0.00007 -0.00026 -0.00006 0.00001 0.00021 0.00028 0.00030 -0.00005 -0.00003 0.00011 0.00004 -0.00015 -0.00022 -0.00017 -0.00018 0.00006 0.00005 -0.00010 -0.00010 -0.00004 -0.00003 0.00006 -0.00005 0.00004 -0.00007 -0.00001 0.00010 -0.00002 0.00009 -0.00008 -0.00005 -0.00000 0.00002 0.00030 0.00028 -0.00006 -0.00009 3.37487 3.37903 2.73460 2.60163 2.26299 2.53303 2.71807 2.53683 2.71519 2.51148 2.52442 2.50199 2.52459 2.84517 2.87685 2.07064 2.62374 2.62672 2.64827 2.80796 2.63948 2.06361 2.06223 2.06579 2.63275 2.04837 2.64416 2.04712 2.04869 2.63497 2.62871 2.03935 2.06245 2.05663 2.06267 2.05679 2.06444 2.06242 1.78988 1.94925 2.05707 2.05266 2.01508 2.01869 1.81606 1.91319 1.86290 2.00494 1.93315 1.92544 1.89882 2.26155 2.12270 2.11206 1.88782 2.28327 2.16541 2.06682 2.05011 2.12753 1.87218 2.28343 1.92252 1.92375 1.92059 1.90082 1.89785 1.89784 2.05450 2.11928 2.10941 2.11375 2.07969 2.08959 2.11272 2.09171 2.07861 1.96726 2.08795 2.22779 2.08189 2.05459 2.14668 2.07581 2.06127 2.14611 2.01150 2.13451 2.13702 1.93286 1.83146 1.93424 1.93073 1.90436 1.92968 1.83239 1.92903 1.93900 1.92505 1.93083 1.90685 -1.02961 2.15752 3.05352 -0.10718 -0.01539 2.13722 -2.06063 -3.10103 0.03066 -0.02664 3.10703 -1.04156 -3.12539 1.07449 0.09354 -3.04884 -3.13688 1.07065 -1.04917 3.13265 0.01203 -3.14018 0.00978 3.13056 -0.03329 -3.10867 0.03375 -0.00717 3.11819 -2.09873 1.02663 1.98865 -1.16917 -1.06609 1.03185 3.12486 0.97079 3.06873 -1.12145 -3.11260 -1.01466 1.07834 -3.12488 0.02517 0.03140 -3.10173 -3.13054 0.01165 -0.00699 3.13520 -3.12744 -0.03099 0.00353 3.09999 -0.03465 3.09582 3.11651 -0.03619 3.10678 -0.05377 0.00769 3.13033 -0.01645 -3.13955 3.12455 0.00145 0.01614 3.13937 -3.10639 0.01684 -3.14121 -0.01801 -0.00786 3.11534 3.12718 0.00401 -0.01523 -3.13840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.001757 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.621128e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7859 1.7881 1.4471 1.3768 1.1975 1.3404 1.4384 1.3424 1.4368 1.329 1.3358 1.324 1.3359 1.5056 1.5223 1.0957 1.3884 1.39 1.4014 1.4859 1.3967 1.092 1.0913 1.0932 1.3932 1.084 1.3992 1.0833 1.0841 1.3944 1.3911 1.0792 1.0914 1.0883 1.0915 1.0884 1.0925 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.5482 111.6837 117.8597 117.6056 115.4578 115.6649 104.0525 109.616 106.7349 114.8793 110.7587 110.3194 108.7963 129.5759 121.6216 121.0094 108.1643 130.8242 124.0657 118.4202 117.4655 121.8969 107.2667 130.8334 110.1539 110.2252 110.0444 108.9074 108.7366 108.7347 117.7159 121.4251 120.859 121.108 119.1572 119.7259 121.0492 119.8455 119.0969 112.7187 119.6289 127.642 119.284 117.7209 122.9935 118.9339 118.1052 122.9609 115.251 122.2977 122.4426 110.7422 104.9336 110.8216 110.6236 109.1149 110.5642 104.9878 110.524 111.0942 110.2977 110.6299 109.2564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 -59.0078 123.597 174.9622 -6.1235 -0.8606 122.48 -118.0405 -177.696 1.7369 -1.523 178.0187 -59.679 -179.0728 61.5627 5.3414 -174.6838 -179.7243 61.3498 -60.1067 179.5 0.6919 -179.9264 0.5573 179.3582 -1.9067 -178.0968 1.9297 -0.4255 178.6616 -120.2636 58.8236 113.9244 -66.9884 -61.0802 59.1234 179.043 55.6262 175.8298 -64.2506 -178.3346 -58.131 61.7886 -179.0273 1.4453 1.7989 -177.7284 -179.3827 0.6505 -0.3975 179.6356 -179.1957 -1.7776 0.2108 177.6289 -1.9757 177.3879 178.5596 -2.0767 178.0111 -3.0753 0.4429 179.3565 -0.9459 -179.8798 179.0211 0.0872 0.9253 179.867 -177.9822 0.9595 -179.9737 -1.029 -0.4504 178.4944 179.1571 0.2141 -0.8691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0381959711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 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0.4832335 0.1782574 0.1608423 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= 590 590 590 590 590 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.32D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.09D-07 NBFU= 574 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= 591 591 591 591 591 MxSgAt= 36 MxSgA2= 36. 1 -1.64691689e+00 -1.04751830e-01 -1.21932267e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003008741 0.012479867 -0.004204698 -0.001568062 -0.015372037 -0.009696554 0.012803709 -0.001722505 -0.008068377 0.011719248 -0.006264903 0.000462456 0.002838355 -0.011849105 0.005821004 0.004932060 0.008764737 -0.006223186 -0.010455007 -0.001491486 0.004310379 -0.009815027 0.000645791 0.006391407 -0.003596915 -0.001579694 0.001701829 0.002055148 -0.001577728 -0.001591554 -0.001113029 0.001628566 -0.000199532 0.000414713 0.008397775 0.005869013 -0.004209032 -0.000971252 -0.002810013 -0.005325027 -0.002015588 0.001287538 0.000335298 0.004681138 0.003163971 -0.002487397 0.003546942 0.003390109 -0.001865132 0.002207043 -0.000914334 -0.005106437 -0.004710697 0.004099644 0.007712120 0.003365724 -0.003460287 0.003240024 -0.004328599 0.001419121 0.006019797 0.009127320 -0.006871622 -0.011748358 -0.002629863 0.003848761 0.001206531 -0.000798625 -0.000023783 0.001488183 0.001378079 -0.000844279 0.000911763 -0.001689929 -0.000738089 -0.001408632 0.000687637 0.001853613 -0.000985863 -0.000613621 0.000074903 0.000470487 0.000910018 0.000453115 -0.000784023 0.000896883 0.001115338 0.000019436 -0.000026274 -0.000105296 -0.001807749 -0.001078984 -0.000502154 0.001454450 -0.001171108 0.000287892 -0.001135052 0.000359361 0.001804701 0.000825924 -0.001495262 0.000639662 0.000825310 0.000543912 -0.002102246 0.001129444 0.001766464 0.000361546 0.015372037 0.004651644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.96190550949 -1388.96191921645 -0.000013706961 -1388.96191889751 0.000000318938 -1388.96191945048 -0.000000552974 -1388.96191947090 -0.000000020413 -1388.96191947431 -0.000000003411 -1388.96191947472 -0.000000000414 -1388.96191947474 -0.000000000019 -1388.96191947485 -0.000000000109 -1388.96191947468 0.000000000165 -1388.96191947478 -0.000000000094 -1388.96191947 11 1.384508196711e+03 -7.211715644446e+03 2.462450981383e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323894339 LenY= 11323536137 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) PT33856.800S Sat Aug 3 10:25:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.037251 -0.008118 -0.222897 -0.153683 -0.154490 0.012905 0.068464 -0.026011 0.134650 0.672196 0.103505 -0.094507 -0.544795 -0.586772 -0.120946 -0.168295 -0.725315 0.113571 0.259071 -0.248361 -0.244151 -0.167866 0.180999 0.167826 0.167650 0.146269 0.121721 0.150635 0.136759 0.133204 0.163966 0.154055 0.156777 0.154678 0.148354 0.156203 -0.00000 -88.86704 -19.17096 -19.16917 -19.16755 -19.11290 -14.31453 -14.31402 -10.30680 -10.28240 -10.28199 -10.27892 -10.26053 -10.23520 -10.22764 -10.22295 -10.21311 -10.20955 -10.20778 -10.20623 -10.20307 -10.18703 -10.17725 -7.95328 -5.91735 -5.91305 -5.90721 -1.11166 -1.09512 -1.09027 -1.03586 -0.99329 -0.89921 -0.89319 -0.82955 -0.80944 -0.79485 -0.77938 -0.74266 -0.73845 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2.13921 2.15269 2.17790 2.18344 2.19955 2.21574 2.24081 2.26380 2.28355 2.29194 2.29835 2.33974 2.35042 2.35535 2.37157 2.38029 2.40068 2.43906 2.44398 2.45582 2.46278 2.47580 2.49684 2.50956 2.51478 2.52839 2.53652 2.54065 2.54720 2.55815 2.57071 2.59313 2.61123 2.61590 2.62554 2.64836 2.67304 2.68137 2.69177 2.70773 2.70841 2.71949 2.72533 2.74350 2.74496 2.75279 2.75924 2.76348 2.76993 2.78708 2.78862 2.80189 2.80806 2.81657 2.82681 2.84025 2.84968 2.85537 2.86528 2.87246 2.87963 2.91078 2.93269 2.94503 2.95502 2.96659 2.98571 3.00132 3.01483 3.05423 3.05624 3.07494 3.09079 3.10106 3.10457 3.12234 3.14165 3.17950 3.18552 3.18844 3.20226 3.20773 3.22887 3.24466 3.30543 3.33037 3.33706 3.35267 3.38483 3.40232 3.40420 3.41182 3.43388 3.47161 3.52505 3.55286 3.57256 3.62962 3.67588 3.69349 3.77217 3.77459 3.79220 3.79320 3.80007 3.80473 3.80785 3.88920 3.91007 3.94260 3.96969 3.98552 3.98814 4.01033 4.07716 4.08132 4.11684 4.13083 4.18761 4.21262 4.29420 4.30488 4.33083 4.41681 4.59464 4.82710 4.88326 5.00831 5.03171 5.08448 5.11996 5.24038 5.27475 5.37471 5.39560 5.40819 5.67692 5.76267 5.83527 5.92722 8.04778 17.39496 17.56970 17.60657 23.53679 23.72381 23.80333 23.88493 23.90339 23.91505 23.91806 23.93139 23.93771 23.94662 23.94848 24.04752 24.07340 24.10465 24.15930 35.63597 35.70344 49.92360 49.94596 49.98175 50.07531 189.23117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.052439 -0.014370 -0.216768 -0.166043 -0.166011 0.015140 0.075313 -0.051285 0.208482 0.823278 0.063838 -0.132975 -0.572607 -0.640162 -0.201118 -0.175391 -0.695400 0.118990 0.238595 -0.221274 -0.238275 -0.172890 0.186268 0.169624 0.168200 0.146263 0.123595 0.152586 0.138868 0.136073 0.165337 0.156367 0.158986 0.156736 0.155787 0.158680 -0.00000 -1.61115234e+00 -2.33224522e-01 -1.25958507e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0951 -0.5928 -3.2015 5.2318 -107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913 18.4690 -5.9601 -12.5090 -5.2679 7.5812 -1.4913 -11.5676 18.9518 -7.6747 -6.4256 -13.1245 18.9675 0.1289 -7.8881 -15.7394 -9.1737 -5898.5751 -1870.8689 -1121.7419 -235.8369 152.2325 -25.3713 3.5463 21.7134 -12.9901 -1366.8304 -1215.9508 -476.0813 2.2205 42.8037 6.8953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1388.9619195 2.23E-9 1.508E-5 13.8673488,-4.4492973,-9.4180516,4.01505,-5.1479785,-1.6290844 C01 [X(C15H14N2O4S1)] -1.6637748 0.3016408 1.1737232 -0.000008235 0.000012424 0.000001338 0.000006913 0.000003015 0.000014264 0.000009326 0.000003481 -0.000007677 0.000044690 0.000010637 -0.000010426 -0.000010048 -0.000026118 0.000038871 0.000010974 0.000024338 -0.000016541 -0.000024919 0.000022852 0.000003414 0.000015888 -0.000012940 -0.000005921 -0.000004026 0.000014624 0.000020548 0.000009498 0.000007502 0.000007570 0.000000564 -0.000024297 -0.000025314 -0.000034228 0.000012684 0.000018039 -0.000026723 0.000008941 -0.000015374 -0.000001661 -0.000008898 -0.000014842 -0.000024121 0.000001778 0.000004556 0.000019684 0.000004295 0.000000646 -0.000002535 -0.000020558 0.000004023 -0.000046093 -0.000034751 0.000027627 0.000051998 0.000007399 -0.000050123 -0.000003513 0.000007897 0.000003717 -0.000003537 -0.000017850 0.000006622 0.000004611 -0.000001619 -0.000005930 -0.000001970 -0.000001073 -0.000005724 0.000003381 -0.000001162 0.000003733 0.000006462 0.000004185 0.000003731 0.000009223 0.000000261 0.000001866 0.000003797 -0.000000189 0.000001506 -0.000000644 -0.000003026 0.000000867 0.000000048 0.000002173 -0.000002726 -0.000003444 -0.000000127 -0.000002580 0.000001984 0.000004332 0.000000282 -0.000001511 0.000000402 0.000000199 0.000001334 0.000001889 -0.000003675 0.000000621 0.000000906 -0.000000975 -0.000000412 0.000001264 0.000005609 -0.000003374 -0.000004670 -0.000001202 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4146,2.0625,-.4087;-2.2962,-1.6399,-1.5253;-.2989,-.7293,-2.0288;4.8468,-.0513,-.2928;1.3038,-2.4087,1.6605;2.7218,.8526,-.3002;.9298,-.3338,.724;-3.4563,-1.3291,-.718;-3.0928,-.0357,-.0383;-1.8154,.3352,-.4363;-1.2131,1.4982,.0622;-1.321,-.6753,-1.4072;-4.6924,-1.2617,-1.604;-3.8388,.7446,.8373;-1.9608,2.2848,.9414;-3.2581,1.9174,1.3153;1.4544,.6866,.0635;3.5503,-.1401,.0354;1.7746,-1.3239,1.0252;3.129,-1.2851,.7105;5.2763,1.1083,-1.0274;-.1144,-2.4907,1.8764;-3.5568,-2.1378,.0145;-4.5768,-.4742,-2.3517;-4.8433,-2.2144,-2.1143;-5.5761,-1.0439,-.9984;-4.838,.4549,1.1414;-1.518,3.1844,1.3516;-3.8084,2.551,2.0016;3.8036,-2.0912,.9552;4.7464,1.1814,-1.9787;6.3414,.9571,-1.1926;5.1033,2.0189,-.451;-.2651,-3.4318,2.402;-.6471,-2.4998,.9226;-.4691,-1.6527,2.4788; Gaussian 16 GINC-ESTREMERA ALCAMI Optimization pyriftalid CONF2 gas EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4146,2.0625,-.4087;-2.2962,-1.6399,-1.5253;-.2989,-.7293,-2.0288;4.8468,-.0513,-.2928;1.3038,-2.4087,1.6605;2.7218,.8526,-.3002;.9298,-.3338,.724;-3.4563,-1.3291,-.718;-3.0928,-.0357,-.0383;-1.8154,.3352,-.4363;-1.2131,1.4982,.0622;-1.321,-.6753,-1.4072;-4.6924,-1.2617,-1.604;-3.8388,.7446,.8373;-1.9608,2.2848,.9414;-3.2581,1.9174,1.3153;1.4544,.6866,.0635;3.5503,-.1401,.0354;1.7746,-1.3239,1.0252;3.129,-1.2851,.7105;5.2763,1.1083,-1.0274;-.1144,-2.4907,1.8764;-3.5568,-2.1378,.0145;-4.5768,-.4742,-2.3517;-4.8433,-2.2144,-2.1143;-5.5761,-1.0439,-.9984;-4.838,.4549,1.1414;-1.518,3.1844,1.3516;-3.8084,2.551,2.0016;3.8036,-2.0912,.9552;4.7464,1.1814,-1.9787;6.3414,.9571,-1.1926;5.1033,2.0189,-.451;-.2651,-3.4318,2.402;-.6471,-2.4998,.9226;-.4691,-1.6527,2.4788; Optimization pyriftalid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7859 1.7881 1.4471 1.3768 1.1975 1.3404 1.4384 1.3424 1.4368 1.329 1.3358 1.324 1.3359 1.5056 1.5223 1.0957 1.3884 1.39 1.4014 1.4859 1.3967 1.092 1.0913 1.0932 1.3932 1.084 1.3992 1.0833 1.0841 1.3944 1.3911 1.0792 1.0914 1.0883 1.0915 1.0884 1.0925 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.5482 111.6837 117.8597 117.6056 115.4578 115.6649 104.0525 109.616 106.7349 114.8793 110.7587 110.3194 108.7963 129.5759 121.6216 121.0094 108.1643 130.8242 124.0657 118.4202 117.4655 121.8969 107.2667 130.8334 110.1539 110.2252 110.0444 108.9074 108.7366 108.7347 117.7159 121.4251 120.859 121.108 119.1572 119.7259 121.0492 119.8455 119.0969 112.7187 119.6289 127.642 119.284 117.7209 122.9935 118.9339 118.1052 122.9609 115.251 122.2977 122.4426 110.7422 104.9336 110.8216 110.6236 109.1149 110.5642 104.9878 110.524 111.0942 110.2977 110.6299 109.2564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00280 0.00446 0.00487 0.00524 0.00741 0.00941 0.01060 0.01161 0.01299 0.01513 0.01590 0.01644 0.01853 0.01934 0.01983 0.02115 0.02369 0.02410 0.02603 0.02814 0.04083 0.04327 0.04372 0.04468 0.04599 0.05087 0.05221 0.05787 0.07054 0.07631 0.08359 0.08471 0.08477 0.08543 0.09849 0.11080 0.11426 0.11949 0.12289 0.12493 0.12809 0.12871 0.14662 0.15584 0.15879 0.16839 0.17011 0.17441 0.18508 0.18659 0.18690 0.18859 0.18909 0.19249 0.19779 0.20740 0.21283 0.22353 0.22495 0.23254 0.23351 0.23674 0.24840 0.25511 0.26657 0.27653 0.28440 0.30103 0.31105 0.32122 0.32903 0.33253 0.33345 0.33439 0.33558 0.33616 0.33736 0.33938 0.34232 0.34346 0.34452 0.35536 0.35556 0.35650 0.35865 0.35979 0.36174 0.37019 0.39825 0.40486 0.41552 0.42775 0.45348 0.46097 0.48817 0.50072 0.51416 0.51495 0.53516 0.56660 0.60421 0.88837 Angle between quadratic step and forces= 72.15 degrees. 1 2 0.00074302 0.00000023 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.37487 3.37897 2.73466 2.60168 2.26296 2.53295 2.71815 2.53676 2.71524 2.51142 2.52437 2.50196 2.52452 2.84511 2.87679 2.07065 2.62373 2.62674 2.64832 2.80801 2.63944 2.06361 2.06224 2.06581 2.63272 2.04838 2.64419 2.04712 2.04869 2.63500 2.62874 2.03936 2.06244 2.05663 2.06266 2.05678 2.06444 2.06242 1.78980 1.94925 2.05704 2.05260 2.01512 2.01873 1.81606 1.91316 1.86288 2.00502 1.93310 1.92544 1.89885 2.26153 2.12270 2.11201 1.88782 2.28331 2.16536 2.06682 2.05016 2.12750 1.87216 2.28347 1.92255 1.92379 1.92064 1.90079 1.89781 1.89778 2.05453 2.11927 2.10939 2.11373 2.07969 2.08961 2.11271 2.09170 2.07863 1.96731 2.08792 2.22777 2.08190 2.05462 2.14664 2.07579 2.06132 2.14607 2.01151 2.13450 2.13703 1.93282 1.83144 1.93420 1.93075 1.90442 1.92971 1.83238 1.92901 1.93896 1.92506 1.93086 1.90688 -1.02988 2.15717 3.05367 -0.10688 -0.01502 2.13768 -2.06019 -3.10138 0.03031 -0.02658 3.10701 -1.04159 -3.12541 1.07447 0.09322 -3.04881 -3.13678 1.07076 -1.04906 3.13287 0.01208 -3.14031 0.00973 3.13039 -0.03328 -3.10837 0.03368 -0.00743 3.11823 -2.09900 1.02667 1.98836 -1.16917 -1.06605 1.03190 3.12489 0.97086 3.06881 -1.12139 -3.11253 -1.01458 1.07841 -3.12462 0.02523 0.03140 -3.10195 -3.13082 0.01135 -0.00694 3.13523 -3.12756 -0.03102 0.00368 3.10021 -0.03448 3.09600 3.11645 -0.03625 3.10688 -0.05367 0.00773 3.13036 -0.01651 -3.13950 3.12451 0.00152 0.01615 3.13927 -3.10638 0.01675 -3.14113 -0.01796 -0.00786 3.11532 3.12688 0.00374 -0.01517 -3.13831 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00000 0.00002 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00052 0.00053 -0.00009 -0.00004 0.00007 0.00006 0.00007 0.00057 0.00029 -0.00058 -0.00060 -0.00061 -0.00021 -0.00001 0.00009 0.00004 0.00021 -0.00001 -0.00029 0.00000 0.00050 0.00006 0.00060 0.00016 0.00060 0.00016 -0.00003 -0.00004 -0.00002 -0.00014 -0.00016 -0.00013 -0.00005 -0.00007 -0.00004 -0.00045 -0.00021 -0.00005 0.00019 0.00047 0.00050 -0.00002 0.00001 0.00020 0.00007 -0.00010 -0.00023 -0.00018 -0.00018 0.00008 0.00009 -0.00013 -0.00016 -0.00001 -0.00004 0.00008 -0.00004 0.00004 -0.00007 -0.00006 0.00005 -0.00003 0.00008 -0.00010 -0.00007 -0.00005 -0.00002 0.00031 0.00028 0.00003 -0.00001 3.37486 3.37905 2.73461 2.60164 2.26299 2.53306 2.71809 2.53686 2.71522 2.51148 2.52440 2.50196 2.52459 2.84515 2.87688 2.07063 2.62375 2.62669 2.64824 2.80791 2.63949 2.06360 2.06223 2.06578 2.63276 2.04837 2.64413 2.04712 2.04869 2.63495 2.62867 2.03935 2.06244 2.05663 2.06267 2.05678 2.06443 2.06241 1.78993 1.94923 2.05705 2.05262 2.01506 2.01867 1.81606 1.91317 1.86289 2.00483 1.93328 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0.01683 -3.14124 -0.01803 -0.00791 3.11530 3.12719 0.00402 -0.01514 -3.13832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.002429 0.000743 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.181820e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1975.8329095844 36 36 36 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 -0.0383627064 0.000000 4.722582 0.000000 3.305780 2.252056 0.000000 4.911853 7.420649 5.472879 0.000000 5.006383 4.868348 4.358909 4.682508 0.000000 2.607476 5.735391 3.823082 2.309270 4.060999 0.000000 2.700167 4.143974 3.040460 4.056733 2.306931 2.380828 0.000000 5.155776 1.447119 3.470866 8.411624 5.429664 6.565359 4.723090 0.000000 4.103859 2.327857 3.499848 7.943750 5.277057 5.887977 4.105053 1.505565 0.000000 2.820876 2.306053 2.443155 6.675007 4.653511 4.568724 3.054542 2.354035 1.388419 0.000000 1.785906 3.679808 3.189048 6.264945 4.914594 4.003967 2.895908 3.692454 2.428282 1.401430 0.000000 3.391839 1.376750 1.197508 6.298683 4.393733 4.461462 3.118436 2.337061 2.328522 1.485933 2.625784 0.000000 6.209650 2.427098 4.445926 9.704684 6.922927 7.819275 6.155435 1.522333 2.552005 3.491443 4.743269 3.427647 0.000000 4.623859 3.694216 4.787227 8.794878 6.088265 6.659352 4.890274 2.620199 1.390012 2.425609 2.839500 3.659613 3.273199 0.000000 2.741293 4.647640 4.546350 7.302369 5.762292 5.051725 3.906423 4.248575 2.761603 2.391745 1.396731 3.832411 5.149581 2.430992 0.000000 4.059815 4.652796 5.190877 8.494234 6.296451 6.285190 4.791256 3.835756 2.382098 2.766403 2.434790 4.229207 4.548158 1.393178 1.399244 0.000000 1.788075 4.690883 3.075232 3.489974 3.486292 1.328988 1.323980 5.365532 4.605397 3.326455 2.788232 3.423548 6.660303 5.349744 3.871525 5.028904 0.000000 3.857614 6.234318 4.407321 1.340380 3.582505 1.335841 2.716401 7.146557 6.644336 5.407333 5.037302 5.108496 8.478616 7.484891 6.088781 7.226750 2.253199 0.000000 3.920900 4.814193 3.738971 3.577054 1.342396 2.718722 1.335918 5.513691 5.146093 4.216266 4.221137 3.989952 6.981278 5.985302 5.194552 5.993207 2.251599 2.352499 0.000000 4.452792 5.878641 4.423100 2.340879 2.344461 2.399457 2.396223 6.738637 6.390103 5.328079 5.198198 4.965821 8.156734 7.258519 6.221285 7.170615 2.666602 1.394384 1.391068 0.000000 4.992994 8.071207 5.955124 1.438381 5.947760 2.668282 4.903084 9.071700 8.504723 7.158249 6.591816 6.844745 10.262789 9.310988 7.591895 8.887088 3.996889 2.380646 4.731965 3.655133 0.000000 5.121819 4.129885 4.288002 5.938822 1.436844 4.894869 2.658994 4.387311 4.308621 4.028378 4.517734 3.941230 5.880627 5.041643 5.204746 5.443281 3.980348 4.726984 2.377836 3.651367 7.102479 0.000000 5.795997 2.051334 4.095432 8.664246 5.138900 6.961571 4.887466 1.095741 2.153322 3.057989 4.326203 3.026353 2.162554 3.010831 4.792318 4.269199 5.752597 7.382547 5.487054 6.775856 9.468247 3.929577 0.000000 5.926596 2.691261 4.297660 9.655243 7.377139 7.696769 6.308960 2.157671 2.783223 3.456772 4.586111 3.396043 1.092017 3.492893 5.029986 4.572305 6.599779 8.477026 7.243357 8.331601 10.066950 6.469677 3.067071 0.000000 6.988977 2.676618 4.781595 10.094286 7.216141 8.362331 6.702273 2.158028 3.481393 4.299260 5.630170 3.908347 1.091292 4.298464 6.155402 5.598790 7.267704 8.909269 7.378675 8.508845 10.706455 6.193838 2.488419 1.776441 0.000000 6.773849 3.374918 5.385972 10.493788 7.500983 8.540462 6.767334 2.157157 2.846836 4.044749 5.159713 4.290494 1.093177 3.096263 5.283301 4.415334 7.317780 9.229052 7.629234 8.874528 11.063789 6.339361 2.509961 1.776080 1.775470 0.000000 5.707619 4.237957 5.661809 9.803561 6.796484 7.706371 5.836445 2.923886 2.162923 3.411684 3.923427 4.487970 3.241131 1.083954 3.415691 2.159880 6.388312 8.481818 6.848710 8.166267 10.364915 5.615182 3.103854 3.623982 4.210064 2.714728 0.000000 2.844693 5.670608 5.313257 7.327009 6.272236 5.112918 4.331691 5.330239 3.844635 3.376857 2.144467 4.748330 6.211234 3.406273 1.083292 2.152816 4.090651 6.202618 5.592220 6.479413 7.492218 5.869638 5.854106 6.037912 7.226105 6.314148 4.303092 0.000000 4.886916 5.682388 6.270692 9.324677 7.130922 7.129311 5.692548 4.751348 3.371173 3.850385 3.406675 5.311865 5.321491 2.149318 2.146752 1.084119 5.910131 8.078285 6.865764 8.031892 9.684494 6.251473 5.098757 5.356683 6.381282 5.004795 2.488712 2.463649 0.000000 5.531598 6.600322 5.252569 2.609037 2.616712 3.378228 3.376456 7.489061 7.264460 6.276691 6.232828 5.817803 8.911730 8.152359 7.237259 8.128101 3.745663 2.171870 2.170340 1.079183 4.041899 4.044564 7.420401 9.153236 9.176286 9.637982 9.010831 7.503901 8.977066 0.000000 4.691005 7.600218 5.395229 2.090944 6.163139 2.650320 4.916021 8.670387 8.166972 6.793545 6.307194 6.370793 9.756994 9.045708 7.398020 8.687010 3.905429 2.689534 4.912397 3.991426 1.091396 7.209236 9.161483 9.476411 10.174030 10.604962 10.105613 7.371933 9.534306 4.495193 0.000000 6.079744 9.025687 6.901948 2.014993 6.696728 3.729385 5.884342 10.072046 9.556267 8.215367 7.677059 7.837266 11.262142 10.382707 8.674281 9.968067 5.053050 3.240680 5.565719 4.355280 1.088321 7.936170 10.440762 11.072468 11.662066 12.085803 11.431489 8.555939 10.759274 4.510613 1.792298 0.000000 4.689086 8.324270 6.263086 2.092005 6.204690 2.655950 4.932966 9.194916 8.459785 7.120652 6.358528 7.031666 10.394540 9.123772 7.204907 8.546531 3.918389 2.703634 4.943050 4.020345 1.091512 7.278539 9.617278 10.175124 10.937140 11.123326 10.188782 6.960551 9.258326 4.534259 1.778410 1.791751 0.000000 6.208790 4.770778 5.190043 6.694904 2.014451 5.880503 3.720299 4.933488 5.048199 4.964833 5.538784 4.819016 6.352815 5.715031 6.139086 6.225149 5.038530 5.567177 3.240236 4.357722 7.942401 1.088403 4.267307 7.066553 6.545059 6.743200 6.132497 6.815205 6.964862 4.521586 8.098608 8.708009 8.165124 0.000000 4.869710 3.074364 3.459306 6.136406 2.087736 4.907540 2.686508 3.457449 3.602332 3.353945 4.128538 3.034960 4.927622 4.551974 4.961754 5.146194 3.912517 4.896246 2.694004 3.972349 7.204749 1.092454 3.069586 5.501595 5.187678 5.486789 5.132507 5.766521 6.055510 4.469484 7.145520 8.078543 7.441242 1.789699 0.000000 4.787578 4.401318 4.604359 6.205266 2.093896 4.917484 2.602952 4.387190 3.979240 3.776514 4.039980 4.096545 5.887128 4.449274 4.482477 4.677339 3.873749 4.941022 2.693562 4.025998 7.275105 1.091384 3.980232 6.449518 6.367486 6.208253 5.031736 5.076220 5.389780 4.557361 7.423118 8.165346 7.288038 1.792423 1.780729 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5148,-2.1147,.1619;-2.3565,1.3743,1.535;-.3482,.4788,2.0212;4.8744,.133,.4219;1.3232,2.5653,-1.4216;2.7822,-.8309,.2601;.9874,.3971,-.709;-3.4769,1.1106,.6578;-3.0467,-.0969,-.1318;-1.772,-.4669,.2756;-1.1138,-1.5557,-.3121;-1.3458,.4562,1.3592;-4.7398,.9179,1.4857;-3.7352,-.8083,-1.1075;-1.8038,-2.273,-1.2921;-3.0991,-1.9094,-1.6766;1.5232,-.6678,-.1329;3.5877,.2149,.0555;1.8082,1.4373,-.879;3.1515,1.4083,-.5189;5.3173,-1.0806,1.0544;-.0887,2.6256,-1.6816;-3.5794,1.9849,.0054;-4.6236,.0636,2.156;-4.9403,1.81,2.0813;-5.5942,.735,.8287;-4.7326,-.52,-1.419;-1.317,-3.1134,-1.772;-3.6037,-2.4878,-2.4422;3.8064,2.2548,-.6573;4.7575,-1.2641,1.9732;6.3702,-.9144,1.2737;5.195,-1.9339,.3849;-.2529,3.6094,-2.1173;-.6539,2.5234,-.7524;-.3939,1.8414,-2.3767; 0.4832335 0.1782574 0.1608423 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= 576 RedAO= T EigKep= 1.32D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.09D-07 NBFU= 574 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= 591 591 591 591 591 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96191947470 -1388.96191947468 0.000000000022 -1388.96191947 2 1.384508196491e+03 -7.211715642812e+03 2.462450979968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323894339 LenY= 11323536137 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 790000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.35% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.19D+02 5.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 7.87D+01 1.02D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 8.87D-01 1.33D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 4.41D-03 7.36D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.41D-05 2.62D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 2.82D-08 1.02D-05. 51 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 3.72D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.94D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 695 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.477 -7.061 211.219 28.322 5.894 168.238 418.233 -14.289 347.591 60.597 8.661 274.782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27638.400S Sat Aug 3 11:23:14 2024 -88.86704 -19.17096 -19.16917 -19.16755 -19.11290 -14.31453 -14.31402 -10.30680 -10.28240 -10.28199 -10.27892 -10.26053 -10.23520 -10.22764 -10.22295 -10.21311 -10.20955 -10.20778 -10.20623 -10.20307 -10.18703 -10.17725 -7.95328 -5.91735 -5.91305 -5.90721 -1.11166 -1.09512 -1.09027 -1.03586 -0.99329 -0.89921 -0.89319 -0.82955 -0.80944 -0.79485 -0.77938 -0.74266 -0.73845 -0.70148 -0.67586 -0.66540 -0.63610 -0.62738 -0.62126 -0.57591 -0.55909 -0.54875 -0.53477 -0.51106 -0.50178 -0.50019 -0.49321 -0.48977 -0.47770 -0.47631 -0.46373 -0.45782 -0.44677 -0.44050 -0.42960 -0.42281 -0.42147 -0.42029 -0.40805 -0.40304 -0.39224 -0.38769 -0.37212 -0.37053 -0.36470 -0.36112 -0.35625 -0.34934 -0.31670 -0.30994 -0.29583 -0.28702 -0.28181 -0.27997 -0.27400 -0.26343 -0.23108 -0.07130 -0.04561 -0.02630 -0.01428 -0.01151 0.00327 0.00797 0.01226 0.01574 0.02328 0.02841 0.02961 0.03411 0.03751 0.03824 0.03927 0.04535 0.05172 0.05397 0.05699 0.06027 0.06385 0.06741 0.07372 0.07527 0.07948 0.08268 0.08933 0.09302 0.09587 0.09967 0.10212 0.10889 0.11066 0.11290 0.11617 0.12489 0.12719 0.12913 0.12996 0.13567 0.13916 0.14205 0.14463 0.14673 0.15021 0.15324 0.15617 0.15760 0.15991 0.16351 0.16692 0.16925 0.17276 0.17718 0.17942 0.18325 0.18638 0.18746 0.19196 0.19361 0.19682 0.19970 0.20269 0.20397 0.21092 0.21227 0.21328 0.21878 0.22334 0.22654 0.22885 0.23289 0.23402 0.23731 0.23898 0.24644 0.25010 0.25406 0.25524 0.25983 0.26359 0.26674 0.26808 0.26966 0.27048 0.27463 0.27628 0.28161 0.28710 0.29212 0.29239 0.29529 0.30232 0.30572 0.30623 0.30896 0.31453 0.31991 0.32232 0.32420 0.33147 0.34079 0.34159 0.34703 0.34818 0.35176 0.35594 0.36021 0.36350 0.36566 0.37413 0.37738 0.38209 0.38382 0.39510 0.39751 0.40654 0.41194 0.41462 0.42436 0.42581 0.43280 0.43776 0.44379 0.44498 0.44800 0.45301 0.45892 0.46744 0.47719 0.47872 0.49076 0.49507 0.49946 0.50701 0.51692 0.52696 0.53666 0.54837 0.55329 0.55739 0.56618 0.57022 0.57385 0.58270 0.59107 0.60019 0.60420 0.61079 0.61275 0.61584 0.62756 0.63167 0.64035 0.64710 0.65220 0.65420 0.65842 0.66220 0.66555 0.67195 0.67910 0.68992 0.69279 0.69665 0.70628 0.71372 0.72247 0.72344 0.72713 0.73279 0.73773 0.74917 0.74985 0.75569 0.75731 0.76565 0.77655 0.78631 0.78955 0.79240 0.79861 0.81569 0.82641 0.83775 0.84155 0.84589 0.85602 0.87270 0.88401 0.89213 0.90115 0.91093 0.92067 0.93345 0.93919 0.94021 0.95262 0.96022 0.96541 0.97084 0.97878 0.98763 0.99719 1.00049 1.00834 1.01189 1.01802 1.02523 1.02963 1.03484 1.04425 1.05171 1.05441 1.06702 1.07891 1.08446 1.09064 1.09909 1.10201 1.11156 1.12915 1.14226 1.14550 1.15764 1.16188 1.17788 1.18344 1.19248 1.20056 1.21933 1.22654 1.24572 1.26173 1.26813 1.28345 1.29023 1.29840 1.30578 1.32206 1.33179 1.33948 1.34603 1.34737 1.36324 1.38362 1.38971 1.39426 1.40109 1.41155 1.43572 1.44503 1.44866 1.46760 1.47366 1.49033 1.51059 1.51834 1.52049 1.52349 1.52972 1.54301 1.54932 1.55009 1.56045 1.56503 1.58252 1.58591 1.59323 1.60426 1.61199 1.61339 1.63224 1.63861 1.64043 1.65126 1.66222 1.66711 1.67568 1.68517 1.70034 1.70444 1.70662 1.71856 1.72943 1.74194 1.74295 1.75080 1.75868 1.76946 1.79446 1.79885 1.80715 1.81741 1.83474 1.84390 1.85210 1.87449 1.87950 1.89482 1.89911 1.90990 1.92188 1.92422 1.93566 1.94224 1.95285 1.96259 1.97743 1.97961 1.99419 2.00306 2.00791 2.01808 2.02567 2.03209 2.03903 2.04641 2.07777 2.10146 2.10644 2.11292 2.12079 2.13030 2.13921 2.15269 2.17790 2.18344 2.19955 2.21574 2.24081 2.26380 2.28355 2.29194 2.29835 2.33974 2.35042 2.35535 2.37157 2.38029 2.40068 2.43906 2.44398 2.45582 2.46278 2.47580 2.49684 2.50956 2.51478 2.52839 2.53652 2.54065 2.54720 2.55815 2.57071 2.59313 2.61123 2.61590 2.62554 2.64836 2.67304 2.68137 2.69177 2.70773 2.70841 2.71949 2.72533 2.74350 2.74496 2.75279 2.75924 2.76348 2.76993 2.78708 2.78862 2.80189 2.80806 2.81657 2.82681 2.84025 2.84968 2.85537 2.86528 2.87246 2.87963 2.91078 2.93269 2.94503 2.95502 2.96659 2.98571 3.00132 3.01483 3.05423 3.05624 3.07494 3.09079 3.10106 3.10457 3.12234 3.14165 3.17950 3.18552 3.18844 3.20226 3.20773 3.22887 3.24466 3.30543 3.33037 3.33706 3.35267 3.38483 3.40232 3.40420 3.41182 3.43388 3.47161 3.52505 3.55286 3.57256 3.62962 3.67588 3.69349 3.77217 3.77459 3.79220 3.79320 3.80007 3.80473 3.80785 3.88920 3.91007 3.94260 3.96969 3.98552 3.98814 4.01033 4.07716 4.08132 4.11684 4.13083 4.18761 4.21262 4.29420 4.30488 4.33083 4.41681 4.59464 4.82710 4.88326 5.00831 5.03171 5.08448 5.11996 5.24038 5.27475 5.37471 5.39560 5.40819 5.67692 5.76267 5.83527 5.92722 8.04778 17.39496 17.56970 17.60657 23.53679 23.72381 23.80333 23.88493 23.90339 23.91505 23.91806 23.93139 23.93771 23.94662 23.94848 24.04752 24.07340 24.10465 24.15930 35.63597 35.70344 49.92360 49.94596 49.98175 50.07531 189.23117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.052439 -0.014370 -0.216768 -0.166043 -0.166011 0.015140 0.075313 -0.051285 0.208482 0.823278 0.063838 -0.132975 -0.572607 -0.640162 -0.201118 -0.175391 -0.695400 0.118990 0.238595 -0.221274 -0.238275 -0.172890 0.186268 0.169624 0.168200 0.146263 0.123595 0.152586 0.138868 0.136073 0.165337 0.156367 0.158986 0.156736 0.155787 0.158680 -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 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C -0.052439 -0.014370 -0.216768 -0.166043 -0.166011 0.015140 0.075313 0.134983 0.208482 0.823278 0.063838 -0.132975 -0.088519 -0.516567 -0.048532 -0.036523 -0.695400 0.118990 0.238595 -0.085201 0.242415 0.298313 0.00000 -1.61115232e+00 -2.33224626e-01 -1.25958509e+00 2.98476959e+02 -7.06099091e+00 2.11219293e+02 2.83217421e+01 5.89428438e+00 1.68237806e+02 -1.7951 0.0008 0.0014 0.0019 1.6281 4.1928 19.6527 36.4509 39.3728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6478 36.4499 39.3727 72.6462 80.6214 116.1450 123.9645 141.2106 153.9192 158.7077 179.7934 186.7271 189.7258 202.7896 233.4770 242.8184 244.1732 255.4856 294.0114 323.5271 351.3739 381.7482 421.0158 432.4659 450.7186 498.0290 508.1505 537.7875 586.0619 596.8065 621.3598 631.5002 649.0257 674.5560 692.4014 704.9925 714.3145 771.0957 795.8880 800.7136 813.9114 838.7290 859.9491 921.9601 924.1846 931.2299 950.9389 999.4741 1002.1034 1020.4365 1037.9369 1061.4718 1071.4650 1072.9385 1106.5875 1127.9445 1166.4434 1172.8679 1174.2712 1187.1089 1197.1480 1201.0790 1219.1520 1229.7299 1258.3950 1307.3316 1323.5038 1332.9016 1355.9251 1364.9394 1409.2330 1411.0547 1425.4588 1457.2868 1482.9934 1485.1166 1486.3722 1491.0455 1492.0297 1498.1156 1498.9481 1499.6357 1503.8222 1585.5543 1616.4351 1624.2653 1629.2604 1837.3514 3025.7318 3035.5120 3036.4499 3041.3678 3107.4014 3108.2256 3114.3014 3119.0495 3143.7052 3146.6109 3167.9157 3181.5442 3192.8136 3235.6674 5.1226 5.8528 5.7777 3.0129 4.8234 5.3225 3.3052 5.0122 3.1895 3.0449 3.5703 1.3671 1.9078 4.7950 3.9142 2.9830 1.1958 4.4702 3.8475 5.1647 6.7793 5.0561 5.7837 5.1779 10.6986 4.0632 7.1038 5.3006 6.9833 5.8811 6.4684 5.7649 4.7761 5.2476 4.5604 11.6221 3.7049 2.7243 1.6192 5.8629 4.2385 2.2027 3.9593 5.4698 1.5180 5.7766 3.2352 1.3388 10.0271 3.5397 8.5292 3.2981 2.1411 2.2597 2.0927 2.1139 2.3346 1.2684 1.2753 1.7484 1.7575 1.5206 2.2200 1.8707 1.9784 9.1199 3.9951 2.9263 1.3799 3.7144 2.6646 1.2477 2.2419 2.8913 1.1506 1.0439 1.0509 1.6299 1.4048 1.2079 1.0781 1.1442 1.7120 9.8373 7.5632 7.4001 6.6817 13.0679 1.0843 1.0344 1.0304 1.0295 1.1018 1.1065 1.1071 1.1039 1.1057 1.1063 1.0871 1.0922 1.0959 1.0939 0.0012 0.0046 0.0053 0.0094 0.0185 0.0423 0.0299 0.0589 0.0445 0.0452 0.0680 0.0281 0.0405 0.1162 0.1257 0.1036 0.0420 0.1719 0.1960 0.3185 0.4931 0.4341 0.6040 0.5706 1.2805 0.5938 1.0807 0.9032 1.4132 1.2342 1.4714 1.3545 1.1854 1.4069 1.2882 3.4033 1.1138 0.9544 0.6043 2.2147 1.6543 0.9130 1.7251 2.7393 0.7639 2.9514 1.7237 0.7879 5.9327 2.1717 5.4138 2.1894 1.4483 1.5326 1.5099 1.5845 1.8715 1.0280 1.0361 1.4517 1.4840 1.2924 1.9441 1.6667 1.8458 9.1836 4.1231 3.0631 1.4948 4.0772 3.1178 1.4636 2.6840 3.6177 1.4910 1.3565 1.3680 2.1350 1.8425 1.5973 1.4272 1.5161 2.2812 14.5710 11.6433 11.5028 10.4501 25.9921 5.8488 5.6159 5.5973 5.6108 6.2683 6.2983 6.3266 6.3274 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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 598 A 576 A 576 918 598 83 83 1975.8329095844 36 36 36 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 -0.0383627064 0.000000 4.722582 0.000000 3.305780 2.252056 0.000000 4.911853 7.420649 5.472879 0.000000 5.006383 4.868348 4.358909 4.682508 0.000000 2.607476 5.735391 3.823082 2.309270 4.060999 0.000000 2.700167 4.143974 3.040460 4.056733 2.306931 2.380828 0.000000 5.155776 1.447119 3.470866 8.411624 5.429664 6.565359 4.723090 0.000000 4.103859 2.327857 3.499848 7.943750 5.277057 5.887977 4.105053 1.505565 0.000000 2.820876 2.306053 2.443155 6.675007 4.653511 4.568724 3.054542 2.354035 1.388419 0.000000 1.785906 3.679808 3.189048 6.264945 4.914594 4.003967 2.895908 3.692454 2.428282 1.401430 0.000000 3.391839 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5.513691 5.146093 4.216266 4.221137 3.989952 6.981278 5.985302 5.194552 5.993207 2.251599 2.352499 0.000000 4.452792 5.878641 4.423100 2.340879 2.344461 2.399457 2.396223 6.738637 6.390103 5.328079 5.198198 4.965821 8.156734 7.258519 6.221285 7.170615 2.666602 1.394384 1.391068 0.000000 4.992994 8.071207 5.955124 1.438381 5.947760 2.668282 4.903084 9.071700 8.504723 7.158249 6.591816 6.844745 10.262789 9.310988 7.591895 8.887088 3.996889 2.380646 4.731965 3.655133 0.000000 5.121819 4.129885 4.288002 5.938822 1.436844 4.894869 2.658994 4.387311 4.308621 4.028378 4.517734 3.941230 5.880627 5.041643 5.204746 5.443281 3.980348 4.726984 2.377836 3.651367 7.102479 0.000000 5.795997 2.051334 4.095432 8.664246 5.138900 6.961571 4.887466 1.095741 2.153322 3.057989 4.326203 3.026353 2.162554 3.010831 4.792318 4.269199 5.752597 7.382547 5.487054 6.775856 9.468247 3.929577 0.000000 5.926596 2.691261 4.297660 9.655243 7.377139 7.696769 6.308960 2.157671 2.783223 3.456772 4.586111 3.396043 1.092017 3.492893 5.029986 4.572305 6.599779 8.477026 7.243357 8.331601 10.066950 6.469677 3.067071 0.000000 6.988977 2.676618 4.781595 10.094286 7.216141 8.362331 6.702273 2.158028 3.481393 4.299260 5.630170 3.908347 1.091292 4.298464 6.155402 5.598790 7.267704 8.909269 7.378675 8.508845 10.706455 6.193838 2.488419 1.776441 0.000000 6.773849 3.374918 5.385972 10.493788 7.500983 8.540462 6.767334 2.157157 2.846836 4.044749 5.159713 4.290494 1.093177 3.096263 5.283301 4.415334 7.317780 9.229052 7.629234 8.874528 11.063789 6.339361 2.509961 1.776080 1.775470 0.000000 5.707619 4.237957 5.661809 9.803561 6.796484 7.706371 5.836445 2.923886 2.162923 3.411684 3.923427 4.487970 3.241131 1.083954 3.415691 2.159880 6.388312 8.481818 6.848710 8.166267 10.364915 5.615182 3.103854 3.623982 4.210064 2.714728 0.000000 2.844693 5.670608 5.313257 7.327009 6.272236 5.112918 4.331691 5.330239 3.844635 3.376857 2.144467 4.748330 6.211234 3.406273 1.083292 2.152816 4.090651 6.202618 5.592220 6.479413 7.492218 5.869638 5.854106 6.037912 7.226105 6.314148 4.303092 0.000000 4.886916 5.682388 6.270692 9.324677 7.130922 7.129311 5.692548 4.751348 3.371173 3.850385 3.406675 5.311865 5.321491 2.149318 2.146752 1.084119 5.910131 8.078285 6.865764 8.031892 9.684494 6.251473 5.098757 5.356683 6.381282 5.004795 2.488712 2.463649 0.000000 5.531598 6.600322 5.252569 2.609037 2.616712 3.378228 3.376456 7.489061 7.264460 6.276691 6.232828 5.817803 8.911730 8.152359 7.237259 8.128101 3.745663 2.171870 2.170340 1.079183 4.041899 4.044564 7.420401 9.153236 9.176286 9.637982 9.010831 7.503901 8.977066 0.000000 4.691005 7.600218 5.395229 2.090944 6.163139 2.650320 4.916021 8.670387 8.166972 6.793545 6.307194 6.370793 9.756994 9.045708 7.398020 8.687010 3.905429 2.689534 4.912397 3.991426 1.091396 7.209236 9.161483 9.476411 10.174030 10.604962 10.105613 7.371933 9.534306 4.495193 0.000000 6.079744 9.025687 6.901948 2.014993 6.696728 3.729385 5.884342 10.072046 9.556267 8.215367 7.677059 7.837266 11.262142 10.382707 8.674281 9.968067 5.053050 3.240680 5.565719 4.355280 1.088321 7.936170 10.440762 11.072468 11.662066 12.085803 11.431489 8.555939 10.759274 4.510613 1.792298 0.000000 4.689086 8.324270 6.263086 2.092005 6.204690 2.655950 4.932966 9.194916 8.459785 7.120652 6.358528 7.031666 10.394540 9.123772 7.204907 8.546531 3.918389 2.703634 4.943050 4.020345 1.091512 7.278539 9.617278 10.175124 10.937140 11.123326 10.188782 6.960551 9.258326 4.534259 1.778410 1.791751 0.000000 6.208790 4.770778 5.190043 6.694904 2.014451 5.880503 3.720299 4.933488 5.048199 4.964833 5.538784 4.819016 6.352815 5.715031 6.139086 6.225149 5.038530 5.567177 3.240236 4.357722 7.942401 1.088403 4.267307 7.066553 6.545059 6.743200 6.132497 6.815205 6.964862 4.521586 8.098608 8.708009 8.165124 0.000000 4.869710 3.074364 3.459306 6.136406 2.087736 4.907540 2.686508 3.457449 3.602332 3.353945 4.128538 3.034960 4.927622 4.551974 4.961754 5.146194 3.912517 4.896246 2.694004 3.972349 7.204749 1.092454 3.069586 5.501595 5.187678 5.486789 5.132507 5.766521 6.055510 4.469484 7.145520 8.078543 7.441242 1.789699 0.000000 4.787578 4.401318 4.604359 6.205266 2.093896 4.917484 2.602952 4.387190 3.979240 3.776514 4.039980 4.096545 5.887128 4.449274 4.482477 4.677339 3.873749 4.941022 2.693562 4.025998 7.275105 1.091384 3.980232 6.449518 6.367486 6.208253 5.031736 5.076220 5.389780 4.557361 7.423118 8.165346 7.288038 1.792423 1.780729 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5148,-2.1147,.1619;-2.3565,1.3743,1.535;-.3482,.4788,2.0212;4.8744,.133,.4219;1.3232,2.5653,-1.4216;2.7822,-.8309,.2601;.9874,.3971,-.709;-3.4769,1.1106,.6578;-3.0467,-.0969,-.1318;-1.772,-.4669,.2756;-1.1138,-1.5557,-.3121;-1.3458,.4562,1.3592;-4.7398,.9179,1.4857;-3.7352,-.8083,-1.1075;-1.8038,-2.273,-1.2921;-3.0991,-1.9094,-1.6766;1.5232,-.6678,-.1329;3.5877,.2149,.0555;1.8082,1.4373,-.879;3.1515,1.4083,-.5189;5.3173,-1.0806,1.0544;-.0887,2.6256,-1.6816;-3.5794,1.9849,.0054;-4.6236,.0636,2.156;-4.9403,1.81,2.0813;-5.5942,.735,.8287;-4.7326,-.52,-1.419;-1.317,-3.1134,-1.772;-3.6037,-2.4878,-2.4422;3.8064,2.2548,-.6573;4.7575,-1.2641,1.9732;6.3702,-.9144,1.2737;5.195,-1.9339,.3849;-.2529,3.6094,-2.1173;-.6539,2.5234,-.7524;-.3939,1.8414,-2.3767; 0.4832335 0.1782574 0.1608423 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= 576 RedAO= T EigKep= 1.32D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.09D-07 NBFU= 574 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= 591 591 591 591 591 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96191947469 -1388.96191947462 0.000000000075 -1388.96191947 2 1.384508196559e+03 -7.211715643218e+03 2.462450980306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323894339 LenY= 11323536137 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. PT333.900S Sat Aug 3 11:23:56 2024 -88.86704 -19.17096 -19.16917 -19.16755 -19.11290 -14.31453 -14.31402 -10.30680 -10.28240 -10.28199 -10.27892 -10.26053 -10.23520 -10.22764 -10.22295 -10.21311 -10.20955 -10.20778 -10.20623 -10.20307 -10.18703 -10.17725 -7.95328 -5.91735 -5.91305 -5.90721 -1.11166 -1.09512 -1.09027 -1.03586 -0.99329 -0.89921 -0.89319 -0.82955 -0.80944 -0.79485 -0.77938 -0.74266 -0.73845 -0.70148 -0.67586 -0.66540 -0.63610 -0.62738 -0.62126 -0.57591 -0.55909 -0.54875 -0.53477 -0.51106 -0.50178 -0.50019 -0.49321 -0.48977 -0.47770 -0.47631 -0.46373 -0.45782 -0.44677 -0.44050 -0.42960 -0.42281 -0.42147 -0.42029 -0.40805 -0.40304 -0.39224 -0.38769 -0.37212 -0.37053 -0.36470 -0.36112 -0.35625 -0.34934 -0.31670 -0.30994 -0.29583 -0.28702 -0.28181 -0.27997 -0.27400 -0.26343 -0.23108 -0.07130 -0.04561 -0.02630 -0.01428 -0.01151 0.00327 0.00797 0.01226 0.01574 0.02328 0.02841 0.02961 0.03411 0.03751 0.03824 0.03927 0.04535 0.05172 0.05397 0.05699 0.06027 0.06385 0.06741 0.07372 0.07527 0.07948 0.08268 0.08933 0.09302 0.09587 0.09967 0.10212 0.10889 0.11066 0.11290 0.11617 0.12489 0.12719 0.12913 0.12996 0.13567 0.13916 0.14205 0.14463 0.14673 0.15021 0.15324 0.15617 0.15760 0.15991 0.16351 0.16692 0.16925 0.17276 0.17718 0.17942 0.18325 0.18638 0.18746 0.19196 0.19361 0.19682 0.19970 0.20269 0.20397 0.21092 0.21227 0.21328 0.21878 0.22334 0.22654 0.22885 0.23289 0.23402 0.23731 0.23898 0.24644 0.25010 0.25406 0.25524 0.25983 0.26359 0.26674 0.26808 0.26966 0.27048 0.27463 0.27628 0.28161 0.28710 0.29212 0.29239 0.29529 0.30232 0.30572 0.30623 0.30896 0.31453 0.31991 0.32232 0.32420 0.33147 0.34079 0.34159 0.34703 0.34818 0.35176 0.35594 0.36021 0.36350 0.36566 0.37413 0.37738 0.38209 0.38382 0.39510 0.39751 0.40654 0.41194 0.41462 0.42436 0.42581 0.43280 0.43776 0.44379 0.44498 0.44800 0.45301 0.45892 0.46744 0.47719 0.47872 0.49076 0.49507 0.49946 0.50701 0.51692 0.52696 0.53666 0.54837 0.55329 0.55739 0.56618 0.57022 0.57385 0.58270 0.59107 0.60019 0.60420 0.61079 0.61275 0.61584 0.62756 0.63167 0.64035 0.64710 0.65220 0.65420 0.65842 0.66220 0.66555 0.67195 0.67910 0.68992 0.69279 0.69665 0.70628 0.71372 0.72247 0.72344 0.72713 0.73279 0.73773 0.74917 0.74985 0.75569 0.75731 0.76565 0.77655 0.78631 0.78955 0.79240 0.79861 0.81569 0.82641 0.83775 0.84155 0.84589 0.85602 0.87270 0.88401 0.89213 0.90115 0.91093 0.92067 0.93345 0.93919 0.94021 0.95262 0.96022 0.96541 0.97084 0.97878 0.98763 0.99719 1.00049 1.00834 1.01189 1.01802 1.02523 1.02963 1.03484 1.04425 1.05171 1.05441 1.06702 1.07891 1.08446 1.09064 1.09909 1.10201 1.11156 1.12915 1.14226 1.14550 1.15764 1.16188 1.17788 1.18344 1.19248 1.20056 1.21933 1.22654 1.24572 1.26173 1.26813 1.28345 1.29023 1.29840 1.30578 1.32206 1.33179 1.33948 1.34603 1.34737 1.36324 1.38362 1.38971 1.39426 1.40109 1.41155 1.43572 1.44503 1.44866 1.46760 1.47366 1.49033 1.51059 1.51834 1.52049 1.52349 1.52972 1.54301 1.54932 1.55009 1.56045 1.56503 1.58252 1.58591 1.59323 1.60426 1.61199 1.61339 1.63224 1.63861 1.64043 1.65126 1.66222 1.66711 1.67568 1.68517 1.70034 1.70444 1.70662 1.71856 1.72943 1.74194 1.74295 1.75080 1.75868 1.76946 1.79446 1.79885 1.80715 1.81741 1.83474 1.84390 1.85210 1.87449 1.87950 1.89482 1.89911 1.90990 1.92188 1.92422 1.93566 1.94224 1.95285 1.96259 1.97743 1.97961 1.99419 2.00306 2.00791 2.01808 2.02567 2.03209 2.03903 2.04641 2.07777 2.10146 2.10644 2.11292 2.12079 2.13030 2.13921 2.15269 2.17790 2.18344 2.19955 2.21574 2.24081 2.26380 2.28355 2.29194 2.29835 2.33974 2.35042 2.35535 2.37157 2.38029 2.40068 2.43906 2.44398 2.45582 2.46278 2.47580 2.49684 2.50956 2.51478 2.52839 2.53652 2.54065 2.54720 2.55815 2.57071 2.59313 2.61123 2.61590 2.62554 2.64836 2.67304 2.68137 2.69177 2.70773 2.70841 2.71949 2.72533 2.74350 2.74496 2.75279 2.75924 2.76348 2.76993 2.78708 2.78862 2.80189 2.80806 2.81657 2.82681 2.84025 2.84968 2.85537 2.86528 2.87246 2.87963 2.91078 2.93269 2.94503 2.95502 2.96659 2.98571 3.00132 3.01483 3.05423 3.05624 3.07494 3.09079 3.10106 3.10457 3.12234 3.14165 3.17950 3.18552 3.18844 3.20226 3.20773 3.22887 3.24466 3.30543 3.33037 3.33706 3.35267 3.38483 3.40232 3.40420 3.41182 3.43388 3.47161 3.52505 3.55286 3.57256 3.62962 3.67588 3.69349 3.77217 3.77459 3.79220 3.79320 3.80007 3.80473 3.80785 3.88920 3.91007 3.94260 3.96969 3.98552 3.98814 4.01033 4.07716 4.08132 4.11684 4.13083 4.18761 4.21262 4.29420 4.30488 4.33083 4.41681 4.59464 4.82710 4.88326 5.00831 5.03171 5.08448 5.11996 5.24038 5.27475 5.37471 5.39560 5.40819 5.67692 5.76267 5.83527 5.92722 8.04778 17.39496 17.56970 17.60657 23.53679 23.72381 23.80333 23.88493 23.90339 23.91505 23.91806 23.93139 23.93771 23.94662 23.94848 24.04752 24.07340 24.10465 24.15930 35.63597 35.70344 49.92360 49.94596 49.98175 50.07531 189.23117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.052439 -0.014370 -0.216768 -0.166043 -0.166011 0.015140 0.075313 -0.051285 0.208482 0.823278 0.063838 -0.132975 -0.572607 -0.640162 -0.201118 -0.175391 -0.695400 0.118990 0.238595 -0.221274 -0.238275 -0.172890 0.186268 0.169624 0.168200 0.146263 0.123595 0.152586 0.138868 0.136073 0.165337 0.156367 0.158986 0.156736 0.155787 0.158680 -0.00000 -4.0951 -0.5928 -3.2015 5.2318 -107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913 18.4690 -5.9601 -12.5090 -5.2679 7.5812 -1.4913 -11.5676 18.9518 -7.6747 -6.4256 -13.1245 18.9675 0.1289 -7.8881 -15.7394 -9.1737 -5898.5751 -1870.8689 -1121.7419 -235.8369 152.2325 -25.3713 3.5463 21.7134 -12.9901 -1366.8304 -1215.9508 -476.0813 2.2205 42.8037 6.8953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-03T00:00:00.000 0 Wavefunction pyriftalid CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9619195 RMSD=4.467e-10 Dipole=-1.6637748,0.3016409,1.1737233 Quadrupole=13.8673487,-4.4492971,-9.4180516,4.0150496,-5.1479784,-1.6290842 PG=C01 [X(C15H14N2O4S1)] 0 0.4145817238 2.0624789568 -0.4086987282 0 -2.2962306813 -1.6398738214 -1.5253272543 0 -0.2989324335 -0.7293491204 -2.0288153492 0 4.8468287002 -0.051298679 -0.2927867232 0 1.30379051 -2.4087145223 1.6605068318 0 2.7218456499 0.8526486254 -0.3001922058 0 0.9297762669 -0.3338441177 0.7240468499 0 -3.4562970117 -1.3290796237 -0.7179825294 0 -3.0928301102 -0.0357480712 -0.0383410719 0 -1.8154351486 0.3351681246 -0.4363242024 0 -1.2130854342 1.498202338 0.0622050496 0 -1.3210095031 -0.675290519 -1.4071554413 0 -4.6923874538 -1.2616546814 -1.6040031308 0 -3.8387500797 0.7446299052 0.8372995558 0 -1.96080513 2.2848262127 0.9414075255 0 -3.2581297008 1.9173713586 1.3153182008 0 1.4544195498 0.6866270274 0.0635082788 0 3.5502774255 -0.1401105532 0.0353688036 0 1.7745875331 -1.3239403662 1.0251793947 0 3.1290425626 -1.2851207898 0.7105126506 0 5.2763438286 1.1083264759 -1.0274467291 0 -0.1143772012 -2.4907300629 1.8763653101 0 -3.5568107646 -2.1378258508 0.0144620048 0 -4.5768429976 -0.4742205065 -2.3517323203 0 -4.8432534526 -2.2144422681 -2.1142519312 0 -5.5760523522 -1.0438982965 -0.9984002894 0 -4.838043876 0.4549449315 1.1413567095 0 -1.5180271986 3.1843934935 1.3515873245 0 -3.8084200186 2.5510238603 2.0015968954 0 3.8035705626 -2.0912107917 0.9551900479 0 4.7463588409 1.1814160877 -1.9787190666 0 6.34137136 0.9570800807 -1.1926268423 0 5.1032745054 2.0188937876 -0.450980442 0 -0.2651273778 -3.4317892934 2.4020106098 0 -0.6470778588 -2.4998131174 0.9226336123 0 -0.4691115846 -1.6526679354 2.4788049628 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4146,2.0625,-.4087;-2.2962,-1.6399,-1.5253;-.2989,-.7293,-2.0288;4.8468,-.0513,-.2928;1.3038,-2.4087,1.6605;2.7218,.8526,-.3002;.9298,-.3338,.724;-3.4563,-1.3291,-.718;-3.0928,-.0357,-.0383;-1.8154,.3352,-.4363;-1.2131,1.4982,.0622;-1.321,-.6753,-1.4072;-4.6924,-1.2617,-1.604;-3.8388,.7446,.8373;-1.9608,2.2848,.9414;-3.2581,1.9174,1.3153;1.4544,.6866,.0635;3.5503,-.1401,.0354;1.7746,-1.3239,1.0252;3.129,-1.2851,.7105;5.2763,1.1083,-1.0274;-.1144,-2.4907,1.8764;-3.5568,-2.1378,.0145;-4.5768,-.4742,-2.3517;-4.8433,-2.2144,-2.1143;-5.5761,-1.0439,-.9984;-4.838,.4549,1.1414;-1.518,3.1844,1.3516;-3.8084,2.551,2.0016;3.8036,-2.0912,.9552;4.7464,1.1814,-1.9787;6.3414,.9571,-1.1926;5.1033,2.0189,-.451;-.2651,-3.4318,2.402;-.6471,-2.4998,.9226;-.4691,-1.6527,2.4788; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyriftalid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1975.8329095844 36 36 36 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 -0.0383627064 0.000000 4.722582 0.000000 3.305780 2.252056 0.000000 4.911853 7.420649 5.472879 0.000000 5.006383 4.868348 4.358909 4.682508 0.000000 2.607476 5.735391 3.823082 2.309270 4.060999 0.000000 2.700167 4.143974 3.040460 4.056733 2.306931 2.380828 0.000000 5.155776 1.447119 3.470866 8.411624 5.429664 6.565359 4.723090 0.000000 4.103859 2.327857 3.499848 7.943750 5.277057 5.887977 4.105053 1.505565 0.000000 2.820876 2.306053 2.443155 6.675007 4.653511 4.568724 3.054542 2.354035 1.388419 0.000000 1.785906 3.679808 3.189048 6.264945 4.914594 4.003967 2.895908 3.692454 2.428282 1.401430 0.000000 3.391839 1.376750 1.197508 6.298683 4.393733 4.461462 3.118436 2.337061 2.328522 1.485933 2.625784 0.000000 6.209650 2.427098 4.445926 9.704684 6.922927 7.819275 6.155435 1.522333 2.552005 3.491443 4.743269 3.427647 0.000000 4.623859 3.694216 4.787227 8.794878 6.088265 6.659352 4.890274 2.620199 1.390012 2.425609 2.839500 3.659613 3.273199 0.000000 2.741293 4.647640 4.546350 7.302369 5.762292 5.051725 3.906423 4.248575 2.761603 2.391745 1.396731 3.832411 5.149581 2.430992 0.000000 4.059815 4.652796 5.190877 8.494234 6.296451 6.285190 4.791256 3.835756 2.382098 2.766403 2.434790 4.229207 4.548158 1.393178 1.399244 0.000000 1.788075 4.690883 3.075232 3.489974 3.486292 1.328988 1.323980 5.365532 4.605397 3.326455 2.788232 3.423548 6.660303 5.349744 3.871525 5.028904 0.000000 3.857614 6.234318 4.407321 1.340380 3.582505 1.335841 2.716401 7.146557 6.644336 5.407333 5.037302 5.108496 8.478616 7.484891 6.088781 7.226750 2.253199 0.000000 3.920900 4.814193 3.738971 3.577054 1.342396 2.718722 1.335918 5.513691 5.146093 4.216266 4.221137 3.989952 6.981278 5.985302 5.194552 5.993207 2.251599 2.352499 0.000000 4.452792 5.878641 4.423100 2.340879 2.344461 2.399457 2.396223 6.738637 6.390103 5.328079 5.198198 4.965821 8.156734 7.258519 6.221285 7.170615 2.666602 1.394384 1.391068 0.000000 4.992994 8.071207 5.955124 1.438381 5.947760 2.668282 4.903084 9.071700 8.504723 7.158249 6.591816 6.844745 10.262789 9.310988 7.591895 8.887088 3.996889 2.380646 4.731965 3.655133 0.000000 5.121819 4.129885 4.288002 5.938822 1.436844 4.894869 2.658994 4.387311 4.308621 4.028378 4.517734 3.941230 5.880627 5.041643 5.204746 5.443281 3.980348 4.726984 2.377836 3.651367 7.102479 0.000000 5.795997 2.051334 4.095432 8.664246 5.138900 6.961571 4.887466 1.095741 2.153322 3.057989 4.326203 3.026353 2.162554 3.010831 4.792318 4.269199 5.752597 7.382547 5.487054 6.775856 9.468247 3.929577 0.000000 5.926596 2.691261 4.297660 9.655243 7.377139 7.696769 6.308960 2.157671 2.783223 3.456772 4.586111 3.396043 1.092017 3.492893 5.029986 4.572305 6.599779 8.477026 7.243357 8.331601 10.066950 6.469677 3.067071 0.000000 6.988977 2.676618 4.781595 10.094286 7.216141 8.362331 6.702273 2.158028 3.481393 4.299260 5.630170 3.908347 1.091292 4.298464 6.155402 5.598790 7.267704 8.909269 7.378675 8.508845 10.706455 6.193838 2.488419 1.776441 0.000000 6.773849 3.374918 5.385972 10.493788 7.500983 8.540462 6.767334 2.157157 2.846836 4.044749 5.159713 4.290494 1.093177 3.096263 5.283301 4.415334 7.317780 9.229052 7.629234 8.874528 11.063789 6.339361 2.509961 1.776080 1.775470 0.000000 5.707619 4.237957 5.661809 9.803561 6.796484 7.706371 5.836445 2.923886 2.162923 3.411684 3.923427 4.487970 3.241131 1.083954 3.415691 2.159880 6.388312 8.481818 6.848710 8.166267 10.364915 5.615182 3.103854 3.623982 4.210064 2.714728 0.000000 2.844693 5.670608 5.313257 7.327009 6.272236 5.112918 4.331691 5.330239 3.844635 3.376857 2.144467 4.748330 6.211234 3.406273 1.083292 2.152816 4.090651 6.202618 5.592220 6.479413 7.492218 5.869638 5.854106 6.037912 7.226105 6.314148 4.303092 0.000000 4.886916 5.682388 6.270692 9.324677 7.130922 7.129311 5.692548 4.751348 3.371173 3.850385 3.406675 5.311865 5.321491 2.149318 2.146752 1.084119 5.910131 8.078285 6.865764 8.031892 9.684494 6.251473 5.098757 5.356683 6.381282 5.004795 2.488712 2.463649 0.000000 5.531598 6.600322 5.252569 2.609037 2.616712 3.378228 3.376456 7.489061 7.264460 6.276691 6.232828 5.817803 8.911730 8.152359 7.237259 8.128101 3.745663 2.171870 2.170340 1.079183 4.041899 4.044564 7.420401 9.153236 9.176286 9.637982 9.010831 7.503901 8.977066 0.000000 4.691005 7.600218 5.395229 2.090944 6.163139 2.650320 4.916021 8.670387 8.166972 6.793545 6.307194 6.370793 9.756994 9.045708 7.398020 8.687010 3.905429 2.689534 4.912397 3.991426 1.091396 7.209236 9.161483 9.476411 10.174030 10.604962 10.105613 7.371933 9.534306 4.495193 0.000000 6.079744 9.025687 6.901948 2.014993 6.696728 3.729385 5.884342 10.072046 9.556267 8.215367 7.677059 7.837266 11.262142 10.382707 8.674281 9.968067 5.053050 3.240680 5.565719 4.355280 1.088321 7.936170 10.440762 11.072468 11.662066 12.085803 11.431489 8.555939 10.759274 4.510613 1.792298 0.000000 4.689086 8.324270 6.263086 2.092005 6.204690 2.655950 4.932966 9.194916 8.459785 7.120652 6.358528 7.031666 10.394540 9.123772 7.204907 8.546531 3.918389 2.703634 4.943050 4.020345 1.091512 7.278539 9.617278 10.175124 10.937140 11.123326 10.188782 6.960551 9.258326 4.534259 1.778410 1.791751 0.000000 6.208790 4.770778 5.190043 6.694904 2.014451 5.880503 3.720299 4.933488 5.048199 4.964833 5.538784 4.819016 6.352815 5.715031 6.139086 6.225149 5.038530 5.567177 3.240236 4.357722 7.942401 1.088403 4.267307 7.066553 6.545059 6.743200 6.132497 6.815205 6.964862 4.521586 8.098608 8.708009 8.165124 0.000000 4.869710 3.074364 3.459306 6.136406 2.087736 4.907540 2.686508 3.457449 3.602332 3.353945 4.128538 3.034960 4.927622 4.551974 4.961754 5.146194 3.912517 4.896246 2.694004 3.972349 7.204749 1.092454 3.069586 5.501595 5.187678 5.486789 5.132507 5.766521 6.055510 4.469484 7.145520 8.078543 7.441242 1.789699 0.000000 4.787578 4.401318 4.604359 6.205266 2.093896 4.917484 2.602952 4.387190 3.979240 3.776514 4.039980 4.096545 5.887128 4.449274 4.482477 4.677339 3.873749 4.941022 2.693562 4.025998 7.275105 1.091384 3.980232 6.449518 6.367486 6.208253 5.031736 5.076220 5.389780 4.557361 7.423118 8.165346 7.288038 1.792423 1.780729 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5148,-2.1147,.1619;-2.3565,1.3743,1.535;-.3482,.4788,2.0212;4.8744,.133,.4219;1.3232,2.5653,-1.4216;2.7822,-.8309,.2601;.9874,.3971,-.709;-3.4769,1.1106,.6578;-3.0467,-.0969,-.1318;-1.772,-.4669,.2756;-1.1138,-1.5557,-.3121;-1.3458,.4562,1.3592;-4.7398,.9179,1.4857;-3.7352,-.8083,-1.1075;-1.8038,-2.273,-1.2921;-3.0991,-1.9094,-1.6766;1.5232,-.6678,-.1329;3.5877,.2149,.0555;1.8082,1.4373,-.879;3.1515,1.4083,-.5189;5.3173,-1.0806,1.0544;-.0887,2.6256,-1.6816;-3.5794,1.9849,.0054;-4.6236,.0636,2.156;-4.9403,1.81,2.0813;-5.5942,.735,.8287;-4.7326,-.52,-1.419;-1.317,-3.1134,-1.772;-3.6037,-2.4878,-2.4422;3.8064,2.2548,-.6573;4.7575,-1.2641,1.9732;6.3702,-.9144,1.2737;5.195,-1.9339,.3849;-.2529,3.6094,-2.1173;-.6539,2.5234,-.7524;-.3939,1.8414,-2.3767; 0.4832335 0.1782574 0.1608423 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= 576 RedAO= T EigKep= 1.32D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.09D-07 NBFU= 574 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= 591 591 591 591 591 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96191947470 -1388.96191947475 -0.000000000049 -1388.96191947 2 1.384508196559e+03 -7.211715643218e+03 2.462450980306e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323894339 LenY= 11323536137 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 3.6261 341.93 0.0476 0.000 83 84 0.69670 -1388.82866420 2 Singlet-A 4.3534 284.80 0.0358 0.000 83 85 0.67632 3 Singlet-A 4.4731 277.18 0.0063 0.000 78 84 -0.31502 79 84 0.22737 81 84 -0.15421 82 84 0.53018 4 Singlet-A 4.7239 262.46 0.0315 0.000 77 84 -0.12550 78 84 0.17789 79 84 -0.23154 80 84 0.17939 81 84 0.43127 82 84 0.37604 83 86 -0.10271 5 Singlet-A 4.8209 257.18 0.0326 0.000 78 84 -0.30851 79 84 0.19122 80 84 -0.22274 81 84 0.49567 81 85 0.13020 82 84 -0.15150 6 Singlet-A 5.0032 247.81 0.0050 0.000 79 84 0.36230 80 84 0.44146 83 86 -0.16183 83 87 0.32760 83 88 -0.12183 7 Singlet-A 5.0441 245.80 0.0131 0.000 77 84 -0.21962 77 85 0.12896 78 84 0.34234 79 84 0.25679 80 84 -0.20571 82 85 0.27668 83 85 -0.11401 83 86 -0.24373 83 87 -0.11527 8 Singlet-A 5.0624 244.91 0.1896 0.000 77 84 -0.19939 78 84 0.12722 79 84 0.17646 82 84 0.10648 83 86 0.59784 9 Singlet-A 5.1491 240.79 0.0348 0.000 79 84 -0.19932 80 84 -0.31638 80 86 -0.13641 81 86 -0.12397 83 87 0.51551 83 88 -0.14557 10 Singlet-A 5.3850 230.24 0.0023 0.000 77 84 0.15316 79 85 0.13016 81 85 -0.34763 81 86 0.25304 82 85 0.43723 83 88 0.13812 PT12047.700S Sat Aug 3 11:49:06 2024 -88.86704 -19.17096 -19.16917 -19.16755 -19.11290 -14.31453 -14.31402 -10.30680 -10.28240 -10.28199 -10.27892 -10.26053 -10.23520 -10.22764 -10.22295 -10.21311 -10.20955 -10.20778 -10.20623 -10.20307 -10.18703 -10.17725 -7.95328 -5.91735 -5.91305 -5.90721 -1.11166 -1.09512 -1.09027 -1.03586 -0.99329 -0.89921 -0.89319 -0.82955 -0.80944 -0.79485 -0.77938 -0.74266 -0.73845 -0.70148 -0.67586 -0.66540 -0.63610 -0.62738 -0.62126 -0.57591 -0.55909 -0.54875 -0.53477 -0.51106 -0.50178 -0.50019 -0.49321 -0.48977 -0.47770 -0.47631 -0.46373 -0.45782 -0.44677 -0.44050 -0.42960 -0.42281 -0.42147 -0.42029 -0.40805 -0.40304 -0.39224 -0.38769 -0.37212 -0.37053 -0.36470 -0.36112 -0.35625 -0.34934 -0.31670 -0.30994 -0.29583 -0.28702 -0.28181 -0.27997 -0.27400 -0.26343 -0.23108 -0.07130 -0.04561 -0.02630 -0.01428 -0.01151 0.00327 0.00797 0.01226 0.01574 0.02328 0.02841 0.02961 0.03411 0.03751 0.03824 0.03927 0.04535 0.05172 0.05397 0.05699 0.06027 0.06385 0.06741 0.07372 0.07527 0.07948 0.08268 0.08933 0.09302 0.09587 0.09967 0.10212 0.10889 0.11066 0.11290 0.11617 0.12489 0.12719 0.12913 0.12996 0.13567 0.13916 0.14205 0.14463 0.14673 0.15021 0.15324 0.15617 0.15760 0.15991 0.16351 0.16692 0.16925 0.17276 0.17718 0.17942 0.18325 0.18638 0.18746 0.19196 0.19361 0.19682 0.19970 0.20269 0.20397 0.21092 0.21227 0.21328 0.21878 0.22334 0.22654 0.22885 0.23289 0.23402 0.23731 0.23898 0.24644 0.25010 0.25406 0.25524 0.25983 0.26359 0.26674 0.26808 0.26966 0.27048 0.27463 0.27628 0.28161 0.28710 0.29212 0.29239 0.29529 0.30232 0.30572 0.30623 0.30896 0.31453 0.31991 0.32232 0.32420 0.33147 0.34079 0.34159 0.34703 0.34818 0.35176 0.35594 0.36021 0.36350 0.36566 0.37413 0.37738 0.38209 0.38382 0.39510 0.39751 0.40654 0.41194 0.41462 0.42436 0.42581 0.43280 0.43776 0.44379 0.44498 0.44800 0.45301 0.45892 0.46744 0.47719 0.47872 0.49076 0.49507 0.49946 0.50701 0.51692 0.52696 0.53666 0.54837 0.55329 0.55739 0.56618 0.57022 0.57385 0.58270 0.59107 0.60019 0.60420 0.61079 0.61275 0.61584 0.62756 0.63167 0.64035 0.64710 0.65220 0.65420 0.65842 0.66220 0.66555 0.67195 0.67910 0.68992 0.69279 0.69665 0.70628 0.71372 0.72247 0.72344 0.72713 0.73279 0.73773 0.74917 0.74985 0.75569 0.75731 0.76565 0.77655 0.78631 0.78955 0.79240 0.79861 0.81569 0.82641 0.83775 0.84155 0.84589 0.85602 0.87270 0.88401 0.89213 0.90115 0.91093 0.92067 0.93345 0.93919 0.94021 0.95262 0.96022 0.96541 0.97084 0.97878 0.98763 0.99719 1.00049 1.00834 1.01189 1.01802 1.02523 1.02963 1.03484 1.04425 1.05171 1.05441 1.06702 1.07891 1.08446 1.09064 1.09909 1.10201 1.11156 1.12915 1.14226 1.14550 1.15764 1.16188 1.17788 1.18344 1.19248 1.20056 1.21933 1.22654 1.24572 1.26173 1.26813 1.28345 1.29023 1.29840 1.30578 1.32206 1.33179 1.33948 1.34603 1.34737 1.36324 1.38362 1.38971 1.39426 1.40109 1.41155 1.43572 1.44503 1.44866 1.46760 1.47366 1.49033 1.51059 1.51834 1.52049 1.52349 1.52972 1.54301 1.54932 1.55009 1.56045 1.56503 1.58252 1.58591 1.59323 1.60426 1.61199 1.61339 1.63224 1.63861 1.64043 1.65126 1.66222 1.66711 1.67568 1.68517 1.70034 1.70444 1.70662 1.71856 1.72943 1.74194 1.74295 1.75080 1.75868 1.76946 1.79446 1.79885 1.80715 1.81741 1.83474 1.84390 1.85210 1.87449 1.87950 1.89482 1.89911 1.90990 1.92188 1.92422 1.93566 1.94224 1.95285 1.96259 1.97743 1.97961 1.99419 2.00306 2.00791 2.01808 2.02567 2.03209 2.03903 2.04641 2.07777 2.10146 2.10644 2.11292 2.12079 2.13030 2.13921 2.15269 2.17790 2.18344 2.19955 2.21574 2.24081 2.26380 2.28355 2.29194 2.29835 2.33974 2.35042 2.35535 2.37157 2.38029 2.40068 2.43906 2.44398 2.45582 2.46278 2.47580 2.49684 2.50956 2.51478 2.52839 2.53652 2.54065 2.54720 2.55815 2.57071 2.59313 2.61123 2.61590 2.62554 2.64836 2.67304 2.68137 2.69177 2.70773 2.70841 2.71949 2.72533 2.74350 2.74496 2.75279 2.75924 2.76348 2.76993 2.78708 2.78862 2.80189 2.80806 2.81657 2.82681 2.84025 2.84968 2.85537 2.86528 2.87246 2.87963 2.91078 2.93269 2.94503 2.95502 2.96659 2.98571 3.00132 3.01483 3.05423 3.05624 3.07494 3.09079 3.10106 3.10457 3.12234 3.14165 3.17950 3.18552 3.18844 3.20226 3.20773 3.22887 3.24466 3.30543 3.33037 3.33706 3.35267 3.38483 3.40232 3.40420 3.41182 3.43388 3.47161 3.52505 3.55286 3.57256 3.62962 3.67588 3.69349 3.77217 3.77459 3.79220 3.79320 3.80007 3.80473 3.80785 3.88920 3.91007 3.94260 3.96969 3.98552 3.98814 4.01033 4.07716 4.08132 4.11684 4.13083 4.18761 4.21262 4.29420 4.30488 4.33083 4.41681 4.59464 4.82710 4.88326 5.00831 5.03171 5.08448 5.11996 5.24038 5.27475 5.37471 5.39560 5.40819 5.67692 5.76267 5.83527 5.92722 8.04778 17.39496 17.56970 17.60657 23.53679 23.72381 23.80333 23.88493 23.90339 23.91505 23.91806 23.93139 23.93771 23.94662 23.94848 24.04752 24.07340 24.10465 24.15930 35.63597 35.70344 49.92360 49.94596 49.98175 50.07531 189.23117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.052439 -0.014370 -0.216768 -0.166043 -0.166011 0.015140 0.075313 -0.051285 0.208482 0.823278 0.063838 -0.132975 -0.572607 -0.640162 -0.201118 -0.175391 -0.695400 0.118990 0.238595 -0.221274 -0.238275 -0.172890 0.186268 0.169624 0.168200 0.146263 0.123595 0.152586 0.138868 0.136073 0.165337 0.156367 0.158986 0.156736 0.155787 0.158680 -0.00000 -4.0951 -0.5928 -3.2015 5.2318 -107.5517 -131.9808 -138.5298 -5.2679 7.5812 -1.4913 18.4690 -5.9601 -12.5090 -5.2679 7.5812 -1.4913 -11.5676 18.9518 -7.6747 -6.4256 -13.1245 18.9675 0.1289 -7.8881 -15.7394 -9.1737 -5898.5751 -1870.8689 -1121.7419 -235.8369 152.2325 -25.3713 3.5463 21.7134 -12.9901 -1366.8304 -1215.9508 -476.0813 2.2205 42.8037 6.8953 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-03T00:00:00.000 0 Electronic spectrum pyriftalid CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9619195 RMSD=4.559e-10 PG=C01 [X(C15H14N2O4S1)] 0 0.4145817238 2.0624789568 -0.4086987282 0 -2.2962306813 -1.6398738214 -1.5253272543 0 -0.2989324335 -0.7293491204 -2.0288153492 0 4.8468287002 -0.051298679 -0.2927867232 0 1.30379051 -2.4087145223 1.6605068318 0 2.7218456499 0.8526486254 -0.3001922058 0 0.9297762669 -0.3338441177 0.7240468499 0 -3.4562970117 -1.3290796237 -0.7179825294 0 -3.0928301102 -0.0357480712 -0.0383410719 0 -1.8154351486 0.3351681246 -0.4363242024 0 -1.2130854342 1.498202338 0.0622050496 0 -1.3210095031 -0.675290519 -1.4071554413 0 -4.6923874538 -1.2616546814 -1.6040031308 0 -3.8387500797 0.7446299052 0.8372995558 0 -1.96080513 2.2848262127 0.9414075255 0 -3.2581297008 1.9173713586 1.3153182008 0 1.4544195498 0.6866270274 0.0635082788 0 3.5502774255 -0.1401105532 0.0353688036 0 1.7745875331 -1.3239403662 1.0251793947 0 3.1290425626 -1.2851207898 0.7105126506 0 5.2763438286 1.1083264759 -1.0274467291 0 -0.1143772012 -2.4907300629 1.8763653101 0 -3.5568107646 -2.1378258508 0.0144620048 0 -4.5768429976 -0.4742205065 -2.3517323203 0 -4.8432534526 -2.2144422681 -2.1142519312 0 -5.5760523522 -1.0438982965 -0.9984002894 0 -4.838043876 0.4549449315 1.1413567095 0 -1.5180271986 3.1843934935 1.3515873245 0 -3.8084200186 2.5510238603 2.0015968954 0 3.8035705626 -2.0912107917 0.9551900479 0 4.7463588409 1.1814160877 -1.9787190666 0 6.34137136 0.9570800807 -1.1926268423 0 5.1032745054 2.0188937876 -0.450980442 0 -0.2651273778 -3.4317892934 2.4020106098 0 -0.6470778588 -2.4998131174 0.9226336123 0 -0.4691115846 -1.6526679354 2.4788049628 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4146,2.0625,-.4087;-2.2962,-1.6399,-1.5253;-.2989,-.7293,-2.0288;4.8468,-.0513,-.2928;1.3038,-2.4087,1.6605;2.7218,.8526,-.3002;.9298,-.3338,.724;-3.4563,-1.3291,-.718;-3.0928,-.0357,-.0383;-1.8154,.3352,-.4363;-1.2131,1.4982,.0622;-1.321,-.6753,-1.4072;-4.6924,-1.2617,-1.604;-3.8388,.7446,.8373;-1.9608,2.2848,.9414;-3.2581,1.9174,1.3153;1.4544,.6866,.0635;3.5503,-.1401,.0354;1.7746,-1.3239,1.0252;3.129,-1.2851,.7105;5.2763,1.1083,-1.0274;-.1144,-2.4907,1.8764;-3.5568,-2.1378,.0145;-4.5768,-.4742,-2.3517;-4.8433,-2.2144,-2.1143;-5.5761,-1.0439,-.9984;-4.838,.4549,1.1414;-1.518,3.1844,1.3516;-3.8084,2.551,2.0016;3.8036,-2.0912,.9552;4.7464,1.1814,-1.9787;6.3414,.9571,-1.1926;5.1033,2.0189,-.451;-.2651,-3.4318,2.402;-.6471,-2.4998,.9226;-.4691,-1.6527,2.4788; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriftalid CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1124 A 992 A 992 1444 1124 83 83 1975.8329095844 36 36 36 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 -0.0383627064 0.000000 4.722582 0.000000 3.305780 2.252056 0.000000 4.911853 7.420649 5.472879 0.000000 5.006383 4.868348 4.358909 4.682508 0.000000 2.607476 5.735391 3.823082 2.309270 4.060999 0.000000 2.700167 4.143974 3.040460 4.056733 2.306931 2.380828 0.000000 5.155776 1.447119 3.470866 8.411624 5.429664 6.565359 4.723090 0.000000 4.103859 2.327857 3.499848 7.943750 5.277057 5.887977 4.105053 1.505565 0.000000 2.820876 2.306053 2.443155 6.675007 4.653511 4.568724 3.054542 2.354035 1.388419 0.000000 1.785906 3.679808 3.189048 6.264945 4.914594 4.003967 2.895908 3.692454 2.428282 1.401430 0.000000 3.391839 1.376750 1.197508 6.298683 4.393733 4.461462 3.118436 2.337061 2.328522 1.485933 2.625784 0.000000 6.209650 2.427098 4.445926 9.704684 6.922927 7.819275 6.155435 1.522333 2.552005 3.491443 4.743269 3.427647 0.000000 4.623859 3.694216 4.787227 8.794878 6.088265 6.659352 4.890274 2.620199 1.390012 2.425609 2.839500 3.659613 3.273199 0.000000 2.741293 4.647640 4.546350 7.302369 5.762292 5.051725 3.906423 4.248575 2.761603 2.391745 1.396731 3.832411 5.149581 2.430992 0.000000 4.059815 4.652796 5.190877 8.494234 6.296451 6.285190 4.791256 3.835756 2.382098 2.766403 2.434790 4.229207 4.548158 1.393178 1.399244 0.000000 1.788075 4.690883 3.075232 3.489974 3.486292 1.328988 1.323980 5.365532 4.605397 3.326455 2.788232 3.423548 6.660303 5.349744 3.871525 5.028904 0.000000 3.857614 6.234318 4.407321 1.340380 3.582505 1.335841 2.716401 7.146557 6.644336 5.407333 5.037302 5.108496 8.478616 7.484891 6.088781 7.226750 2.253199 0.000000 3.920900 4.814193 3.738971 3.577054 1.342396 2.718722 1.335918 5.513691 5.146093 4.216266 4.221137 3.989952 6.981278 5.985302 5.194552 5.993207 2.251599 2.352499 0.000000 4.452792 5.878641 4.423100 2.340879 2.344461 2.399457 2.396223 6.738637 6.390103 5.328079 5.198198 4.965821 8.156734 7.258519 6.221285 7.170615 2.666602 1.394384 1.391068 0.000000 4.992994 8.071207 5.955124 1.438381 5.947760 2.668282 4.903084 9.071700 8.504723 7.158249 6.591816 6.844745 10.262789 9.310988 7.591895 8.887088 3.996889 2.380646 4.731965 3.655133 0.000000 5.121819 4.129885 4.288002 5.938822 1.436844 4.894869 2.658994 4.387311 4.308621 4.028378 4.517734 3.941230 5.880627 5.041643 5.204746 5.443281 3.980348 4.726984 2.377836 3.651367 7.102479 0.000000 5.795997 2.051334 4.095432 8.664246 5.138900 6.961571 4.887466 1.095741 2.153322 3.057989 4.326203 3.026353 2.162554 3.010831 4.792318 4.269199 5.752597 7.382547 5.487054 6.775856 9.468247 3.929577 0.000000 5.926596 2.691261 4.297660 9.655243 7.377139 7.696769 6.308960 2.157671 2.783223 3.456772 4.586111 3.396043 1.092017 3.492893 5.029986 4.572305 6.599779 8.477026 7.243357 8.331601 10.066950 6.469677 3.067071 0.000000 6.988977 2.676618 4.781595 10.094286 7.216141 8.362331 6.702273 2.158028 3.481393 4.299260 5.630170 3.908347 1.091292 4.298464 6.155402 5.598790 7.267704 8.909269 7.378675 8.508845 10.706455 6.193838 2.488419 1.776441 0.000000 6.773849 3.374918 5.385972 10.493788 7.500983 8.540462 6.767334 2.157157 2.846836 4.044749 5.159713 4.290494 1.093177 3.096263 5.283301 4.415334 7.317780 9.229052 7.629234 8.874528 11.063789 6.339361 2.509961 1.776080 1.775470 0.000000 5.707619 4.237957 5.661809 9.803561 6.796484 7.706371 5.836445 2.923886 2.162923 3.411684 3.923427 4.487970 3.241131 1.083954 3.415691 2.159880 6.388312 8.481818 6.848710 8.166267 10.364915 5.615182 3.103854 3.623982 4.210064 2.714728 0.000000 2.844693 5.670608 5.313257 7.327009 6.272236 5.112918 4.331691 5.330239 3.844635 3.376857 2.144467 4.748330 6.211234 3.406273 1.083292 2.152816 4.090651 6.202618 5.592220 6.479413 7.492218 5.869638 5.854106 6.037912 7.226105 6.314148 4.303092 0.000000 4.886916 5.682388 6.270692 9.324677 7.130922 7.129311 5.692548 4.751348 3.371173 3.850385 3.406675 5.311865 5.321491 2.149318 2.146752 1.084119 5.910131 8.078285 6.865764 8.031892 9.684494 6.251473 5.098757 5.356683 6.381282 5.004795 2.488712 2.463649 0.000000 5.531598 6.600322 5.252569 2.609037 2.616712 3.378228 3.376456 7.489061 7.264460 6.276691 6.232828 5.817803 8.911730 8.152359 7.237259 8.128101 3.745663 2.171870 2.170340 1.079183 4.041899 4.044564 7.420401 9.153236 9.176286 9.637982 9.010831 7.503901 8.977066 0.000000 4.691005 7.600218 5.395229 2.090944 6.163139 2.650320 4.916021 8.670387 8.166972 6.793545 6.307194 6.370793 9.756994 9.045708 7.398020 8.687010 3.905429 2.689534 4.912397 3.991426 1.091396 7.209236 9.161483 9.476411 10.174030 10.604962 10.105613 7.371933 9.534306 4.495193 0.000000 6.079744 9.025687 6.901948 2.014993 6.696728 3.729385 5.884342 10.072046 9.556267 8.215367 7.677059 7.837266 11.262142 10.382707 8.674281 9.968067 5.053050 3.240680 5.565719 4.355280 1.088321 7.936170 10.440762 11.072468 11.662066 12.085803 11.431489 8.555939 10.759274 4.510613 1.792298 0.000000 4.689086 8.324270 6.263086 2.092005 6.204690 2.655950 4.932966 9.194916 8.459785 7.120652 6.358528 7.031666 10.394540 9.123772 7.204907 8.546531 3.918389 2.703634 4.943050 4.020345 1.091512 7.278539 9.617278 10.175124 10.937140 11.123326 10.188782 6.960551 9.258326 4.534259 1.778410 1.791751 0.000000 6.208790 4.770778 5.190043 6.694904 2.014451 5.880503 3.720299 4.933488 5.048199 4.964833 5.538784 4.819016 6.352815 5.715031 6.139086 6.225149 5.038530 5.567177 3.240236 4.357722 7.942401 1.088403 4.267307 7.066553 6.545059 6.743200 6.132497 6.815205 6.964862 4.521586 8.098608 8.708009 8.165124 0.000000 4.869710 3.074364 3.459306 6.136406 2.087736 4.907540 2.686508 3.457449 3.602332 3.353945 4.128538 3.034960 4.927622 4.551974 4.961754 5.146194 3.912517 4.896246 2.694004 3.972349 7.204749 1.092454 3.069586 5.501595 5.187678 5.486789 5.132507 5.766521 6.055510 4.469484 7.145520 8.078543 7.441242 1.789699 0.000000 4.787578 4.401318 4.604359 6.205266 2.093896 4.917484 2.602952 4.387190 3.979240 3.776514 4.039980 4.096545 5.887128 4.449274 4.482477 4.677339 3.873749 4.941022 2.693562 4.025998 7.275105 1.091384 3.980232 6.449518 6.367486 6.208253 5.031736 5.076220 5.389780 4.557361 7.423118 8.165346 7.288038 1.792423 1.780729 0.000000 C15H14N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5148,-2.1147,.1619;-2.3565,1.3743,1.535;-.3482,.4788,2.0212;4.8744,.133,.4219;1.3232,2.5653,-1.4216;2.7822,-.8309,.2601;.9874,.3971,-.709;-3.4769,1.1106,.6578;-3.0467,-.0969,-.1318;-1.772,-.4669,.2756;-1.1138,-1.5557,-.3121;-1.3458,.4562,1.3592;-4.7398,.9179,1.4857;-3.7352,-.8083,-1.1075;-1.8038,-2.273,-1.2921;-3.0991,-1.9094,-1.6766;1.5232,-.6678,-.1329;3.5877,.2149,.0555;1.8082,1.4373,-.879;3.1515,1.4083,-.5189;5.3173,-1.0806,1.0544;-.0887,2.6256,-1.6816;-3.5794,1.9849,.0054;-4.6236,.0636,2.156;-4.9403,1.81,2.0813;-5.5942,.735,.8287;-4.7326,-.52,-1.419;-1.317,-3.1134,-1.772;-3.6037,-2.4878,-2.4422;3.8064,2.2548,-.6573;4.7575,-1.2641,1.9732;6.3702,-.9144,1.2737;5.195,-1.9339,.3849;-.2529,3.6094,-2.1173;-.6539,2.5234,-.7524;-.3939,1.8414,-2.3767; 0.4832335 0.1782574 0.1608423 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= 992 RedAO= T EigKep= 1.10D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.91D-07 NBFU= 988 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= 1102 1102 1102 1102 1102 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96588215849 -1389.04139303905 -0.075510880561 -1389.04111125085 0.000281788207 -1389.04189583605 -0.000784585197 -1389.04195863299 -0.000062796945 -1389.04196785353 -0.000009220539 -1389.04196881383 -0.000000960301 -1389.04196891250 -0.000000098673 -1389.04196893317 -0.000000020666 -1389.04196893345 -0.000000000284 -1389.04196893376 -0.000000000304 -1389.04196893393 -0.000000000177 -1389.04196893374 0.000000000197 -1389.04196893 13 1.384135821942e+03 -7.211864727044e+03 2.462892389290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322074935 LenY= 11320810435 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. PT13313.100S Sat Aug 3 12:16:55 2024 -88.86526 -19.17054 -19.16887 -19.16725 -19.11094 -14.31182 -14.31113 -10.30331 -10.27909 -10.27877 -10.27505 -10.25819 -10.23246 -10.22523 -10.22062 -10.21099 -10.20723 -10.20566 -10.20411 -10.20089 -10.18519 -10.17447 -7.95028 -5.91401 -5.91009 -5.90500 -1.10750 -1.09168 -1.08696 -1.03157 -0.98840 -0.89621 -0.88888 -0.82601 -0.80668 -0.79205 -0.77677 -0.74003 -0.73535 -0.69901 -0.67367 -0.66247 -0.63298 -0.62470 -0.61843 -0.57355 -0.55592 -0.54650 -0.53248 -0.50892 -0.49970 -0.49799 -0.49163 -0.48849 -0.47610 -0.47533 -0.46136 -0.45578 -0.44514 -0.43870 -0.42790 -0.42186 -0.41966 -0.41855 -0.40643 -0.40149 -0.39066 -0.38664 -0.37115 -0.36929 -0.36411 -0.36084 -0.35515 -0.34762 -0.31525 -0.30891 -0.29485 -0.28583 -0.28065 -0.27882 -0.27225 -0.26272 -0.22991 -0.07095 -0.04547 -0.02600 -0.01342 -0.01130 0.00273 0.00715 0.01132 0.01463 0.02238 0.02694 0.02878 0.03250 0.03683 0.03707 0.03831 0.04452 0.05046 0.05281 0.05577 0.05893 0.06299 0.06573 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0.49025 0.49244 0.49665 0.50141 0.51239 0.51414 0.51890 0.51958 0.52281 0.52892 0.53350 0.53965 0.54294 0.54995 0.55348 0.55707 0.55963 0.56167 0.57010 0.57910 0.57962 0.58540 0.58591 0.59120 0.59448 0.59735 0.60355 0.60570 0.61105 0.61404 0.62168 0.62580 0.63099 0.63473 0.64032 0.64187 0.64795 0.65110 0.65612 0.66261 0.66561 0.66875 0.67574 0.67991 0.68114 0.68355 0.68738 0.69132 0.69619 0.70294 0.70764 0.71064 0.71586 0.71983 0.72246 0.72832 0.73148 0.73277 0.73729 0.74926 0.75589 0.75687 0.76065 0.76923 0.77132 0.77560 0.77814 0.78425 0.79062 0.79287 0.79885 0.80545 0.80887 0.81375 0.81794 0.82162 0.82451 0.83513 0.83920 0.84089 0.84584 0.85662 0.86023 0.86578 0.87061 0.87796 0.88119 0.88976 0.89152 0.89853 0.90139 0.90297 0.91612 0.92285 0.92798 0.92881 0.93374 0.94030 0.94520 0.95190 0.96424 0.96628 0.97187 0.98198 0.98874 0.99401 0.99583 0.99918 1.00665 1.00837 1.01364 1.01657 1.01904 1.02413 1.03063 1.04003 1.04741 1.04955 1.05851 1.06441 1.06920 1.07168 1.07813 1.08390 1.08958 1.09098 1.09696 1.10739 1.10893 1.11570 1.11921 1.12044 1.12339 1.13303 1.13490 1.14683 1.14810 1.15558 1.15878 1.16181 1.16766 1.16984 1.17565 1.17717 1.18177 1.18671 1.19682 1.20434 1.20957 1.21585 1.21798 1.22209 1.22457 1.22854 1.23087 1.23464 1.24063 1.24638 1.24843 1.25633 1.26081 1.26341 1.26727 1.27246 1.27472 1.28369 1.28831 1.29199 1.29576 1.30145 1.31005 1.31223 1.33280 1.33424 1.33983 1.34845 1.35093 1.35310 1.35622 1.36575 1.36731 1.36915 1.37850 1.38436 1.39138 1.39405 1.39601 1.40008 1.40347 1.41667 1.41985 1.42419 1.43402 1.43818 1.44619 1.45378 1.45532 1.46510 1.47341 1.47682 1.48356 1.49101 1.49574 1.50013 1.50718 1.51081 1.51334 1.52735 1.53146 1.53946 1.54681 1.55316 1.55726 1.56409 1.56936 1.57839 1.58955 1.60045 1.60400 1.61562 1.62065 1.63278 1.64279 1.64653 1.66365 1.67375 1.67581 1.68476 1.69527 1.70729 1.71546 1.72004 1.72539 1.74203 1.75077 1.75508 1.76918 1.77976 1.78554 1.79777 1.80257 1.82159 1.82740 1.84307 1.85520 1.85938 1.86805 1.87072 1.88464 1.88897 1.90706 1.90923 1.91737 1.92703 1.93211 1.94054 1.95391 1.95608 1.96325 1.96874 1.97974 1.98234 1.98533 1.98788 2.00166 2.00725 2.01813 2.02312 2.02717 2.03700 2.04326 2.05585 2.06094 2.07044 2.07325 2.08395 2.08726 2.09298 2.10155 2.11119 2.11773 2.12218 2.12778 2.13907 2.14458 2.16028 2.16598 2.17535 2.18587 2.19450 2.19759 2.20848 2.21791 2.22949 2.24622 2.25193 2.26137 2.27290 2.28329 2.29356 2.30020 2.31256 2.33103 2.33388 2.35187 2.36412 2.39174 2.40159 2.41096 2.41442 2.41938 2.45119 2.45942 2.47359 2.49189 2.49977 2.51633 2.53767 2.55563 2.56149 2.57902 2.59666 2.60386 2.60761 2.64001 2.65233 2.66331 2.68782 2.70936 2.71144 2.72934 2.73986 2.75638 2.76321 2.77474 2.77541 2.78746 2.79098 2.79732 2.80889 2.82248 2.83284 2.84714 2.85307 2.85774 2.85962 2.87009 2.87455 2.88051 2.88855 2.89973 2.90908 2.91342 2.91594 2.92336 2.92801 2.94007 2.94218 2.94859 2.95310 2.96316 2.97582 2.98149 2.98598 2.99055 3.00519 3.01109 3.01663 3.02294 3.02431 3.03559 3.04348 3.04529 3.05827 3.06359 3.06570 3.07139 3.08197 3.09639 3.10416 3.10784 3.12240 3.12510 3.13301 3.14975 3.15301 3.17167 3.18539 3.18743 3.19261 3.20705 3.21447 3.22068 3.24371 3.24481 3.25988 3.27185 3.27472 3.28645 3.29361 3.30032 3.30406 3.31095 3.31953 3.32984 3.33255 3.34022 3.35106 3.36206 3.36528 3.37067 3.37498 3.38004 3.39420 3.39864 3.40992 3.41342 3.42490 3.42950 3.44447 3.45123 3.45879 3.46956 3.49002 3.49338 3.50146 3.50877 3.52778 3.54145 3.54388 3.55328 3.55859 3.56216 3.57272 3.57787 3.58475 3.58821 3.60054 3.60393 3.61185 3.62556 3.63640 3.65460 3.65645 3.66619 3.67850 3.68897 3.69582 3.70553 3.71317 3.73580 3.74285 3.75452 3.75790 3.77747 3.78480 3.79650 3.81412 3.82243 3.82584 3.83208 3.84492 3.85504 3.87611 3.88795 3.90214 3.91995 3.93544 3.94159 3.96068 3.96996 3.97579 3.99540 4.00189 4.02968 4.05001 4.07692 4.09238 4.10610 4.12046 4.12763 4.14368 4.15096 4.15866 4.18569 4.19230 4.19563 4.20933 4.22776 4.23039 4.23350 4.24729 4.25500 4.26298 4.27551 4.27861 4.28777 4.29848 4.30135 4.30410 4.31985 4.32715 4.33395 4.34077 4.35219 4.35636 4.36525 4.36781 4.37352 4.37731 4.39868 4.40620 4.40977 4.41859 4.43586 4.43876 4.45424 4.46828 4.48361 4.48681 4.50515 4.50929 4.51596 4.52212 4.53255 4.53912 4.55224 4.56201 4.56826 4.57962 4.59536 4.60544 4.61671 4.61839 4.63120 4.63760 4.64452 4.65991 4.66390 4.70381 4.71291 4.74253 4.77158 4.79083 4.80969 4.85836 4.87043 4.88889 4.91944 4.92924 4.94191 4.96153 5.00171 5.03621 5.05725 5.07223 5.10254 5.11020 5.12140 5.13388 5.18084 5.18509 5.21545 5.22427 5.25094 5.27185 5.28017 5.28807 5.31658 5.35202 5.36439 5.39583 5.40013 5.42183 5.43800 5.47250 5.48341 5.51564 5.53670 5.54211 5.56092 5.56438 5.57521 5.58999 5.60422 5.66751 5.67471 5.68443 5.69148 5.70688 5.71850 5.75801 5.76212 5.77311 5.78232 5.79612 5.81971 5.82828 5.86103 5.87174 5.89505 5.90599 5.92218 5.94499 5.95089 5.96646 5.98833 6.00507 6.02172 6.04202 6.10636 6.16411 6.28024 6.38683 6.40440 6.41194 6.44018 6.45883 6.55460 6.57981 6.61655 6.86414 6.93154 6.95065 7.04256 7.08003 7.11358 7.11956 7.14483 7.15387 7.17857 7.19205 7.20598 7.22794 7.23804 7.25616 7.26871 7.27701 7.30531 7.31058 7.33014 7.34001 7.34455 7.35063 7.37849 7.39438 7.39784 7.41400 7.42410 7.43694 7.44097 7.45685 7.46343 7.48733 7.49945 7.51528 7.54306 7.54936 7.55985 7.59676 7.61711 7.64070 7.67170 7.68735 7.69923 7.71409 7.76399 7.81129 7.85060 7.85635 7.89193 7.91095 7.93266 7.94072 7.94446 7.94875 7.95665 7.96197 7.96903 7.97503 7.99307 8.04574 8.11013 8.11180 8.12124 8.15965 8.21624 8.25895 8.27857 8.30009 8.34311 8.35995 8.40634 8.42123 8.45735 8.53438 8.55202 8.60546 8.67291 8.73256 8.92360 9.40246 10.41206 10.49690 10.57455 10.65435 10.70623 10.73915 11.04107 11.18074 11.33071 11.71864 14.41716 14.42106 14.42700 14.45587 14.46059 14.49062 14.49469 14.50843 14.53455 14.54942 14.56943 14.73719 14.76496 14.99553 14.99822 15.02838 15.09169 15.12096 15.14466 15.22304 17.63918 17.97623 18.06692 24.02815 24.30459 24.30606 24.31873 24.50339 24.59391 24.91484 24.98867 25.11438 25.15584 25.24584 25.36967 25.40172 25.59748 25.77972 36.32333 36.39493 50.24560 50.26945 50.27394 50.53893 189.76445 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.553118 -0.706595 -0.706899 -0.642089 -0.679826 -0.882468 -0.797820 0.210428 0.260406 0.483797 0.579686 0.554536 -0.497896 -0.097024 -0.575494 -0.350100 0.720125 1.109921 1.179402 -0.560516 -0.099064 -0.118017 0.155703 0.161431 0.149588 0.154370 0.139884 0.145498 0.137873 0.145645 0.167116 0.143740 0.163005 0.142768 0.191153 0.170848 -0.00000 -3.9697 -0.4394 -3.1040 5.0583 -107.4412 -131.3733 -138.0160 -4.7213 7.0568 -1.4995 18.1690 -5.7632 -12.4058 -4.7213 7.0568 -1.4995 -7.8506 20.4592 -7.1780 -5.7831 -10.6290 18.7993 0.4491 -6.9511 -15.1325 -9.0756 -5893.6812 -1865.0143 -1118.7561 -220.2887 142.6821 -22.4687 1.9573 18.2903 -13.0752 -1366.4729 -1215.7776 -475.0618 3.6171 38.7548 7.1947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA ALCAMI 2024-08-03T00:00:00.000 0 Single Point pyriftalid CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.0419689 RMSD=2.177e-09 Dipole=-1.6112158,0.2395212,1.143293 Quadrupole=13.6401833,-4.3299355,-9.3102478,3.6376861,-4.7302763,-1.6404839 PG=C01 [X(C15H14N2O4S1)] 0 0.4145817238 2.0624789568 -0.4086987282 0 -2.2962306813 -1.6398738214 -1.5253272543 0 -0.2989324335 -0.7293491204 -2.0288153492 0 4.8468287002 -0.051298679 -0.2927867232 0 1.30379051 -2.4087145223 1.6605068318 0 2.7218456499 0.8526486254 -0.3001922058 0 0.9297762669 -0.3338441177 0.7240468499 0 -3.4562970117 -1.3290796237 -0.7179825294 0 -3.0928301102 -0.0357480712 -0.0383410719 0 -1.8154351486 0.3351681246 -0.4363242024 0 -1.2130854342 1.498202338 0.0622050496 0 -1.3210095031 -0.675290519 -1.4071554413 0 -4.6923874538 -1.2616546814 -1.6040031308 0 -3.8387500797 0.7446299052 0.8372995558 0 -1.96080513 2.2848262127 0.9414075255 0 -3.2581297008 1.9173713586 1.3153182008 0 1.4544195498 0.6866270274 0.0635082788 0 3.5502774255 -0.1401105532 0.0353688036 0 1.7745875331 -1.3239403662 1.0251793947 0 3.1290425626 -1.2851207898 0.7105126506 0 5.2763438286 1.1083264759 -1.0274467291 0 -0.1143772012 -2.4907300629 1.8763653101 0 -3.5568107646 -2.1378258508 0.0144620048 0 -4.5768429976 -0.4742205065 -2.3517323203 0 -4.8432534526 -2.2144422681 -2.1142519312 0 -5.5760523522 -1.0438982965 -0.9984002894 0 -4.838043876 0.4549449315 1.1413567095 0 -1.5180271986 3.1843934935 1.3515873245 0 -3.8084200186 2.5510238603 2.0015968954 0 3.8035705626 -2.0912107917 0.9551900479 0 4.7463588409 1.1814160877 -1.9787190666 0 6.34137136 0.9570800807 -1.1926268423 0 5.1032745054 2.0188937876 -0.450980442 0 -0.2651273778 -3.4317892934 2.4020106098 0 -0.6470778588 -2.4998131174 0.9226336123 0 -0.4691115846 -1.6526679354 2.4788049628