Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization pyriftalid CONF12 gas EM64L-G16RevC.01 6-Sep-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:-.6153,.1741,2.0629;-2.2933,-1.2305,-2.0432;-1.0958,-1.9812,-.3153;2.5595,.2317,-1.7342;3.7961,-1.8478,2.237;1.1136,.1833,.0317;1.736,-.8795,2.0451;-2.9687,-.045,-2.4499;-2.705,.9235,-1.3367;-1.9342,.293,-.3842;-1.5265,.9533,.77;-1.6894,-1.0925,-.8398;-2.464,.4137,-3.8035;-3.1196,2.2348,-1.1776;-1.941,2.2675,.9366;-2.7312,2.8966,-.0237;.9063,-.2156,1.2659;2.2902,-.1345,-.4893;2.9112,-1.1818,1.5129;3.2616,-.8294,.2153;1.5388,.8835,-2.4684;3.4306,-2.2377,3.5503;-4.0379,-.2755,-2.5145;-1.4066,.674,-3.7607;-2.6009,-.3637,-4.5541;-3.0157,1.2955,-4.1297;-3.7297,2.732,-1.921;-1.6356,2.8102,1.8211;-3.0364,3.9224,.1356;4.2173,-1.0864,-.2155;1.2046,1.8014,-1.9837;.673,.2344,-2.6118;1.9761,1.1184,-3.4358;2.5652,-2.901,3.5495;3.2054,-1.3775,4.1812;4.2933,-2.7652,3.9495; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478447/Gau-3288073.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478447/" 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 CONF12 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 1.7633 1.7614 1.4237 1.3534 1.1905 1.3252 1.4163 1.3233 1.4179 1.3135 1.3255 1.3177 1.325 1.4989 1.5157 1.0956 1.3781 1.3844 1.3908 1.4789 1.388 1.0898 1.0893 1.0901 1.3858 1.0826 1.3937 1.0818 1.082 1.3867 1.3895 1.0793 1.0904 1.0915 1.0873 1.0904 1.0904 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 102.2622 112.3817 117.89 118.218 115.8838 115.8374 104.0303 110.4385 107.7351 114.1451 110.57 109.6315 108.4258 130.146 121.4251 121.3574 107.9565 130.6851 123.3783 118.9958 117.4872 122.5533 107.1917 130.254 111.1167 110.9483 110.093 108.623 108.0396 107.9132 117.656 121.6545 120.689 120.9325 119.2621 119.8025 121.1344 119.7563 119.107 119.6224 112.8181 127.5409 118.9007 118.2607 122.8373 119.2204 118.0306 122.749 115.1466 122.4602 122.3908 112.1951 111.4711 105.7093 108.4164 109.6867 109.3106 111.7923 111.8549 105.6047 108.442 109.5696 109.5293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65.0534 -119.3392 4.6749 -176.7744 0.874 123.7674 -116.5224 178.4524 -1.231 -3.4059 176.9903 58.8015 -63.0097 178.3201 1.4542 -178.4941 60.6844 -61.1478 179.7757 179.1056 0.7904 179.605 -0.8103 -178.7715 -0.3605 179.9876 -0.0667 -0.1362 -179.5023 -120.565 60.069 115.277 -64.0891 -62.8772 58.0805 177.4691 53.9037 174.8614 -65.75 178.5632 -60.4791 58.9095 179.7688 -0.5659 -0.799 178.8662 179.3507 -0.3682 0.0555 -179.6634 176.5522 0.8831 -3.0278 -178.6969 1.1024 -178.548 -179.2746 1.075 -176.125 4.4952 -0.2594 -179.6392 0.567 -179.9884 -179.7112 -0.2666 -0.4677 -179.9158 178.9088 -0.5393 -179.9624 -0.5079 0.4504 179.9049 179.9594 0.5046 0.0131 -179.4418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1993.5570398835 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= 1.16D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.70D-07 NBFU= 574 Berny optimization. local minimum Step number 13 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00607 0.00819 0.01054 0.01456 0.01517 0.01664 0.01870 0.01972 0.02096 0.02205 0.02231 0.02237 0.02250 0.02284 0.02308 0.02339 0.02470 0.02591 0.02699 0.02750 0.03246 0.04689 0.05058 0.05231 0.05739 0.05776 0.05821 0.07653 0.08789 0.10230 0.10288 0.10768 0.10777 0.14749 0.15841 0.15943 0.15993 0.15997 0.15999 0.16000 0.16000 0.16002 0.16006 0.16022 0.16039 0.16109 0.16331 0.21526 0.22130 0.23401 0.23592 0.23805 0.24783 0.24934 0.24969 0.24995 0.25002 0.25021 0.25312 0.26220 0.27783 0.28977 0.29483 0.30276 0.30576 0.31648 0.34078 0.34269 0.34665 0.34733 0.34768 0.34797 0.34836 0.34892 0.34931 0.35140 0.35277 0.35684 0.35753 0.35788 0.36089 0.37417 0.41101 0.42843 0.42996 0.43760 0.45485 0.46488 0.46948 0.47635 0.48109 0.48647 0.51587 0.56494 0.59150 0.60247 0.60863 0.61986 0.63198 0.76813 1.11573 -2.34864671e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 3.37516 3.37729 2.73410 2.60222 2.26283 2.53719 2.71405 2.53300 2.71809 2.50218 2.52544 2.51222 2.52374 2.84515 2.87667 2.07022 2.62419 2.62648 2.64818 2.80798 2.63992 2.06310 2.06228 2.06556 2.63260 2.04841 2.64395 2.04709 2.04867 2.62841 2.63474 2.03934 2.06263 2.06369 2.05698 2.06245 2.06266 2.05662 1.79712 1.94907 2.05155 2.05703 2.01706 2.01585 1.81604 1.91569 1.86192 2.00639 1.93230 1.92337 1.89891 2.26097 2.12327 2.11170 1.88755 2.28393 2.16829 2.06348 2.04991 2.12764 1.87196 2.28357 1.92623 1.92294 1.92010 1.90134 1.89530 1.89739 2.05439 2.11926 2.10954 2.11425 2.07929 2.08954 2.11252 2.09187 2.07869 2.09177 1.96305 2.22815 2.07655 2.05934 2.14729 2.08231 2.05488 2.14597 2.01163 2.13653 2.13483 1.94019 1.92638 1.83336 1.90746 1.93061 1.92512 1.93291 1.93424 1.83146 1.90433 1.93066 1.92972 1.04884 -2.15323 0.09191 -3.06998 0.03588 2.19155 -2.00796 3.08777 -0.04886 -0.11781 3.02461 1.05613 -1.06346 -3.13839 0.02597 -3.10808 1.04229 -1.07377 3.12607 -3.13731 0.02799 3.11103 -0.03143 -3.12770 -0.00835 3.14072 -0.00882 -0.00769 -3.14047 -2.10313 1.04728 1.98662 -1.14616 -1.09161 1.00883 3.10046 0.94792 3.04836 -1.14320 -3.13722 -1.03677 1.05485 3.12520 -0.02049 -0.02438 3.11312 3.13676 -0.00405 0.00497 -3.13584 3.10561 0.02407 -0.03084 -3.11238 0.04265 -3.09338 -3.10358 0.04358 -3.09080 0.06675 -0.00554 -3.13118 0.01368 3.13931 -3.12869 -0.00306 -0.01345 -3.13920 3.11210 -0.01365 -3.12564 -0.00448 0.01681 3.13797 3.13832 0.01714 0.00457 -3.11661 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 -0.00004 -0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00004 0.00005 -0.00006 -0.00010 -0.00012 -0.00016 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00005 0.00004 0.00003 0.00000 0.00000 0.00002 0.00002 3.37516 3.37729 2.73409 2.60222 2.26283 2.53722 2.71405 2.53302 2.71809 2.50217 2.52545 2.51223 2.52373 2.84515 2.87669 2.07022 2.62419 2.62648 2.64819 2.80798 2.63992 2.06310 2.06228 2.06555 2.63260 2.04841 2.64395 2.04709 2.04867 2.62840 2.63474 2.03934 2.06263 2.06368 2.05698 2.06245 2.06266 2.05662 1.79711 1.94906 2.05156 2.05702 2.01707 2.01585 1.81605 1.91566 1.86193 2.00638 1.93232 1.92337 1.89890 2.26098 2.12328 2.11169 1.88755 2.28393 2.16828 2.06348 2.04992 2.12763 1.87197 2.28357 1.92623 1.92294 1.92010 1.90134 1.89531 1.89739 2.05439 2.11926 2.10953 2.11424 2.07929 2.08954 2.11252 2.09186 2.07870 2.09177 1.96306 2.22814 2.07656 2.05934 2.14728 2.08231 2.05487 2.14598 2.01163 2.13653 2.13484 1.94019 1.92640 1.83336 1.90744 1.93060 1.92512 1.93291 1.93424 1.83147 1.90434 1.93067 1.92972 1.04880 -2.15328 0.09199 -3.06997 0.03573 2.19138 -2.00814 3.08794 -0.04873 -0.11781 3.02468 1.05636 -1.06322 -3.13817 0.02599 -3.10804 1.04222 -1.07383 3.12601 -3.13732 0.02804 3.11104 -0.03150 -3.12764 -0.00836 3.14071 -0.00885 -0.00758 -3.14034 -2.10299 1.04743 1.98675 -1.14600 -1.09165 1.00878 3.10041 0.94787 3.04830 -1.14325 -3.13725 -1.03681 1.05482 3.12522 -0.02053 -0.02438 3.11306 3.13675 -0.00406 0.00499 -3.13583 3.10559 0.02405 -0.03079 -3.11233 0.04259 -3.09347 -3.10370 0.04342 -3.09077 0.06678 -0.00552 -3.13116 0.01367 3.13931 -3.12869 -0.00306 -0.01346 -3.13921 3.11209 -0.01366 -3.12568 -0.00453 0.01685 3.13800 3.13832 0.01714 0.00458 -3.11660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000555 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.066017e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.7861 1.7872 1.4468 1.377 1.1974 1.3426 1.4362 1.3404 1.4383 1.3241 1.3364 1.3294 1.3355 1.5056 1.5223 1.0955 1.3887 1.3899 1.4014 1.4859 1.397 1.0917 1.0913 1.093 1.3931 1.084 1.3991 1.0833 1.0841 1.3909 1.3942 1.0792 1.0915 1.0921 1.0885 1.0914 1.0915 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 102.9676 111.6734 117.5453 117.8593 115.5692 115.4994 104.0513 109.7608 106.6803 114.9579 110.7124 110.2011 108.7993 129.5441 121.6547 120.9914 108.1487 130.8593 124.234 118.2289 117.4511 121.9049 107.2555 130.8389 110.3647 110.1766 110.0136 108.9387 108.5927 108.7122 117.708 121.4245 120.8675 121.1376 119.1343 119.7218 121.0383 119.8551 119.1004 119.8496 112.4746 127.6638 118.9778 117.9916 123.0306 119.3074 117.7358 122.9552 115.2579 122.4143 122.317 111.165 110.3737 105.0438 109.2892 110.6157 110.3011 110.7475 110.824 104.935 109.1103 110.6188 110.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.094 -123.3712 5.2663 -175.8971 2.0557 125.5667 -115.0476 176.9162 -2.7996 -6.7499 173.2971 60.5119 -60.9315 -179.8167 1.488 -178.08 59.7186 -61.5224 179.1104 -179.7546 1.6035 178.2488 -1.8008 -179.2039 -0.4786 179.9502 -0.5056 -0.4406 -179.9357 -120.5004 60.0045 113.8248 -65.6703 -62.5447 57.8018 177.6432 54.3116 174.6581 -65.5005 -179.7493 -59.4027 60.4387 179.0606 -1.1739 -1.3968 178.3687 179.7231 -0.2321 0.2846 -179.6706 177.9386 1.379 -1.7668 -178.3264 2.4436 -177.2375 -177.8222 2.4967 -177.0896 3.8246 -0.3176 -179.4035 0.784 179.8694 -179.2605 -0.1752 -0.7705 -179.8627 178.31 -0.7822 -179.0859 -0.2568 0.9633 179.7923 179.8125 0.9822 0.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0385238488 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:-.6153,.1741,2.0629;-2.2933,-1.2305,-2.0432;-1.0958,-1.9812,-.3153;2.5595,.2317,-1.7342;3.7961,-1.8478,2.2369;1.1135,.1833,.0317;1.736,-.8795,2.0451;-2.9687,-.045,-2.4499;-2.705,.9235,-1.3367;-1.9342,.293,-.3842;-1.5265,.9533,.77;-1.6894,-1.0925,-.8398;-2.464,.4137,-3.8035;-3.1196,2.2348,-1.1776;-1.941,2.2675,.9366;-2.7312,2.8966,-.0237;.9063,-.2156,1.2659;2.2902,-.1345,-.4893;2.9112,-1.1818,1.5129;3.2616,-.8294,.2153;1.5388,.8835,-2.4684;3.4306,-2.2377,3.5503;-4.0379,-.2755,-2.5145;-1.4066,.6739,-3.7607;-2.6009,-.3637,-4.5541;-3.0157,1.2955,-4.1297;-3.7297,2.732,-1.921;-1.6356,2.8102,1.8211;-3.0364,3.9224,.1356;4.2173,-1.0864,-.2155;1.2046,1.8014,-1.9837;.673,.2344,-2.6118;1.9761,1.1184,-3.4358;2.5652,-2.901,3.5495;3.2054,-1.3774,4.1812;4.2933,-2.7652,3.9495; 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4.110796 5.131004 5.252162 5.517441 3.980933 2.376729 4.724825 3.648303 0.000000 4.987117 8.128607 6.007007 5.946757 1.438349 4.904521 2.668611 9.124727 8.538078 7.186034 6.594933 6.892080 9.888907 9.330026 7.580598 8.885617 3.997649 4.731750 2.380638 3.655121 7.099801 0.000000 5.792308 2.050206 4.054195 6.584633 9.325576 5.742627 7.412807 1.095514 2.152591 3.056889 4.333568 3.004678 2.160833 3.001790 4.792946 4.259631 6.240255 6.603285 8.090173 7.785701 5.544470 9.879458 0.000000 5.947593 2.708334 4.400900 4.446395 8.401535 4.582236 6.837292 2.160069 2.778401 3.461729 4.569181 3.452091 1.091746 3.493344 5.018107 4.576201 5.636847 5.006599 7.111554 6.340503 3.100339 9.330671 3.067541 0.000000 6.990575 2.668086 4.811537 5.809178 9.494336 5.904078 7.958896 2.157373 3.481056 4.294761 5.617632 3.918711 1.091311 4.308353 6.151226 5.608088 6.819807 6.320740 8.260576 7.554487 4.590030 10.358719 2.493759 1.776582 0.000000 6.796773 3.375505 5.430137 6.167943 9.922155 5.994164 8.157098 2.156613 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1.791750 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:-.5817,-2.1545,.1199;2.4024,1.0992,1.8101;.3165,.3147,2.1366;-1.1154,2.6293,-1.2696;-4.8605,.2466,.2175;-.8985,.4181,-.6446;-2.7966,-.7864,.1418;3.5635,.7857,1.0059;3.1061,-.3509,.1309;1.7857,-.6502,.4398;1.0968,-1.6626,-.2415;1.3508,.2534,1.5364;4.0215,2.0291,.2565;3.8058,-1.0566,-.8408;1.7981,-2.3739,-1.2181;3.1351,-2.0798,-1.5071;-1.509,-.6528,-.1612;-1.6717,1.4945,-.8165;-3.5505,.297,-.0617;-3.0364,1.4983,-.548;.3142,2.6608,-1.4036;-5.3857,-.9781,.759;4.3445,.452,1.6978;3.2432,2.3667,-.4308;4.2446,2.8322,.9609;4.9233,1.8075,-.32;4.838,-.8233,-1.0753;1.2892,-3.156,-1.7684;3.647,-2.6514,-2.273;-3.6509,2.3745,-.6873;.6611,1.9004,-2.1056;.7905,2.5008,-.434;.5412,3.6582,-1.7758;-4.8946,-1.2259,1.7017;-5.249,-1.8028,.0572;-6.4445,-.783,.9182; 0.4714882 0.1866784 0.1614544 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= 593 593 593 593 593 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= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.06D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 1.60522186e+00 -6.86338005e-02 -1.33092934e+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 -0.003484637 -0.000789085 0.012987861 -0.001664920 -0.013215518 -0.012435706 0.007891410 -0.012243109 0.005745354 0.009364207 0.000204647 -0.009894488 0.012517418 -0.005160932 -0.000459564 -0.006687246 0.006134138 -0.007181674 -0.001326302 -0.003956290 0.011029978 -0.006674074 0.008604928 -0.004017680 -0.002852537 0.001951375 -0.002337575 0.001220384 -0.002646501 0.000097583 -0.001500897 0.000804917 0.000664181 0.000223437 0.007989092 0.006719461 0.001074588 0.000868237 -0.005164109 -0.003283551 0.002219296 -0.004131334 0.000168914 0.004249923 0.003569478 -0.001048633 0.005131316 0.001358429 -0.003098224 0.000320516 0.001378582 0.003717713 -0.004070773 0.007035190 -0.001235234 0.003429889 -0.007251227 0.004901203 -0.001262747 -0.002570876 -0.007786626 0.005539315 -0.008641993 -0.001025207 -0.004571361 0.012275778 -0.000189396 -0.001326907 0.000508238 0.001598030 -0.000274260 0.001061219 -0.000246730 -0.002044008 -0.000233194 -0.001337954 0.001933255 0.000078191 -0.000611613 0.000243000 -0.000953936 0.000294073 0.000519756 0.000932082 -0.000404427 0.001534910 0.000272559 -0.000051786 -0.000035989 0.000018847 0.000502032 0.000613846 0.001927153 -0.000239206 -0.001708123 0.001220750 0.001437516 -0.000130033 -0.000978222 -0.001410233 -0.000285993 -0.001662736 -0.000396293 0.002008384 -0.000585270 0.001644800 -0.000579110 -0.000381332 0.013215518 0.004683261 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.96204155383 -1388.96204206197 -0.000000508141 -1388.96204203414 0.000000027831 -1388.96204207529 -0.000000041152 -1388.96204207578 -0.000000000487 -1388.96204207604 -0.000000000259 -1388.96204207610 -0.000000000063 -1388.96204207601 0.000000000092 -1388.96204207608 -0.000000000073 -1388.96204207615 -0.000000000070 -1388.96204208 10 1.384511498693e+03 -7.221327620281e+03 2.467224893242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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) PT88687.700S Fri Sep 6 23:39:07 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 -0.001279 -0.013233 -0.223428 -0.155537 -0.157339 0.076055 0.021379 0.006038 0.076289 0.646632 0.112330 -0.126170 -0.470569 -0.594346 -0.101974 -0.162122 -0.815171 0.307785 0.156710 -0.301892 -0.153388 -0.243251 0.175549 0.148387 0.170473 0.146820 0.121097 0.150775 0.137160 0.133344 0.157691 0.145568 0.155192 0.162974 0.157150 0.154300 -0.00000 -88.86717 -19.17111 -19.16941 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26068 -10.23546 -10.22802 -10.22314 -10.21345 -10.20988 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11180 -1.09542 -1.09053 -1.03608 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74324 -0.73878 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2.13959 2.15978 2.18070 2.18419 2.19963 2.21876 2.24197 2.26353 2.28182 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43868 2.44364 2.45385 2.46235 2.47666 2.49658 2.50587 2.51827 2.52816 2.53218 2.53842 2.54180 2.56588 2.56972 2.60226 2.61329 2.61475 2.62705 2.65174 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73881 2.74193 2.75031 2.75804 2.76084 2.77233 2.77782 2.79062 2.80465 2.80746 2.81668 2.82911 2.83902 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93411 2.93982 2.96092 2.96710 2.98933 2.99591 3.01255 3.05351 3.05544 3.07375 3.09114 3.09580 3.10364 3.12576 3.14389 3.17943 3.18463 3.18978 3.19978 3.21048 3.22859 3.24477 3.30601 3.33307 3.33939 3.35369 3.38156 3.39951 3.40389 3.41435 3.43152 3.47198 3.52255 3.55403 3.57184 3.62834 3.67534 3.69656 3.77174 3.77409 3.78837 3.79229 3.79905 3.80424 3.81222 3.88870 3.90309 3.94291 3.96843 3.98350 3.98796 4.00967 4.07709 4.08159 4.11682 4.13156 4.18696 4.20733 4.29448 4.30472 4.33018 4.41516 4.59656 4.82669 4.88376 5.00800 5.03060 5.08412 5.12077 5.24111 5.27414 5.37520 5.39601 5.40931 5.67869 5.76234 5.83532 5.92460 8.04876 17.39506 17.56869 17.60752 23.53406 23.72260 23.79942 23.88417 23.90177 23.91488 23.91813 23.93215 23.93720 23.94532 23.95438 24.04738 24.07294 24.10489 24.15936 35.63563 35.70289 49.92446 49.94564 49.98130 50.07503 189.23248 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 -0.055199 -0.024407 -0.211469 -0.165767 -0.166579 0.078438 0.015896 0.036115 0.145960 0.798300 0.018658 -0.184659 -0.506958 -0.642352 -0.128950 -0.166290 -0.721636 0.223768 0.117785 -0.205754 -0.171317 -0.238545 0.177751 0.153780 0.172166 0.147221 0.122789 0.152573 0.139092 0.135824 0.159809 0.156208 0.157078 0.165120 0.159093 0.156458 -0.00000 1.63164446e+00 -2.05827683e-01 -1.24572427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1472 -0.5232 -3.1663 5.2439 -106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703 19.7646 -5.3201 -14.4445 4.6594 -6.3299 -0.2703 8.1609 20.8806 -10.6701 9.6780 -16.0420 16.8651 -1.4215 -8.8490 -13.6759 8.2734 -5586.0666 -2080.0631 -996.6490 213.7409 -116.3053 27.6913 18.3243 -14.4651 -10.6908 -1363.6434 -1175.5536 -492.0338 13.4360 -38.7995 -13.5858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1388.9620421 2.275E-9 3.04E-6 1.2597085,-5.536457,4.2767484,-8.8361582,8.445387,-5.7421666 C01 [X(C15H14N2O4S1)] -0.8857476 1.7158392 -0.7265016 -0.000000579 0.000000770 -0.000001155 -0.000002674 -0.000008497 -0.000005510 0.000001313 0.000001659 -0.000004161 0.000003560 0.000002289 -0.000002753 0.000004576 -0.000000328 -0.000002769 0.000002040 0.000000073 0.000005504 0.000008111 -0.000003358 -0.000006165 -0.000001861 0.000002347 0.000010293 -0.000001027 0.000003400 -0.000004348 0.000004930 -0.000003724 -0.000000430 -0.000000236 0.000001753 0.000002000 -0.000003816 0.000006303 0.000003440 0.000001693 0.000001146 -0.000003063 -0.000000857 -0.000000283 0.000000345 0.000000316 0.000002049 0.000002155 0.000001141 0.000000783 0.000001552 -0.000006917 -0.000000795 0.000001474 -0.000002236 -0.000008182 0.000001256 -0.000008530 0.000001943 0.000007559 0.000001217 0.000002084 -0.000001928 -0.000001805 -0.000000364 -0.000005154 -0.000003526 -0.000003387 0.000005151 0.000001660 -0.000000096 -0.000002013 0.000001705 0.000000156 0.000000171 0.000000531 -0.000000031 -0.000000456 0.000000462 0.000000064 0.000000672 0.000000235 0.000000935 0.000000406 0.000000963 0.000000443 -0.000000503 0.000000199 0.000001345 -0.000000250 -0.000000010 -0.000000948 -0.000000108 0.000000352 0.000000446 0.000000448 -0.000000493 0.000001964 0.000000925 -0.000000365 -0.000000652 -0.000000428 -0.000000203 -0.000000019 -0.000001306 0.000000410 0.000000013 -0.000001000 -0.000000280 -0.000001306 0.000000148 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:-.6016,.2211,2.1081;-2.1805,-1.1665,-2.1262;-1.0111,-1.9438,-.3651;2.5528,.1293,-1.7831;3.8464,-1.8468,2.2587;1.1254,.1779,.03;1.7692,-.8542,2.0774;-2.9198,.0209,-2.4961;-2.7179,.9545,-1.3323;-1.9296,.3201,-.3812;-1.5658,.9713,.8051;-1.6178,-1.0462,-.8752;-2.4169,.5443,-3.8342;-3.2007,2.2432,-1.1376;-2.0505,2.2663,1.0037;-2.8624,2.8891,.0495;.9295,-.1948,1.2853;2.297,-.1823,-.5025;2.9415,-1.1811,1.5274;3.2743,-.8693,.2099;1.4856,.7057,-2.5523;3.4894,-2.2068,3.6047;-3.9712,-.2758,-2.5769;-1.3678,.8366,-3.7578;-2.5149,-.2263,-4.6007;-3.0007,1.4171,-4.1378;-3.8201,2.7328,-1.8802;-1.7782,2.7987,1.9069;-3.2184,3.8959,.2364;4.2159,-1.1583,-.2311;1.1492,1.6477,-2.1156;.6427,.0139,-2.611;1.908,.8712,-3.5418;2.6058,-2.8473,3.6123;3.2908,-1.3168,4.2047;4.3546,-2.7426,3.9905; Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization pyriftalid CONF12 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:-.6016,.2211,2.1081;-2.1805,-1.1665,-2.1262;-1.0111,-1.9438,-.3651;2.5528,.1293,-1.7831;3.8464,-1.8468,2.2587;1.1254,.1779,.03;1.7692,-.8542,2.0774;-2.9198,.0209,-2.4961;-2.7179,.9545,-1.3323;-1.9296,.3201,-.3812;-1.5658,.9713,.8051;-1.6178,-1.0462,-.8752;-2.4169,.5443,-3.8342;-3.2007,2.2432,-1.1376;-2.0505,2.2663,1.0037;-2.8624,2.8891,.0495;.9295,-.1948,1.2853;2.297,-.1823,-.5025;2.9415,-1.1811,1.5274;3.2743,-.8693,.2099;1.4856,.7057,-2.5523;3.4894,-2.2068,3.6047;-3.9712,-.2758,-2.5769;-1.3678,.8366,-3.7578;-2.5149,-.2263,-4.6007;-3.0007,1.4171,-4.1378;-3.8201,2.7328,-1.8802;-1.7782,2.7987,1.9069;-3.2184,3.8959,.2364;4.2159,-1.1583,-.2311;1.1492,1.6477,-2.1156;.6427,.0139,-2.611;1.908,.8712,-3.5418;2.6058,-2.8473,3.6123;3.2908,-1.3168,4.2047;4.3546,-2.7426,3.9905; Optimization pyriftalid CONF12 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 1.7861 1.7872 1.4468 1.377 1.1974 1.3426 1.4362 1.3404 1.4383 1.3241 1.3364 1.3294 1.3355 1.5056 1.5223 1.0955 1.3887 1.3899 1.4014 1.4859 1.397 1.0917 1.0913 1.093 1.3931 1.084 1.3991 1.0833 1.0841 1.3909 1.3942 1.0792 1.0915 1.0921 1.0885 1.0914 1.0915 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 102.9676 111.6734 117.5453 117.8593 115.5692 115.4994 104.0513 109.7608 106.6803 114.9579 110.7124 110.2011 108.7993 129.5441 121.6547 120.9914 108.1487 130.8593 124.234 118.2289 117.4511 121.9049 107.2555 130.8389 110.3647 110.1766 110.0136 108.9387 108.5927 108.7122 117.708 121.4245 120.8675 121.1376 119.1343 119.7218 121.0383 119.8551 119.1004 119.8496 112.4746 127.6638 118.9778 117.9916 123.0306 119.3074 117.7358 122.9552 115.2579 122.4143 122.317 111.165 110.3737 105.0438 109.2892 110.6157 110.3011 110.7475 110.824 104.935 109.1103 110.6188 110.5648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 60.094 -123.3712 5.2663 -175.8971 2.0557 125.5667 -115.0476 176.9162 -2.7996 -6.7499 173.2971 60.5119 -60.9315 -179.8167 1.488 -178.08 59.7186 -61.5224 179.1104 -179.7546 1.6035 178.2488 -1.8008 -179.2039 -0.4786 179.9502 -0.5056 -0.4406 -179.9357 -120.5004 60.0045 113.8248 -65.6703 -62.5447 57.8018 177.6432 54.3116 174.6581 -65.5005 -179.7493 -59.4027 60.4387 179.0606 -1.1739 -1.3968 178.3687 179.7231 -0.2321 0.2846 -179.6706 177.9386 1.379 -1.7668 -178.3264 2.4436 -177.2375 -177.8222 2.4967 -177.0896 3.8246 -0.3176 -179.4035 0.784 179.8694 -179.2605 -0.1752 -0.7705 -179.8627 178.31 -0.7822 -179.0859 -0.2568 0.9633 179.7923 179.8125 0.9822 0.2616 -178.5687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00268 0.00445 0.00484 0.00565 0.00702 0.00939 0.01082 0.01192 0.01297 0.01511 0.01631 0.01744 0.01843 0.01966 0.01986 0.02248 0.02410 0.02434 0.02764 0.02866 0.04099 0.04349 0.04392 0.04476 0.04595 0.05218 0.05278 0.05804 0.07027 0.07679 0.08359 0.08471 0.08490 0.08547 0.09859 0.11071 0.11329 0.11947 0.12290 0.12455 0.12821 0.12891 0.14635 0.15578 0.15850 0.16923 0.17006 0.17524 0.18495 0.18666 0.18710 0.18890 0.19042 0.19259 0.19763 0.20930 0.21338 0.22383 0.22485 0.23355 0.23645 0.23905 0.24970 0.25765 0.26654 0.27668 0.28455 0.30081 0.31131 0.32118 0.32969 0.33267 0.33308 0.33483 0.33557 0.33662 0.33788 0.33926 0.34227 0.34358 0.34470 0.35543 0.35562 0.35652 0.35871 0.35985 0.36156 0.37022 0.39836 0.40916 0.42069 0.42646 0.45348 0.46453 0.49314 0.50115 0.51442 0.52765 0.56485 0.59994 0.66513 0.88878 Angle between quadratic step and forces= 71.20 degrees. 1 2 0.00018953 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 3.37516 3.37729 2.73410 2.60222 2.26283 2.53719 2.71405 2.53300 2.71809 2.50218 2.52544 2.51222 2.52374 2.84515 2.87667 2.07022 2.62419 2.62648 2.64818 2.80798 2.63992 2.06310 2.06228 2.06556 2.63260 2.04841 2.64395 2.04709 2.04867 2.62841 2.63474 2.03934 2.06263 2.06369 2.05698 2.06245 2.06266 2.05662 1.79712 1.94907 2.05155 2.05703 2.01706 2.01585 1.81604 1.91569 1.86192 2.00639 1.93230 1.92337 1.89891 2.26097 2.12327 2.11170 1.88755 2.28393 2.16829 2.06348 2.04991 2.12764 1.87196 2.28357 1.92623 1.92294 1.92010 1.90134 1.89530 1.89739 2.05439 2.11926 2.10954 2.11425 2.07929 2.08954 2.11252 2.09187 2.07869 2.09177 1.96305 2.22815 2.07655 2.05934 2.14729 2.08231 2.05488 2.14597 2.01163 2.13653 2.13483 1.94019 1.92638 1.83336 1.90746 1.93061 1.92512 1.93291 1.93424 1.83146 1.90433 1.93066 1.92972 1.04884 -2.15323 0.09191 -3.06998 0.03588 2.19155 -2.00796 3.08777 -0.04886 -0.11781 3.02461 1.05613 -1.06346 -3.13839 0.02597 -3.10808 1.04229 -1.07377 3.12607 -3.13731 0.02799 3.11103 -0.03143 -3.12770 -0.00835 3.14072 -0.00882 -0.00769 -3.14047 -2.10313 1.04728 1.98662 -1.14616 -1.09161 1.00883 3.10046 0.94792 3.04836 -1.14320 -3.13722 -1.03677 1.05485 3.12520 -0.02049 -0.02438 3.11312 3.13676 -0.00405 0.00497 -3.13584 3.10561 0.02407 -0.03084 -3.11238 0.04265 -3.09338 -3.10358 0.04358 -3.09080 0.06675 -0.00554 -3.13118 0.01368 3.13931 -3.12869 -0.00306 -0.01345 -3.13920 3.11210 -0.01365 -3.12564 -0.00448 0.01681 3.13797 3.13832 0.01714 0.00457 -3.11661 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00011 0.00007 -0.00021 -0.00024 -0.00027 0.00023 0.00021 0.00009 0.00015 0.00028 0.00030 0.00028 0.00004 0.00004 -0.00011 -0.00011 -0.00011 -0.00002 0.00003 -0.00001 -0.00006 0.00006 0.00002 -0.00003 -0.00004 0.00014 0.00015 0.00018 0.00019 0.00017 0.00018 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00003 -0.00002 0.00003 -0.00011 -0.00014 -0.00016 -0.00020 0.00007 0.00006 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00011 0.00007 -0.00021 -0.00024 -0.00027 0.00023 0.00021 0.00009 0.00015 0.00028 0.00030 0.00028 0.00004 0.00004 -0.00011 -0.00011 -0.00011 -0.00002 0.00003 -0.00001 -0.00006 0.00006 0.00002 -0.00003 -0.00004 0.00014 0.00015 0.00018 0.00019 0.00017 0.00018 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00003 -0.00002 0.00003 -0.00011 -0.00014 -0.00016 -0.00020 0.00007 0.00006 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 3.37516 3.37729 2.73410 2.60222 2.26283 2.53721 2.71406 2.53301 2.71811 2.50218 2.52545 2.51222 2.52372 2.84514 2.87670 2.07021 2.62420 2.62648 2.64819 2.80798 2.63992 2.06310 2.06228 2.06555 2.63260 2.04841 2.64396 2.04709 2.04867 2.62841 2.63475 2.03934 2.06263 2.06368 2.05698 2.06245 2.06266 2.05662 1.79712 1.94905 2.05156 2.05701 2.01707 2.01586 1.81605 1.91566 1.86192 2.00638 1.93234 1.92337 1.89890 2.26098 2.12327 2.11170 1.88755 2.28393 2.16828 2.06348 2.04991 2.12762 1.87198 2.28357 1.92622 1.92294 1.92010 1.90133 1.89530 1.89740 2.05440 2.11926 2.10953 2.11424 2.07929 2.08954 2.11252 2.09186 2.07870 2.09176 1.96307 2.22814 2.07656 2.05935 2.14728 2.08231 2.05487 2.14597 2.01163 2.13654 2.13483 1.94018 1.92640 1.83336 1.90744 1.93061 1.92513 1.93290 1.93423 1.83146 1.90435 1.93067 1.92972 1.04885 -2.15326 0.09202 -3.06992 0.03566 2.19131 -2.00823 3.08801 -0.04866 -0.11771 3.02475 1.05642 -1.06315 -3.13811 0.02601 -3.10804 1.04217 -1.07388 3.12596 -3.13733 0.02802 3.11102 -0.03149 -3.12764 -0.00834 3.14069 -0.00886 -0.00755 -3.14032 -2.10295 1.04746 1.98678 -1.14598 -1.09161 1.00881 3.10045 0.94790 3.04833 -1.14322 -3.13720 -1.03677 1.05487 3.12522 -0.02051 -0.02436 3.11309 3.13676 -0.00405 0.00498 -3.13582 3.10554 0.02403 -0.03085 -3.11236 0.04254 -3.09352 -3.10375 0.04338 -3.09073 0.06681 -0.00552 -3.13116 0.01366 3.13931 -3.12871 -0.00307 -0.01345 -3.13921 3.11210 -0.01366 -3.12565 -0.00450 0.01686 3.13801 3.13833 0.01715 0.00457 -3.11660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001059 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.973735e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.7861 1.7872 1.4468 1.377 1.1974 1.3426 1.4362 1.3404 1.4383 1.3241 1.3364 1.3294 1.3355 1.5056 1.5223 1.0955 1.3887 1.3899 1.4014 1.4859 1.397 1.0917 1.0913 1.093 1.3931 1.084 1.3991 1.0833 1.0841 1.3909 1.3942 1.0792 1.0915 1.0921 1.0885 1.0914 1.0915 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 102.9676 111.6734 117.5453 117.8593 115.5692 115.4994 104.0513 109.7608 106.6803 114.9579 110.7124 110.2011 108.7993 129.5441 121.6547 120.9914 108.1487 130.8593 124.234 118.2289 117.4511 121.9049 107.2555 130.8389 110.3647 110.1766 110.0136 108.9387 108.5927 108.7122 117.708 121.4245 120.8675 121.1376 119.1343 119.7218 121.0383 119.8551 119.1004 119.8496 112.4746 127.6638 118.9778 117.9916 123.0306 119.3074 117.7358 122.9552 115.2579 122.4143 122.317 111.165 110.3737 105.0438 109.2892 110.6157 110.3011 110.7475 110.824 104.935 109.1103 110.6188 110.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.094 -123.3712 5.2663 -175.8971 2.0557 125.5667 -115.0476 176.9162 -2.7996 -6.7499 173.2971 60.5119 -60.9315 -179.8167 1.488 -178.08 59.7186 -61.5224 179.1104 -179.7546 1.6035 178.2488 -1.8008 -179.2039 -0.4786 179.9502 -0.5056 -0.4406 -179.9357 -120.5004 60.0045 113.8248 -65.6703 -62.5447 57.8018 177.6432 54.3116 174.6581 -65.5005 -179.7493 -59.4027 60.4387 179.0606 -1.1739 -1.3968 178.3687 179.7231 -0.2321 0.2846 -179.6706 177.9386 1.379 -1.7668 -178.3264 2.4436 -177.2375 -177.8222 2.4967 -177.0896 3.8246 -0.3176 -179.4035 0.784 179.8694 -179.2605 -0.1752 -0.7705 -179.8627 178.31 -0.7822 -179.0859 -0.2568 0.9633 179.7923 179.8125 0.9822 0.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1980.6681171071 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 -0.0389308371 0.000000 4.727349 0.000000 3.312264 2.252335 0.000000 5.010009 4.919454 4.360075 0.000000 4.907476 7.484203 5.521700 4.681312 0.000000 2.702390 4.169623 3.036854 2.308071 4.058343 0.000000 2.603432 5.776483 3.857846 4.060204 2.309282 2.381533 0.000000 5.158718 1.446823 3.470417 5.519883 8.478017 4.771707 6.608233 0.000000 4.105193 2.327624 3.499748 5.353903 7.989471 4.150875 5.918705 1.505587 0.000000 2.823110 2.306102 2.443134 4.700416 6.710174 3.085856 4.593994 2.354288 1.388660 0.000000 1.786059 3.679803 3.189744 4.936697 6.272617 2.910828 4.009123 3.692508 2.428214 1.401358 0.000000 3.396847 1.377034 1.197436 4.427243 6.349764 3.137377 4.497356 2.336902 2.328476 1.485921 2.626076 0.000000 6.221735 2.428966 4.494546 5.392282 9.059168 5.254878 7.377367 1.522270 2.553087 3.494376 4.736023 3.453094 0.000000 4.623640 3.693830 4.787609 6.163445 8.827422 4.933935 6.680526 2.619753 1.389873 2.426089 2.839843 3.659814 3.282129 0.000000 2.738962 4.647332 4.547382 5.789975 7.298363 3.923795 5.047858 4.248053 2.760986 2.391718 1.396985 3.832761 5.148242 2.430695 0.000000 4.057998 4.652654 5.191914 6.348183 8.503947 4.822215 6.291006 3.835376 2.381822 2.766869 2.435258 4.229752 4.558455 1.393110 1.399121 0.000000 1.787187 4.717517 3.090129 3.486519 3.490673 1.324097 1.329409 5.400223 4.634222 3.349160 2.795823 3.446949 6.160660 5.373300 3.875149 5.041449 0.000000 3.921711 4.863476 3.750403 1.342625 3.576991 1.336407 2.717697 5.588453 5.208678 4.258136 4.238179 4.026328 5.818003 6.042480 5.212080 6.029788 2.250928 0.000000 3.854433 6.291565 4.448186 3.581656 1.340408 2.717975 1.335506 7.210240 6.690813 5.442787 5.046763 5.155366 7.774040 7.520245 6.089265 7.241280 2.253788 2.352323 0.000000 4.451405 5.941457 4.455370 2.343112 2.340966 2.397287 2.398605 6.817757 6.450688 5.370781 5.212394 5.014173 7.123401 7.309551 6.230304 7.198015 2.666454 1.390894 1.394243 0.000000 5.129385 4.138479 4.247027 1.436215 5.935828 2.660185 4.893681 4.458642 4.384039 4.065251 4.544705 3.938693 4.110796 5.131004 5.252162 5.517441 3.980933 2.376729 4.724825 3.648303 0.000000 4.987117 8.128607 6.007007 5.946757 1.438349 4.904521 2.668611 9.124727 8.538078 7.186034 6.594933 6.892080 9.888907 9.330026 7.580598 8.885617 3.997649 4.731750 2.380638 3.655121 7.099801 0.000000 5.792308 2.050206 4.054195 6.584633 9.325576 5.742627 7.412807 1.095514 2.152591 3.056889 4.333568 3.004678 2.160833 3.001790 4.792946 4.259631 6.240255 6.603285 8.090173 7.785701 5.544470 9.879458 0.000000 5.947593 2.708334 4.400900 4.446395 8.401535 4.582236 6.837292 2.160069 2.778401 3.461729 4.569181 3.452091 1.091746 3.493344 5.018107 4.576201 5.636847 5.006599 7.111554 6.340503 3.100339 9.330671 3.067541 0.000000 6.990575 2.668086 4.811537 5.809178 9.494336 5.904078 7.958896 2.157373 3.481056 4.294761 5.617632 3.918711 1.091311 4.308353 6.151226 5.608088 6.819807 6.320740 8.260576 7.554487 4.590030 10.358719 2.493759 1.776582 0.000000 6.796773 3.375505 5.430137 6.167943 9.922155 5.994164 8.157098 2.156613 2.857365 4.057357 5.166216 4.315609 1.093045 3.118274 5.296997 4.440590 6.888686 6.621098 8.611262 7.969031 4.811068 10.733129 2.498803 1.774152 1.775127 0.000000 5.707356 4.237234 5.661852 6.884910 9.842686 5.885133 7.731098 2.923141 2.162805 3.412090 3.923800 4.487915 3.252222 1.083970 3.415523 2.159922 6.414848 6.914914 8.523502 8.226521 5.719453 10.388174 3.091971 3.624204 4.226265 2.738485 0.000000 2.840537 5.670215 5.314266 6.284886 7.303412 4.338482 5.094774 5.329742 3.844059 3.376685 2.144431 4.748581 6.200862 3.406036 1.083272 2.152645 4.083959 5.594583 6.185310 6.470124 5.909178 7.462253 5.862353 6.008906 7.214045 6.319932 4.303045 0.000000 4.884140 5.682238 6.271817 7.181433 9.326271 5.721458 7.129456 4.750972 3.370972 3.850838 3.407078 5.312436 5.333451 2.149351 2.146670 1.084108 5.919376 6.899162 8.086231 8.053840 6.331110 9.673871 5.087727 5.360748 6.394162 5.032438 2.488945 2.463484 0.000000 5.530215 6.671282 5.287475 2.613982 2.609521 3.377137 3.377626 7.578863 7.331749 6.322673 6.247998 5.870297 7.737923 8.209660 7.247175 8.158647 3.745515 2.169886 2.171933 1.079174 4.039463 4.042365 8.562236 6.898931 8.078742 8.600822 9.079599 7.493919 9.001872 0.000000 4.789545 4.359701 4.542025 2.094294 6.214528 2.600825 4.921911 4.398631 4.006062 3.774895 4.044695 4.056145 4.109514 4.498110 4.511193 4.724577 3.874189 2.696046 4.948338 4.032319 1.091494 7.283945 5.489241 3.112852 4.807632 4.622099 5.091883 5.106393 5.446352 4.563979 0.000000 4.884770 3.098155 3.407577 2.085035 6.118816 2.689765 4.899381 3.564287 3.716600 3.417961 4.179004 3.040853 3.337398 4.681063 5.039130 5.256498 3.912473 2.687267 4.882556 3.957703 1.092056 7.188268 4.623109 2.456384 3.739860 4.192100 5.276682 5.833331 6.171402 4.450447 1.780857 0.000000 6.216243 4.782412 5.151355 2.014723 6.692575 3.721652 5.879788 5.012326 5.127115 5.002011 5.565349 4.818556 4.347012 5.810458 6.186893 6.302845 5.039359 3.240190 5.565733 4.355662 1.088507 7.940286 6.067242 3.283030 4.678380 4.974706 6.248024 6.855081 7.050118 4.517355 1.792445 1.789494 0.000000 4.686754 7.659253 5.451453 6.162278 2.090987 4.916965 2.651084 8.721862 8.200266 6.822806 6.313801 6.420311 9.601047 9.065856 7.391613 8.689199 3.906508 4.912094 2.689868 3.991914 7.202839 1.091403 9.390254 9.147591 10.027149 10.472858 10.129087 7.348840 9.528356 4.496294 7.425320 7.125295 8.092905 0.000000 4.681014 8.368884 6.307362 6.204063 2.092007 4.934730 2.656087 9.233703 8.480652 7.138826 6.354441 7.069152 10.033193 9.129781 7.184386 8.533347 3.918872 4.942905 2.703376 4.019828 7.280579 1.091511 9.990577 9.473156 10.603297 10.800620 10.197604 6.921846 9.235253 4.534030 7.302128 7.432202 8.167519 1.778364 0.000000 6.073809 9.088782 6.957063 6.695517 2.014981 5.885843 3.729674 10.130620 9.592749 8.245211 7.680530 7.888129 10.857375 10.403735 8.662351 9.966621 5.053808 5.565594 3.240693 4.355384 7.932899 1.088315 10.887435 10.275830 11.284073 11.724841 11.457402 8.523993 10.747738 4.511267 8.175220 8.059610 8.705284 1.792247 1.791750 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:-.5817,-2.1545,.1199;2.4024,1.0992,1.8101;.3165,.3147,2.1366;-1.1154,2.6293,-1.2696;-4.8605,.2466,.2175;-.8985,.4181,-.6446;-2.7966,-.7864,.1418;3.5635,.7857,1.0059;3.1061,-.3509,.1309;1.7857,-.6502,.4398;1.0968,-1.6626,-.2415;1.3508,.2534,1.5364;4.0215,2.0291,.2565;3.8058,-1.0566,-.8408;1.7981,-2.3739,-1.2181;3.1351,-2.0798,-1.5071;-1.509,-.6528,-.1612;-1.6717,1.4945,-.8165;-3.5505,.297,-.0617;-3.0364,1.4983,-.548;.3142,2.6608,-1.4036;-5.3857,-.9781,.759;4.3445,.452,1.6978;3.2432,2.3667,-.4308;4.2446,2.8322,.9609;4.9233,1.8075,-.32;4.838,-.8233,-1.0753;1.2892,-3.156,-1.7684;3.647,-2.6514,-2.273;-3.6509,2.3745,-.6873;.6611,1.9004,-2.1056;.7905,2.5008,-.434;.5412,3.6582,-1.7758;-4.8946,-1.2259,1.7017;-5.249,-1.8028,.0572;-6.4445,-.783,.9182; 0.4714882 0.1866784 0.1614544 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= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.06D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96204207614 -1388.96204207616 -0.000000000013 -1388.96204208 2 1.384511498773e+03 -7.221327620871e+03 2.467224893752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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. 11135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 800000000 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 79.00% of shell-pairs survive, threshold= 0.20 IRatSp=79. 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= 3.27D+02 5.88D+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= 8.57D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 9.61D-01 1.35D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 5.45D-03 8.98D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.77D-05 3.17D-04. 103 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 2.75D-08 1.15D-05. 51 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 3.44D-11 4.36D-07. 4 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.57D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 698 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.844 6.730 215.776 -25.013 8.124 161.723 426.819 11.710 345.090 -49.280 15.983 268.295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68885.300S Sat Sep 7 02:03:24 2024 -88.86717 -19.17111 -19.16941 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26068 -10.23546 -10.22802 -10.22314 -10.21345 -10.20988 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11180 -1.09542 -1.09053 -1.03608 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74324 -0.73878 -0.70176 -0.67684 -0.66576 -0.63620 -0.62775 -0.62140 -0.57663 -0.55981 -0.54751 -0.53590 -0.51223 -0.50330 -0.49926 -0.49301 -0.49017 -0.47792 -0.47662 -0.46363 -0.46029 -0.44731 -0.44098 -0.42887 -0.42411 -0.42188 -0.41912 -0.41092 -0.40367 -0.39374 -0.38805 -0.37330 -0.37078 -0.36411 -0.36118 -0.35665 -0.34900 -0.31736 -0.30988 -0.29539 -0.28717 -0.28241 -0.28030 -0.27444 -0.26376 -0.23126 -0.07156 -0.04609 -0.02642 -0.01427 -0.01010 0.00376 0.00742 0.01119 0.01614 0.02363 0.02594 0.03131 0.03324 0.03554 0.03817 0.04244 0.04572 0.05141 0.05452 0.06037 0.06148 0.06408 0.06581 0.07265 0.07861 0.08127 0.08456 0.08887 0.09344 0.09507 0.09855 0.10655 0.10847 0.11102 0.11554 0.11757 0.12294 0.12469 0.13063 0.13576 0.13797 0.13936 0.14238 0.14536 0.14574 0.15066 0.15372 0.15599 0.16079 0.16302 0.16352 0.16585 0.16680 0.17282 0.17477 0.17900 0.18042 0.18756 0.18879 0.19045 0.19363 0.19643 0.19905 0.20283 0.20549 0.20797 0.21437 0.21591 0.21751 0.22208 0.22497 0.23017 0.23151 0.23421 0.23823 0.24516 0.24559 0.25122 0.25353 0.25459 0.25584 0.25874 0.26407 0.26657 0.27041 0.27196 0.27310 0.27935 0.28130 0.28669 0.29166 0.29392 0.29674 0.30352 0.30736 0.30904 0.31029 0.31293 0.31911 0.32140 0.32369 0.33533 0.33863 0.34193 0.34604 0.34734 0.35051 0.35738 0.36053 0.36601 0.36930 0.37087 0.37543 0.38213 0.38655 0.39371 0.39791 0.40327 0.40905 0.40973 0.42077 0.42442 0.43088 0.43623 0.44249 0.44675 0.45040 0.45488 0.46194 0.47027 0.47791 0.48128 0.49088 0.49697 0.50288 0.50440 0.52114 0.52762 0.53674 0.54638 0.55153 0.55847 0.56500 0.57001 0.57641 0.58476 0.58734 0.59574 0.60361 0.60879 0.61334 0.61945 0.62311 0.63054 0.63898 0.64285 0.65126 0.65291 0.65881 0.66205 0.66444 0.67224 0.67884 0.68394 0.69358 0.70091 0.70709 0.71655 0.71863 0.72317 0.72578 0.72818 0.74024 0.74476 0.74895 0.75442 0.75603 0.76566 0.77785 0.78132 0.78821 0.79139 0.79986 0.81819 0.82616 0.83543 0.83834 0.84944 0.85867 0.86933 0.88867 0.89461 0.90727 0.91905 0.92658 0.92857 0.93869 0.94923 0.95383 0.95731 0.96479 0.97621 0.97949 0.98626 0.99493 0.99560 1.00540 1.01366 1.01894 1.02253 1.02957 1.03579 1.04405 1.05026 1.05485 1.06272 1.07865 1.08452 1.08514 1.09597 1.10272 1.11173 1.13695 1.14149 1.14695 1.15498 1.16408 1.16825 1.17814 1.19732 1.21027 1.22038 1.23058 1.23521 1.26083 1.26657 1.28754 1.29315 1.29489 1.30361 1.31721 1.33315 1.33668 1.34726 1.34968 1.36502 1.39004 1.39095 1.39473 1.40312 1.40861 1.43468 1.44389 1.44815 1.47030 1.47454 1.49044 1.49889 1.51502 1.51920 1.52304 1.53585 1.54172 1.54845 1.55705 1.56111 1.56358 1.57655 1.58152 1.59315 1.59891 1.61154 1.61874 1.63076 1.63517 1.64428 1.65323 1.66290 1.66745 1.67995 1.68893 1.69963 1.70181 1.71081 1.72241 1.73125 1.73948 1.74365 1.75249 1.75746 1.76735 1.79331 1.79967 1.80829 1.81594 1.83333 1.84713 1.85315 1.87787 1.88577 1.89068 1.89681 1.90897 1.92271 1.92700 1.93737 1.94601 1.95724 1.96248 1.97402 1.97843 1.99492 2.00150 2.01148 2.01542 2.02486 2.03331 2.03815 2.05598 2.07462 2.10201 2.10638 2.10745 2.12136 2.12649 2.13959 2.15978 2.18070 2.18419 2.19963 2.21876 2.24197 2.26353 2.28182 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43868 2.44364 2.45385 2.46235 2.47666 2.49658 2.50587 2.51827 2.52816 2.53218 2.53842 2.54180 2.56588 2.56972 2.60226 2.61329 2.61475 2.62705 2.65174 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73881 2.74193 2.75031 2.75804 2.76084 2.77233 2.77782 2.79062 2.80465 2.80746 2.81668 2.82911 2.83902 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93411 2.93982 2.96092 2.96710 2.98933 2.99591 3.01255 3.05351 3.05544 3.07375 3.09114 3.09580 3.10364 3.12576 3.14389 3.17943 3.18463 3.18978 3.19978 3.21048 3.22859 3.24477 3.30601 3.33307 3.33939 3.35369 3.38156 3.39951 3.40389 3.41435 3.43152 3.47198 3.52255 3.55403 3.57184 3.62834 3.67534 3.69656 3.77174 3.77409 3.78837 3.79229 3.79905 3.80424 3.81222 3.88870 3.90309 3.94291 3.96843 3.98350 3.98796 4.00967 4.07709 4.08159 4.11682 4.13156 4.18696 4.20733 4.29448 4.30472 4.33018 4.41516 4.59656 4.82669 4.88376 5.00800 5.03060 5.08412 5.12077 5.24111 5.27414 5.37520 5.39601 5.40931 5.67869 5.76234 5.83532 5.92460 8.04876 17.39506 17.56869 17.60752 23.53406 23.72260 23.79942 23.88417 23.90177 23.91488 23.91813 23.93215 23.93720 23.94532 23.95438 24.04738 24.07294 24.10489 24.15936 35.63563 35.70289 49.92446 49.94564 49.98130 50.07503 189.23248 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 -0.055199 -0.024407 -0.211469 -0.165767 -0.166580 0.078438 0.015896 0.036115 0.145960 0.798300 0.018658 -0.184659 -0.506958 -0.642352 -0.128950 -0.166290 -0.721636 0.223768 0.117785 -0.205754 -0.171317 -0.238545 0.177751 0.153780 0.172166 0.147221 0.122789 0.152573 0.139092 0.135824 0.159809 0.156208 0.157078 0.165120 0.159093 0.156458 -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 -0.055199 -0.024407 -0.211469 -0.165767 -0.166580 0.078438 0.015896 0.213866 0.145960 0.798300 0.018658 -0.184659 -0.033791 -0.519562 0.023623 -0.027198 -0.721636 0.223768 0.117785 -0.069930 0.301777 0.242127 -0.00000 1.63164449e+00 -2.05827682e-01 -1.24572423e+00 2.98843780e+02 6.72989017e+00 2.15776471e+02 -2.50129523e+01 8.12399466e+00 1.61722983e+02 -0.0010 0.0003 0.0008 1.9115 2.5246 3.9986 19.1445 36.8467 51.2739 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 19.1399 36.8435 51.2736 74.3037 82.7362 120.8854 131.5454 140.8582 151.4086 154.4938 181.6500 185.1022 188.3085 202.7101 234.6244 242.5235 243.3755 255.2095 288.6944 323.3502 347.8491 382.9305 410.2594 435.1307 452.8811 504.4162 509.0243 538.1240 578.2398 600.4407 624.9163 631.2173 649.7108 675.5016 694.4089 705.3547 707.0760 771.2915 795.7483 797.2510 817.6708 838.8710 858.9125 922.2975 924.7604 931.6383 950.9842 999.7452 1001.8815 1020.1772 1038.7640 1062.1997 1071.8777 1073.4867 1107.8769 1128.6974 1166.4840 1172.9505 1177.9456 1187.8513 1197.0726 1201.7839 1219.2168 1230.1590 1258.5075 1306.7861 1323.1649 1332.8337 1357.4400 1365.1365 1409.2413 1410.3150 1425.4801 1457.3087 1483.4507 1485.1357 1486.8660 1490.4045 1493.3288 1496.5755 1499.1572 1502.3598 1504.4323 1585.5104 1616.5375 1624.3385 1629.4830 1837.7589 3029.2320 3037.0973 3038.2711 3041.3554 3108.2753 3110.9269 3114.2303 3120.8519 3143.0319 3146.6519 3167.9501 3181.5714 3192.9808 3235.7346 5.1101 6.3208 5.3131 3.1103 5.0617 3.6251 4.4086 5.2389 3.5414 2.7975 3.3874 1.3605 1.8127 4.7904 2.1950 2.1759 2.1309 4.6809 3.5496 5.0639 6.8698 5.0726 4.9850 5.7558 10.0761 4.4995 6.6023 5.2914 6.3884 6.2387 6.3665 5.7758 4.7566 5.3512 4.6406 10.6817 3.7861 2.7184 1.5951 6.6443 3.9116 2.2092 4.0581 5.0849 1.5597 5.6612 3.2110 1.3360 10.0339 3.5002 8.5947 3.2447 2.1478 2.2733 2.1600 2.0930 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriftalid CONF12 gas Redundant internal coordinates found in file. 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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 1980.6681171071 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 -0.0389308371 0.000000 4.727349 0.000000 3.312264 2.252335 0.000000 5.010009 4.919454 4.360075 0.000000 4.907476 7.484203 5.521700 4.681312 0.000000 2.702390 4.169623 3.036854 2.308071 4.058343 0.000000 2.603432 5.776483 3.857846 4.060204 2.309282 2.381533 0.000000 5.158718 1.446823 3.470417 5.519883 8.478017 4.771707 6.608233 0.000000 4.105193 2.327624 3.499748 5.353903 7.989471 4.150875 5.918705 1.505587 0.000000 2.823110 2.306102 2.443134 4.700416 6.710174 3.085856 4.593994 2.354288 1.388660 0.000000 1.786059 3.679803 3.189744 4.936697 6.272617 2.910828 4.009123 3.692508 2.428214 1.401358 0.000000 3.396847 1.377034 1.197436 4.427243 6.349764 3.137377 4.497356 2.336902 2.328476 1.485921 2.626076 0.000000 6.221735 2.428966 4.494546 5.392282 9.059168 5.254878 7.377367 1.522270 2.553087 3.494376 4.736023 3.453094 0.000000 4.623640 3.693830 4.787609 6.163445 8.827422 4.933935 6.680526 2.619753 1.389873 2.426089 2.839843 3.659814 3.282129 0.000000 2.738962 4.647332 4.547382 5.789975 7.298363 3.923795 5.047858 4.248053 2.760986 2.391718 1.396985 3.832761 5.148242 2.430695 0.000000 4.057998 4.652654 5.191914 6.348183 8.503947 4.822215 6.291006 3.835376 2.381822 2.766869 2.435258 4.229752 4.558455 1.393110 1.399121 0.000000 1.787187 4.717517 3.090129 3.486519 3.490673 1.324097 1.329409 5.400223 4.634222 3.349160 2.795823 3.446949 6.160660 5.373300 3.875149 5.041449 0.000000 3.921711 4.863476 3.750403 1.342625 3.576991 1.336407 2.717697 5.588453 5.208678 4.258136 4.238179 4.026328 5.818003 6.042480 5.212080 6.029788 2.250928 0.000000 3.854433 6.291565 4.448186 3.581656 1.340408 2.717975 1.335506 7.210240 6.690813 5.442787 5.046763 5.155366 7.774040 7.520245 6.089265 7.241280 2.253788 2.352323 0.000000 4.451405 5.941457 4.455370 2.343112 2.340966 2.397287 2.398605 6.817757 6.450688 5.370781 5.212394 5.014173 7.123401 7.309551 6.230304 7.198015 2.666454 1.390894 1.394243 0.000000 5.129385 4.138479 4.247027 1.436215 5.935828 2.660185 4.893681 4.458642 4.384039 4.065251 4.544705 3.938693 4.110796 5.131004 5.252162 5.517441 3.980933 2.376729 4.724825 3.648303 0.000000 4.987117 8.128607 6.007007 5.946757 1.438349 4.904521 2.668611 9.124727 8.538078 7.186034 6.594933 6.892080 9.888907 9.330026 7.580598 8.885617 3.997649 4.731750 2.380638 3.655121 7.099801 0.000000 5.792308 2.050206 4.054195 6.584633 9.325576 5.742627 7.412807 1.095514 2.152591 3.056889 4.333568 3.004678 2.160833 3.001790 4.792946 4.259631 6.240255 6.603285 8.090173 7.785701 5.544470 9.879458 0.000000 5.947593 2.708334 4.400900 4.446395 8.401535 4.582236 6.837292 2.160069 2.778401 3.461729 4.569181 3.452091 1.091746 3.493344 5.018107 4.576201 5.636847 5.006599 7.111554 6.340503 3.100339 9.330671 3.067541 0.000000 6.990575 2.668086 4.811537 5.809178 9.494336 5.904078 7.958896 2.157373 3.481056 4.294761 5.617632 3.918711 1.091311 4.308353 6.151226 5.608088 6.819807 6.320740 8.260576 7.554487 4.590030 10.358719 2.493759 1.776582 0.000000 6.796773 3.375505 5.430137 6.167943 9.922155 5.994164 8.157098 2.156613 2.857365 4.057357 5.166216 4.315609 1.093045 3.118274 5.296997 4.440590 6.888686 6.621098 8.611262 7.969031 4.811068 10.733129 2.498803 1.774152 1.775127 0.000000 5.707356 4.237234 5.661852 6.884910 9.842686 5.885133 7.731098 2.923141 2.162805 3.412090 3.923800 4.487915 3.252222 1.083970 3.415523 2.159922 6.414848 6.914914 8.523502 8.226521 5.719453 10.388174 3.091971 3.624204 4.226265 2.738485 0.000000 2.840537 5.670215 5.314266 6.284886 7.303412 4.338482 5.094774 5.329742 3.844059 3.376685 2.144431 4.748581 6.200862 3.406036 1.083272 2.152645 4.083959 5.594583 6.185310 6.470124 5.909178 7.462253 5.862353 6.008906 7.214045 6.319932 4.303045 0.000000 4.884140 5.682238 6.271817 7.181433 9.326271 5.721458 7.129456 4.750972 3.370972 3.850838 3.407078 5.312436 5.333451 2.149351 2.146670 1.084108 5.919376 6.899162 8.086231 8.053840 6.331110 9.673871 5.087727 5.360748 6.394162 5.032438 2.488945 2.463484 0.000000 5.530215 6.671282 5.287475 2.613982 2.609521 3.377137 3.377626 7.578863 7.331749 6.322673 6.247998 5.870297 7.737923 8.209660 7.247175 8.158647 3.745515 2.169886 2.171933 1.079174 4.039463 4.042365 8.562236 6.898931 8.078742 8.600822 9.079599 7.493919 9.001872 0.000000 4.789545 4.359701 4.542025 2.094294 6.214528 2.600825 4.921911 4.398631 4.006062 3.774895 4.044695 4.056145 4.109514 4.498110 4.511193 4.724577 3.874189 2.696046 4.948338 4.032319 1.091494 7.283945 5.489241 3.112852 4.807632 4.622099 5.091883 5.106393 5.446352 4.563979 0.000000 4.884770 3.098155 3.407577 2.085035 6.118816 2.689765 4.899381 3.564287 3.716600 3.417961 4.179004 3.040853 3.337398 4.681063 5.039130 5.256498 3.912473 2.687267 4.882556 3.957703 1.092056 7.188268 4.623109 2.456384 3.739860 4.192100 5.276682 5.833331 6.171402 4.450447 1.780857 0.000000 6.216243 4.782412 5.151355 2.014723 6.692575 3.721652 5.879788 5.012326 5.127115 5.002011 5.565349 4.818556 4.347012 5.810458 6.186893 6.302845 5.039359 3.240190 5.565733 4.355662 1.088507 7.940286 6.067242 3.283030 4.678380 4.974706 6.248024 6.855081 7.050118 4.517355 1.792445 1.789494 0.000000 4.686754 7.659253 5.451453 6.162278 2.090987 4.916965 2.651084 8.721862 8.200266 6.822806 6.313801 6.420311 9.601047 9.065856 7.391613 8.689199 3.906508 4.912094 2.689868 3.991914 7.202839 1.091403 9.390254 9.147591 10.027149 10.472858 10.129087 7.348840 9.528356 4.496294 7.425320 7.125295 8.092905 0.000000 4.681014 8.368884 6.307362 6.204063 2.092007 4.934730 2.656087 9.233703 8.480652 7.138826 6.354441 7.069152 10.033193 9.129781 7.184386 8.533347 3.918872 4.942905 2.703376 4.019828 7.280579 1.091511 9.990577 9.473156 10.603297 10.800620 10.197604 6.921846 9.235253 4.534030 7.302128 7.432202 8.167519 1.778364 0.000000 6.073809 9.088782 6.957063 6.695517 2.014981 5.885843 3.729674 10.130620 9.592749 8.245211 7.680530 7.888129 10.857375 10.403735 8.662351 9.966621 5.053808 5.565594 3.240693 4.355384 7.932899 1.088315 10.887435 10.275830 11.284073 11.724841 11.457402 8.523993 10.747738 4.511267 8.175220 8.059610 8.705284 1.792247 1.791750 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:-.5817,-2.1545,.1199;2.4024,1.0992,1.8101;.3165,.3147,2.1366;-1.1154,2.6293,-1.2696;-4.8605,.2466,.2175;-.8985,.4181,-.6446;-2.7966,-.7864,.1418;3.5635,.7857,1.0059;3.1061,-.3509,.1309;1.7857,-.6502,.4398;1.0968,-1.6626,-.2415;1.3508,.2534,1.5364;4.0215,2.0291,.2565;3.8058,-1.0566,-.8408;1.7981,-2.3739,-1.2181;3.1351,-2.0798,-1.5071;-1.509,-.6528,-.1612;-1.6717,1.4945,-.8165;-3.5505,.297,-.0617;-3.0364,1.4983,-.548;.3142,2.6608,-1.4036;-5.3857,-.9781,.759;4.3445,.452,1.6978;3.2432,2.3667,-.4308;4.2446,2.8322,.9609;4.9233,1.8075,-.32;4.838,-.8233,-1.0753;1.2892,-3.156,-1.7684;3.647,-2.6514,-2.273;-3.6509,2.3745,-.6873;.6611,1.9004,-2.1056;.7905,2.5008,-.434;.5412,3.6582,-1.7758;-4.8946,-1.2259,1.7017;-5.249,-1.8028,.0572;-6.4445,-.783,.9182; 0.4714882 0.1866784 0.1614544 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= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.06D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96204207613 -1388.96204207608 0.000000000043 -1388.96204208 2 1.384511498756e+03 -7.221327620808e+03 2.467224893706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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. PT834.900S Sat Sep 7 02:05:11 2024 -88.86717 -19.17111 -19.16941 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26068 -10.23546 -10.22802 -10.22314 -10.21345 -10.20988 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11180 -1.09542 -1.09053 -1.03608 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74324 -0.73878 -0.70176 -0.67684 -0.66576 -0.63620 -0.62775 -0.62140 -0.57663 -0.55981 -0.54751 -0.53590 -0.51223 -0.50330 -0.49926 -0.49301 -0.49017 -0.47792 -0.47662 -0.46363 -0.46029 -0.44731 -0.44098 -0.42887 -0.42411 -0.42188 -0.41912 -0.41092 -0.40367 -0.39374 -0.38805 -0.37330 -0.37078 -0.36411 -0.36118 -0.35665 -0.34900 -0.31736 -0.30988 -0.29539 -0.28717 -0.28241 -0.28030 -0.27444 -0.26376 -0.23126 -0.07156 -0.04609 -0.02642 -0.01427 -0.01010 0.00376 0.00742 0.01119 0.01614 0.02363 0.02594 0.03131 0.03324 0.03554 0.03817 0.04244 0.04572 0.05141 0.05452 0.06037 0.06148 0.06408 0.06581 0.07265 0.07861 0.08127 0.08456 0.08887 0.09344 0.09507 0.09855 0.10655 0.10847 0.11102 0.11554 0.11757 0.12294 0.12469 0.13063 0.13576 0.13797 0.13936 0.14238 0.14536 0.14574 0.15066 0.15372 0.15599 0.16079 0.16302 0.16352 0.16585 0.16680 0.17282 0.17477 0.17900 0.18042 0.18756 0.18879 0.19045 0.19363 0.19643 0.19905 0.20283 0.20549 0.20797 0.21437 0.21591 0.21751 0.22208 0.22497 0.23017 0.23151 0.23421 0.23823 0.24516 0.24559 0.25122 0.25353 0.25459 0.25584 0.25874 0.26407 0.26657 0.27041 0.27196 0.27310 0.27935 0.28130 0.28669 0.29166 0.29392 0.29674 0.30352 0.30736 0.30904 0.31029 0.31293 0.31911 0.32140 0.32369 0.33533 0.33863 0.34193 0.34604 0.34734 0.35051 0.35738 0.36053 0.36601 0.36930 0.37087 0.37543 0.38213 0.38655 0.39371 0.39791 0.40327 0.40905 0.40973 0.42077 0.42442 0.43088 0.43623 0.44249 0.44675 0.45040 0.45488 0.46194 0.47027 0.47791 0.48128 0.49088 0.49697 0.50288 0.50440 0.52114 0.52762 0.53674 0.54638 0.55153 0.55847 0.56500 0.57001 0.57641 0.58476 0.58734 0.59574 0.60361 0.60879 0.61334 0.61945 0.62311 0.63054 0.63898 0.64285 0.65126 0.65291 0.65881 0.66205 0.66444 0.67224 0.67884 0.68394 0.69358 0.70091 0.70709 0.71655 0.71863 0.72317 0.72578 0.72818 0.74024 0.74476 0.74895 0.75442 0.75603 0.76566 0.77785 0.78132 0.78821 0.79139 0.79986 0.81819 0.82616 0.83543 0.83834 0.84944 0.85867 0.86933 0.88867 0.89461 0.90727 0.91905 0.92658 0.92857 0.93869 0.94923 0.95383 0.95731 0.96479 0.97621 0.97949 0.98626 0.99493 0.99560 1.00540 1.01366 1.01894 1.02253 1.02957 1.03579 1.04405 1.05026 1.05485 1.06272 1.07865 1.08452 1.08514 1.09597 1.10272 1.11173 1.13695 1.14149 1.14695 1.15498 1.16408 1.16825 1.17814 1.19732 1.21027 1.22038 1.23058 1.23521 1.26083 1.26657 1.28754 1.29315 1.29489 1.30361 1.31721 1.33315 1.33668 1.34726 1.34968 1.36502 1.39004 1.39095 1.39473 1.40312 1.40861 1.43468 1.44389 1.44815 1.47030 1.47454 1.49044 1.49889 1.51502 1.51920 1.52304 1.53585 1.54172 1.54845 1.55705 1.56111 1.56358 1.57655 1.58152 1.59315 1.59891 1.61154 1.61874 1.63076 1.63517 1.64428 1.65323 1.66290 1.66745 1.67995 1.68893 1.69963 1.70181 1.71081 1.72241 1.73125 1.73948 1.74365 1.75249 1.75746 1.76735 1.79331 1.79967 1.80829 1.81594 1.83333 1.84713 1.85315 1.87787 1.88577 1.89068 1.89681 1.90897 1.92271 1.92700 1.93737 1.94601 1.95724 1.96248 1.97402 1.97843 1.99492 2.00150 2.01148 2.01542 2.02486 2.03331 2.03815 2.05598 2.07462 2.10201 2.10638 2.10745 2.12136 2.12649 2.13959 2.15978 2.18070 2.18419 2.19963 2.21876 2.24197 2.26353 2.28182 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43868 2.44364 2.45385 2.46235 2.47666 2.49658 2.50587 2.51827 2.52816 2.53218 2.53842 2.54180 2.56588 2.56972 2.60226 2.61329 2.61475 2.62705 2.65174 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73881 2.74193 2.75031 2.75804 2.76084 2.77233 2.77782 2.79062 2.80465 2.80746 2.81668 2.82911 2.83902 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93411 2.93982 2.96092 2.96710 2.98933 2.99591 3.01255 3.05351 3.05544 3.07375 3.09114 3.09580 3.10364 3.12576 3.14389 3.17943 3.18463 3.18978 3.19978 3.21048 3.22859 3.24477 3.30601 3.33307 3.33939 3.35369 3.38156 3.39951 3.40389 3.41435 3.43152 3.47198 3.52255 3.55403 3.57184 3.62834 3.67534 3.69656 3.77174 3.77409 3.78837 3.79229 3.79905 3.80424 3.81222 3.88870 3.90309 3.94291 3.96843 3.98350 3.98796 4.00967 4.07709 4.08159 4.11682 4.13156 4.18696 4.20733 4.29448 4.30472 4.33018 4.41516 4.59656 4.82669 4.88376 5.00800 5.03060 5.08412 5.12077 5.24111 5.27414 5.37520 5.39601 5.40931 5.67869 5.76234 5.83532 5.92460 8.04876 17.39506 17.56869 17.60752 23.53406 23.72260 23.79942 23.88417 23.90177 23.91488 23.91813 23.93215 23.93720 23.94532 23.95438 24.04738 24.07294 24.10489 24.15936 35.63563 35.70289 49.92446 49.94564 49.98130 50.07503 189.23248 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 -0.055199 -0.024407 -0.211469 -0.165767 -0.166580 0.078438 0.015896 0.036115 0.145960 0.798300 0.018658 -0.184659 -0.506958 -0.642352 -0.128950 -0.166290 -0.721636 0.223768 0.117785 -0.205754 -0.171317 -0.238545 0.177751 0.153780 0.172166 0.147221 0.122789 0.152573 0.139092 0.135824 0.159809 0.156208 0.157078 0.165120 0.159093 0.156458 -0.00000 4.1472 -0.5232 -3.1663 5.2439 -106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703 19.7646 -5.3201 -14.4445 4.6594 -6.3299 -0.2703 8.1609 20.8806 -10.6701 9.6780 -16.0420 16.8651 -1.4215 -8.8490 -13.6759 8.2734 -5586.0666 -2080.0631 -996.6490 213.7409 -116.3053 27.6913 18.3243 -14.4651 -10.6908 -1363.6434 -1175.5536 -492.0338 13.4360 -38.7995 -13.5858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction pyriftalid CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9620421 RMSD=2.677e-10 Dipole=-0.8857476,1.7158392,-0.7265016 Quadrupole=1.2597084,-5.5364568,4.2767485,-8.8361581,8.4453867,-5.7421666 PG=C01 [X(C15H14N2O4S1)] 0 -0.6015961365 0.221139804 2.1080661635 0 -2.1804878324 -1.1665424113 -2.1262307888 0 -1.0111420429 -1.9437617373 -0.3651027865 0 2.5528019828 0.1293296702 -1.7831465962 0 3.8463748157 -1.8467557732 2.2586897578 0 1.125412192 0.1779212136 0.0299698109 0 1.7691630758 -0.8542294209 2.0773949393 0 -2.9197697346 0.0208729418 -2.4960992692 0 -2.7178857635 0.9544758292 -1.3323037578 0 -1.9296199103 0.3200935998 -0.381213245 0 -1.5658049873 0.9712607175 0.8051363524 0 -1.6178317158 -1.0462007187 -0.8751672889 0 -2.4168848224 0.54427627 -3.8341803775 0 -3.2007194926 2.2431539572 -1.1375555391 0 -2.050539005 2.2663228761 1.0036647684 0 -2.862401603 2.8891413904 0.0494559545 0 0.9294720666 -0.1947699259 1.2853346857 0 2.2970318618 -0.1823320863 -0.5024864891 0 2.9414553421 -1.1811113489 1.5274353893 0 3.2743336079 -0.8693362474 0.2098989226 0 1.4856122374 0.7056622506 -2.5523408648 0 3.4894481824 -2.2067525149 3.6047411725 0 -3.9712407917 -0.2758121297 -2.5769482696 0 -1.3677891985 0.8366265324 -3.7577656274 0 -2.5148997713 -0.2263362829 -4.6006724104 0 -3.0006683842 1.4170793599 -4.1377572702 0 -3.8201319734 2.7328413096 -1.8802034221 0 -1.7782031837 2.7986953297 1.9069313752 0 -3.2184412631 3.8959037412 0.2364213182 0 4.2159491806 -1.158298231 -0.2310971151 0 1.1492085359 1.6477066707 -2.1155971326 0 0.6426574485 0.01387518 -2.6110286057 0 1.9079502155 0.8711562528 -3.5418300411 0 2.6058338586 -2.8473227214 3.6122591156 0 3.2907869332 -1.3168257184 4.204708494 0 4.3545717811 -2.7426115855 3.9905458539 Gaussian 16 7-Sep-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:-.6016,.2211,2.1081;-2.1805,-1.1665,-2.1262;-1.0111,-1.9438,-.3651;2.5528,.1293,-1.7831;3.8464,-1.8468,2.2587;1.1254,.1779,.03;1.7692,-.8542,2.0774;-2.9198,.0209,-2.4961;-2.7179,.9545,-1.3323;-1.9296,.3201,-.3812;-1.5658,.9713,.8051;-1.6178,-1.0462,-.8752;-2.4169,.5443,-3.8342;-3.2007,2.2432,-1.1376;-2.0505,2.2663,1.0037;-2.8624,2.8891,.0495;.9295,-.1948,1.2853;2.297,-.1823,-.5025;2.9415,-1.1811,1.5274;3.2743,-.8693,.2099;1.4856,.7057,-2.5523;3.4894,-2.2068,3.6047;-3.9712,-.2758,-2.5769;-1.3678,.8366,-3.7578;-2.5149,-.2263,-4.6007;-3.0007,1.4171,-4.1378;-3.8201,2.7328,-1.8802;-1.7782,2.7987,1.9069;-3.2184,3.8959,.2364;4.2159,-1.1583,-.2311;1.1492,1.6477,-2.1156;.6427,.0139,-2.611;1.908,.8712,-3.5418;2.6058,-2.8473,3.6123;3.2908,-1.3168,4.2047;4.3546,-2.7426,3.9905; 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 CONF12 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 1980.6681171071 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 -0.0389308371 0.000000 4.727349 0.000000 3.312264 2.252335 0.000000 5.010009 4.919454 4.360075 0.000000 4.907476 7.484203 5.521700 4.681312 0.000000 2.702390 4.169623 3.036854 2.308071 4.058343 0.000000 2.603432 5.776483 3.857846 4.060204 2.309282 2.381533 0.000000 5.158718 1.446823 3.470417 5.519883 8.478017 4.771707 6.608233 0.000000 4.105193 2.327624 3.499748 5.353903 7.989471 4.150875 5.918705 1.505587 0.000000 2.823110 2.306102 2.443134 4.700416 6.710174 3.085856 4.593994 2.354288 1.388660 0.000000 1.786059 3.679803 3.189744 4.936697 6.272617 2.910828 4.009123 3.692508 2.428214 1.401358 0.000000 3.396847 1.377034 1.197436 4.427243 6.349764 3.137377 4.497356 2.336902 2.328476 1.485921 2.626076 0.000000 6.221735 2.428966 4.494546 5.392282 9.059168 5.254878 7.377367 1.522270 2.553087 3.494376 4.736023 3.453094 0.000000 4.623640 3.693830 4.787609 6.163445 8.827422 4.933935 6.680526 2.619753 1.389873 2.426089 2.839843 3.659814 3.282129 0.000000 2.738962 4.647332 4.547382 5.789975 7.298363 3.923795 5.047858 4.248053 2.760986 2.391718 1.396985 3.832761 5.148242 2.430695 0.000000 4.057998 4.652654 5.191914 6.348183 8.503947 4.822215 6.291006 3.835376 2.381822 2.766869 2.435258 4.229752 4.558455 1.393110 1.399121 0.000000 1.787187 4.717517 3.090129 3.486519 3.490673 1.324097 1.329409 5.400223 4.634222 3.349160 2.795823 3.446949 6.160660 5.373300 3.875149 5.041449 0.000000 3.921711 4.863476 3.750403 1.342625 3.576991 1.336407 2.717697 5.588453 5.208678 4.258136 4.238179 4.026328 5.818003 6.042480 5.212080 6.029788 2.250928 0.000000 3.854433 6.291565 4.448186 3.581656 1.340408 2.717975 1.335506 7.210240 6.690813 5.442787 5.046763 5.155366 7.774040 7.520245 6.089265 7.241280 2.253788 2.352323 0.000000 4.451405 5.941457 4.455370 2.343112 2.340966 2.397287 2.398605 6.817757 6.450688 5.370781 5.212394 5.014173 7.123401 7.309551 6.230304 7.198015 2.666454 1.390894 1.394243 0.000000 5.129385 4.138479 4.247027 1.436215 5.935828 2.660185 4.893681 4.458642 4.384039 4.065251 4.544705 3.938693 4.110796 5.131004 5.252162 5.517441 3.980933 2.376729 4.724825 3.648303 0.000000 4.987117 8.128607 6.007007 5.946757 1.438349 4.904521 2.668611 9.124727 8.538078 7.186034 6.594933 6.892080 9.888907 9.330026 7.580598 8.885617 3.997649 4.731750 2.380638 3.655121 7.099801 0.000000 5.792308 2.050206 4.054195 6.584633 9.325576 5.742627 7.412807 1.095514 2.152591 3.056889 4.333568 3.004678 2.160833 3.001790 4.792946 4.259631 6.240255 6.603285 8.090173 7.785701 5.544470 9.879458 0.000000 5.947593 2.708334 4.400900 4.446395 8.401535 4.582236 6.837292 2.160069 2.778401 3.461729 4.569181 3.452091 1.091746 3.493344 5.018107 4.576201 5.636847 5.006599 7.111554 6.340503 3.100339 9.330671 3.067541 0.000000 6.990575 2.668086 4.811537 5.809178 9.494336 5.904078 7.958896 2.157373 3.481056 4.294761 5.617632 3.918711 1.091311 4.308353 6.151226 5.608088 6.819807 6.320740 8.260576 7.554487 4.590030 10.358719 2.493759 1.776582 0.000000 6.796773 3.375505 5.430137 6.167943 9.922155 5.994164 8.157098 2.156613 2.857365 4.057357 5.166216 4.315609 1.093045 3.118274 5.296997 4.440590 6.888686 6.621098 8.611262 7.969031 4.811068 10.733129 2.498803 1.774152 1.775127 0.000000 5.707356 4.237234 5.661852 6.884910 9.842686 5.885133 7.731098 2.923141 2.162805 3.412090 3.923800 4.487915 3.252222 1.083970 3.415523 2.159922 6.414848 6.914914 8.523502 8.226521 5.719453 10.388174 3.091971 3.624204 4.226265 2.738485 0.000000 2.840537 5.670215 5.314266 6.284886 7.303412 4.338482 5.094774 5.329742 3.844059 3.376685 2.144431 4.748581 6.200862 3.406036 1.083272 2.152645 4.083959 5.594583 6.185310 6.470124 5.909178 7.462253 5.862353 6.008906 7.214045 6.319932 4.303045 0.000000 4.884140 5.682238 6.271817 7.181433 9.326271 5.721458 7.129456 4.750972 3.370972 3.850838 3.407078 5.312436 5.333451 2.149351 2.146670 1.084108 5.919376 6.899162 8.086231 8.053840 6.331110 9.673871 5.087727 5.360748 6.394162 5.032438 2.488945 2.463484 0.000000 5.530215 6.671282 5.287475 2.613982 2.609521 3.377137 3.377626 7.578863 7.331749 6.322673 6.247998 5.870297 7.737923 8.209660 7.247175 8.158647 3.745515 2.169886 2.171933 1.079174 4.039463 4.042365 8.562236 6.898931 8.078742 8.600822 9.079599 7.493919 9.001872 0.000000 4.789545 4.359701 4.542025 2.094294 6.214528 2.600825 4.921911 4.398631 4.006062 3.774895 4.044695 4.056145 4.109514 4.498110 4.511193 4.724577 3.874189 2.696046 4.948338 4.032319 1.091494 7.283945 5.489241 3.112852 4.807632 4.622099 5.091883 5.106393 5.446352 4.563979 0.000000 4.884770 3.098155 3.407577 2.085035 6.118816 2.689765 4.899381 3.564287 3.716600 3.417961 4.179004 3.040853 3.337398 4.681063 5.039130 5.256498 3.912473 2.687267 4.882556 3.957703 1.092056 7.188268 4.623109 2.456384 3.739860 4.192100 5.276682 5.833331 6.171402 4.450447 1.780857 0.000000 6.216243 4.782412 5.151355 2.014723 6.692575 3.721652 5.879788 5.012326 5.127115 5.002011 5.565349 4.818556 4.347012 5.810458 6.186893 6.302845 5.039359 3.240190 5.565733 4.355662 1.088507 7.940286 6.067242 3.283030 4.678380 4.974706 6.248024 6.855081 7.050118 4.517355 1.792445 1.789494 0.000000 4.686754 7.659253 5.451453 6.162278 2.090987 4.916965 2.651084 8.721862 8.200266 6.822806 6.313801 6.420311 9.601047 9.065856 7.391613 8.689199 3.906508 4.912094 2.689868 3.991914 7.202839 1.091403 9.390254 9.147591 10.027149 10.472858 10.129087 7.348840 9.528356 4.496294 7.425320 7.125295 8.092905 0.000000 4.681014 8.368884 6.307362 6.204063 2.092007 4.934730 2.656087 9.233703 8.480652 7.138826 6.354441 7.069152 10.033193 9.129781 7.184386 8.533347 3.918872 4.942905 2.703376 4.019828 7.280579 1.091511 9.990577 9.473156 10.603297 10.800620 10.197604 6.921846 9.235253 4.534030 7.302128 7.432202 8.167519 1.778364 0.000000 6.073809 9.088782 6.957063 6.695517 2.014981 5.885843 3.729674 10.130620 9.592749 8.245211 7.680530 7.888129 10.857375 10.403735 8.662351 9.966621 5.053808 5.565594 3.240693 4.355384 7.932899 1.088315 10.887435 10.275830 11.284073 11.724841 11.457402 8.523993 10.747738 4.511267 8.175220 8.059610 8.705284 1.792247 1.791750 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:-.5817,-2.1545,.1199;2.4024,1.0992,1.8101;.3165,.3147,2.1366;-1.1154,2.6293,-1.2696;-4.8605,.2466,.2175;-.8985,.4181,-.6446;-2.7966,-.7864,.1418;3.5635,.7857,1.0059;3.1061,-.3509,.1309;1.7857,-.6502,.4398;1.0968,-1.6626,-.2415;1.3508,.2534,1.5364;4.0215,2.0291,.2565;3.8058,-1.0566,-.8408;1.7981,-2.3739,-1.2181;3.1351,-2.0798,-1.5071;-1.509,-.6528,-.1612;-1.6717,1.4945,-.8165;-3.5505,.297,-.0617;-3.0364,1.4983,-.548;.3142,2.6608,-1.4036;-5.3857,-.9781,.759;4.3445,.452,1.6978;3.2432,2.3667,-.4308;4.2446,2.8322,.9609;4.9233,1.8075,-.32;4.838,-.8233,-1.0753;1.2892,-3.156,-1.7684;3.647,-2.6514,-2.273;-3.6509,2.3745,-.6873;.6611,1.9004,-2.1056;.7905,2.5008,-.434;.5412,3.6582,-1.7758;-4.8946,-1.2259,1.7017;-5.249,-1.8028,.0572;-6.4445,-.783,.9182; 0.4714882 0.1866784 0.1614544 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= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.06D-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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96204207613 -1388.96204207609 0.000000000039 -1388.96204208 2 1.384511498756e+03 -7.221327620808e+03 2.467224893706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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 3.6227 342.24 0.0442 0.000 83 84 0.69662 -1388.82890949 2 Singlet-A 4.3482 285.14 0.0378 0.000 83 85 0.67520 3 Singlet-A 4.4716 277.27 0.0070 0.000 78 84 -0.33830 79 84 0.18211 81 84 -0.17262 82 84 0.53227 4 Singlet-A 4.7314 262.05 0.0306 0.000 77 84 -0.12402 78 84 0.20278 79 84 -0.19876 80 84 0.13315 81 84 0.46026 82 84 0.37013 5 Singlet-A 4.8420 256.06 0.0307 0.000 78 84 -0.36466 79 84 0.18587 80 84 -0.20975 81 84 0.46436 81 85 0.13149 82 84 -0.15320 6 Singlet-A 5.0078 247.58 0.0048 0.000 79 84 0.31211 80 84 0.47857 83 86 -0.12133 83 87 -0.36024 7 Singlet-A 5.0351 246.24 0.0118 0.000 77 84 -0.23952 77 85 0.13471 78 84 0.31221 79 84 0.37179 80 84 -0.15846 82 84 0.10873 82 85 0.26944 83 85 -0.12759 83 86 -0.14051 8 Singlet-A 5.0608 244.99 0.1897 0.000 77 84 -0.15691 79 84 0.11404 83 86 0.64062 9 Singlet-A 5.1448 240.99 0.0326 0.000 79 84 0.16988 80 84 0.33762 80 86 0.14065 81 86 0.12406 83 87 0.53075 10 Singlet-A 5.3835 230.31 0.0030 0.000 77 84 0.15867 79 85 0.11039 81 85 -0.35924 81 86 0.25800 82 85 0.44827 PT29120.100S Sat Sep 7 03:06:08 2024 -88.86717 -19.17111 -19.16941 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26068 -10.23546 -10.22802 -10.22314 -10.21345 -10.20988 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11180 -1.09542 -1.09053 -1.03608 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74324 -0.73878 -0.70176 -0.67684 -0.66576 -0.63620 -0.62775 -0.62140 -0.57663 -0.55981 -0.54751 -0.53590 -0.51223 -0.50330 -0.49926 -0.49301 -0.49017 -0.47792 -0.47662 -0.46363 -0.46029 -0.44731 -0.44098 -0.42887 -0.42411 -0.42188 -0.41912 -0.41092 -0.40367 -0.39374 -0.38805 -0.37330 -0.37078 -0.36411 -0.36118 -0.35665 -0.34900 -0.31736 -0.30988 -0.29539 -0.28717 -0.28241 -0.28030 -0.27444 -0.26376 -0.23126 -0.07156 -0.04609 -0.02642 -0.01427 -0.01010 0.00376 0.00742 0.01119 0.01614 0.02363 0.02594 0.03131 0.03324 0.03554 0.03817 0.04244 0.04572 0.05141 0.05452 0.06037 0.06148 0.06408 0.06581 0.07265 0.07861 0.08127 0.08456 0.08887 0.09344 0.09507 0.09855 0.10655 0.10847 0.11102 0.11554 0.11757 0.12294 0.12469 0.13063 0.13576 0.13797 0.13936 0.14238 0.14536 0.14574 0.15066 0.15372 0.15599 0.16079 0.16302 0.16352 0.16585 0.16680 0.17282 0.17477 0.17900 0.18042 0.18756 0.18879 0.19045 0.19363 0.19643 0.19905 0.20283 0.20549 0.20797 0.21437 0.21591 0.21751 0.22208 0.22497 0.23017 0.23151 0.23421 0.23823 0.24516 0.24559 0.25122 0.25353 0.25459 0.25584 0.25874 0.26407 0.26657 0.27041 0.27196 0.27310 0.27935 0.28130 0.28669 0.29166 0.29392 0.29674 0.30352 0.30736 0.30904 0.31029 0.31293 0.31911 0.32140 0.32369 0.33533 0.33863 0.34193 0.34604 0.34734 0.35051 0.35738 0.36053 0.36601 0.36930 0.37087 0.37543 0.38213 0.38655 0.39371 0.39791 0.40327 0.40905 0.40973 0.42077 0.42442 0.43088 0.43623 0.44249 0.44675 0.45040 0.45488 0.46194 0.47027 0.47791 0.48128 0.49088 0.49697 0.50288 0.50440 0.52114 0.52762 0.53674 0.54638 0.55153 0.55847 0.56500 0.57001 0.57641 0.58476 0.58734 0.59574 0.60361 0.60879 0.61334 0.61945 0.62311 0.63054 0.63898 0.64285 0.65126 0.65291 0.65881 0.66205 0.66444 0.67224 0.67884 0.68394 0.69358 0.70091 0.70709 0.71655 0.71863 0.72317 0.72578 0.72818 0.74024 0.74476 0.74895 0.75442 0.75603 0.76566 0.77785 0.78132 0.78821 0.79139 0.79986 0.81819 0.82616 0.83543 0.83834 0.84944 0.85867 0.86933 0.88867 0.89461 0.90727 0.91905 0.92658 0.92857 0.93869 0.94923 0.95383 0.95731 0.96479 0.97621 0.97949 0.98626 0.99493 0.99560 1.00540 1.01366 1.01894 1.02253 1.02957 1.03579 1.04405 1.05026 1.05485 1.06272 1.07865 1.08452 1.08514 1.09597 1.10272 1.11173 1.13695 1.14149 1.14695 1.15498 1.16408 1.16825 1.17814 1.19732 1.21027 1.22038 1.23058 1.23521 1.26083 1.26657 1.28754 1.29315 1.29489 1.30361 1.31721 1.33315 1.33668 1.34726 1.34968 1.36502 1.39004 1.39095 1.39473 1.40312 1.40861 1.43468 1.44389 1.44815 1.47030 1.47454 1.49044 1.49889 1.51502 1.51920 1.52304 1.53585 1.54172 1.54845 1.55705 1.56111 1.56358 1.57655 1.58152 1.59315 1.59891 1.61154 1.61874 1.63076 1.63517 1.64428 1.65323 1.66290 1.66745 1.67995 1.68893 1.69963 1.70181 1.71081 1.72241 1.73125 1.73948 1.74365 1.75249 1.75746 1.76735 1.79331 1.79967 1.80829 1.81594 1.83333 1.84713 1.85315 1.87787 1.88577 1.89068 1.89681 1.90897 1.92271 1.92700 1.93737 1.94601 1.95724 1.96248 1.97402 1.97843 1.99492 2.00150 2.01148 2.01542 2.02486 2.03331 2.03815 2.05598 2.07462 2.10201 2.10638 2.10745 2.12136 2.12649 2.13959 2.15978 2.18070 2.18419 2.19963 2.21876 2.24197 2.26353 2.28182 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43868 2.44364 2.45385 2.46235 2.47666 2.49658 2.50587 2.51827 2.52816 2.53218 2.53842 2.54180 2.56588 2.56972 2.60226 2.61329 2.61475 2.62705 2.65174 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73881 2.74193 2.75031 2.75804 2.76084 2.77233 2.77782 2.79062 2.80465 2.80746 2.81668 2.82911 2.83902 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93411 2.93982 2.96092 2.96710 2.98933 2.99591 3.01255 3.05351 3.05544 3.07375 3.09114 3.09580 3.10364 3.12576 3.14389 3.17943 3.18463 3.18978 3.19978 3.21048 3.22859 3.24477 3.30601 3.33307 3.33939 3.35369 3.38156 3.39951 3.40389 3.41435 3.43152 3.47198 3.52255 3.55403 3.57184 3.62834 3.67534 3.69656 3.77174 3.77409 3.78837 3.79229 3.79905 3.80424 3.81222 3.88870 3.90309 3.94291 3.96843 3.98350 3.98796 4.00967 4.07709 4.08159 4.11682 4.13156 4.18696 4.20733 4.29448 4.30472 4.33018 4.41516 4.59656 4.82669 4.88376 5.00800 5.03060 5.08412 5.12077 5.24111 5.27414 5.37520 5.39601 5.40931 5.67869 5.76234 5.83532 5.92460 8.04876 17.39506 17.56869 17.60752 23.53406 23.72260 23.79942 23.88417 23.90177 23.91488 23.91813 23.93215 23.93720 23.94532 23.95438 24.04738 24.07294 24.10489 24.15936 35.63563 35.70289 49.92446 49.94564 49.98130 50.07503 189.23248 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 -0.055199 -0.024407 -0.211469 -0.165767 -0.166580 0.078438 0.015896 0.036115 0.145960 0.798300 0.018658 -0.184659 -0.506958 -0.642352 -0.128950 -0.166290 -0.721636 0.223768 0.117785 -0.205754 -0.171317 -0.238545 0.177751 0.153780 0.172166 0.147221 0.122789 0.152573 0.139092 0.135824 0.159809 0.156208 0.157078 0.165120 0.159093 0.156458 -0.00000 4.1472 -0.5232 -3.1663 5.2439 -106.4723 -131.5571 -140.6814 4.6594 -6.3299 -0.2703 19.7646 -5.3201 -14.4445 4.6594 -6.3299 -0.2703 8.1609 20.8806 -10.6701 9.6780 -16.0420 16.8651 -1.4215 -8.8490 -13.6759 8.2734 -5586.0666 -2080.0631 -996.6490 213.7409 -116.3053 27.6913 18.3243 -14.4651 -10.6908 -1363.6434 -1175.5536 -492.0338 13.4360 -38.7995 -13.5858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum pyriftalid CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9620421 RMSD=2.421e-10 PG=C01 [X(C15H14N2O4S1)] 0 -0.6015961365 0.221139804 2.1080661635 0 -2.1804878324 -1.1665424113 -2.1262307888 0 -1.0111420429 -1.9437617373 -0.3651027865 0 2.5528019828 0.1293296702 -1.7831465962 0 3.8463748157 -1.8467557732 2.2586897578 0 1.125412192 0.1779212136 0.0299698109 0 1.7691630758 -0.8542294209 2.0773949393 0 -2.9197697346 0.0208729418 -2.4960992692 0 -2.7178857635 0.9544758292 -1.3323037578 0 -1.9296199103 0.3200935998 -0.381213245 0 -1.5658049873 0.9712607175 0.8051363524 0 -1.6178317158 -1.0462007187 -0.8751672889 0 -2.4168848224 0.54427627 -3.8341803775 0 -3.2007194926 2.2431539572 -1.1375555391 0 -2.050539005 2.2663228761 1.0036647684 0 -2.862401603 2.8891413904 0.0494559545 0 0.9294720666 -0.1947699259 1.2853346857 0 2.2970318618 -0.1823320863 -0.5024864891 0 2.9414553421 -1.1811113489 1.5274353893 0 3.2743336079 -0.8693362474 0.2098989226 0 1.4856122374 0.7056622506 -2.5523408648 0 3.4894481824 -2.2067525149 3.6047411725 0 -3.9712407917 -0.2758121297 -2.5769482696 0 -1.3677891985 0.8366265324 -3.7577656274 0 -2.5148997713 -0.2263362829 -4.6006724104 0 -3.0006683842 1.4170793599 -4.1377572702 0 -3.8201319734 2.7328413096 -1.8802034221 0 -1.7782031837 2.7986953297 1.9069313752 0 -3.2184412631 3.8959037412 0.2364213182 0 4.2159491806 -1.158298231 -0.2310971151 0 1.1492085359 1.6477066707 -2.1155971326 0 0.6426574485 0.01387518 -2.6110286057 0 1.9079502155 0.8711562528 -3.5418300411 0 2.6058338586 -2.8473227214 3.6122591156 0 3.2907869332 -1.3168257184 4.204708494 0 4.3545717811 -2.7426115855 3.9905458539 Gaussian 16 7-Sep-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:-.6016,.2211,2.1081;-2.1805,-1.1665,-2.1262;-1.0111,-1.9438,-.3651;2.5528,.1293,-1.7831;3.8464,-1.8468,2.2587;1.1254,.1779,.03;1.7692,-.8542,2.0774;-2.9198,.0209,-2.4961;-2.7179,.9545,-1.3323;-1.9296,.3201,-.3812;-1.5658,.9713,.8051;-1.6178,-1.0462,-.8752;-2.4169,.5443,-3.8342;-3.2007,2.2432,-1.1376;-2.0505,2.2663,1.0037;-2.8624,2.8891,.0495;.9295,-.1948,1.2853;2.297,-.1823,-.5025;2.9415,-1.1811,1.5274;3.2743,-.8693,.2099;1.4856,.7057,-2.5523;3.4894,-2.2068,3.6047;-3.9712,-.2758,-2.5769;-1.3678,.8366,-3.7578;-2.5149,-.2263,-4.6007;-3.0007,1.4171,-4.1378;-3.8201,2.7328,-1.8802;-1.7782,2.7987,1.9069;-3.2184,3.8959,.2364;4.2159,-1.1583,-.2311;1.1492,1.6477,-2.1156;.6427,.0139,-2.611;1.908,.8712,-3.5418;2.6058,-2.8473,3.6123;3.2908,-1.3168,4.2047;4.3546,-2.7426,3.9905; 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 CONF12 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 1980.6681171071 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 -0.0389308371 0.000000 4.727349 0.000000 3.312264 2.252335 0.000000 5.010009 4.919454 4.360075 0.000000 4.907476 7.484203 5.521700 4.681312 0.000000 2.702390 4.169623 3.036854 2.308071 4.058343 0.000000 2.603432 5.776483 3.857846 4.060204 2.309282 2.381533 0.000000 5.158718 1.446823 3.470417 5.519883 8.478017 4.771707 6.608233 0.000000 4.105193 2.327624 3.499748 5.353903 7.989471 4.150875 5.918705 1.505587 0.000000 2.823110 2.306102 2.443134 4.700416 6.710174 3.085856 4.593994 2.354288 1.388660 0.000000 1.786059 3.679803 3.189744 4.936697 6.272617 2.910828 4.009123 3.692508 2.428214 1.401358 0.000000 3.396847 1.377034 1.197436 4.427243 6.349764 3.137377 4.497356 2.336902 2.328476 1.485921 2.626076 0.000000 6.221735 2.428966 4.494546 5.392282 9.059168 5.254878 7.377367 1.522270 2.553087 3.494376 4.736023 3.453094 0.000000 4.623640 3.693830 4.787609 6.163445 8.827422 4.933935 6.680526 2.619753 1.389873 2.426089 2.839843 3.659814 3.282129 0.000000 2.738962 4.647332 4.547382 5.789975 7.298363 3.923795 5.047858 4.248053 2.760986 2.391718 1.396985 3.832761 5.148242 2.430695 0.000000 4.057998 4.652654 5.191914 6.348183 8.503947 4.822215 6.291006 3.835376 2.381822 2.766869 2.435258 4.229752 4.558455 1.393110 1.399121 0.000000 1.787187 4.717517 3.090129 3.486519 3.490673 1.324097 1.329409 5.400223 4.634222 3.349160 2.795823 3.446949 6.160660 5.373300 3.875149 5.041449 0.000000 3.921711 4.863476 3.750403 1.342625 3.576991 1.336407 2.717697 5.588453 5.208678 4.258136 4.238179 4.026328 5.818003 6.042480 5.212080 6.029788 2.250928 0.000000 3.854433 6.291565 4.448186 3.581656 1.340408 2.717975 1.335506 7.210240 6.690813 5.442787 5.046763 5.155366 7.774040 7.520245 6.089265 7.241280 2.253788 2.352323 0.000000 4.451405 5.941457 4.455370 2.343112 2.340966 2.397287 2.398605 6.817757 6.450688 5.370781 5.212394 5.014173 7.123401 7.309551 6.230304 7.198015 2.666454 1.390894 1.394243 0.000000 5.129385 4.138479 4.247027 1.436215 5.935828 2.660185 4.893681 4.458642 4.384039 4.065251 4.544705 3.938693 4.110796 5.131004 5.252162 5.517441 3.980933 2.376729 4.724825 3.648303 0.000000 4.987117 8.128607 6.007007 5.946757 1.438349 4.904521 2.668611 9.124727 8.538078 7.186034 6.594933 6.892080 9.888907 9.330026 7.580598 8.885617 3.997649 4.731750 2.380638 3.655121 7.099801 0.000000 5.792308 2.050206 4.054195 6.584633 9.325576 5.742627 7.412807 1.095514 2.152591 3.056889 4.333568 3.004678 2.160833 3.001790 4.792946 4.259631 6.240255 6.603285 8.090173 7.785701 5.544470 9.879458 0.000000 5.947593 2.708334 4.400900 4.446395 8.401535 4.582236 6.837292 2.160069 2.778401 3.461729 4.569181 3.452091 1.091746 3.493344 5.018107 4.576201 5.636847 5.006599 7.111554 6.340503 3.100339 9.330671 3.067541 0.000000 6.990575 2.668086 4.811537 5.809178 9.494336 5.904078 7.958896 2.157373 3.481056 4.294761 5.617632 3.918711 1.091311 4.308353 6.151226 5.608088 6.819807 6.320740 8.260576 7.554487 4.590030 10.358719 2.493759 1.776582 0.000000 6.796773 3.375505 5.430137 6.167943 9.922155 5.994164 8.157098 2.156613 2.857365 4.057357 5.166216 4.315609 1.093045 3.118274 5.296997 4.440590 6.888686 6.621098 8.611262 7.969031 4.811068 10.733129 2.498803 1.774152 1.775127 0.000000 5.707356 4.237234 5.661852 6.884910 9.842686 5.885133 7.731098 2.923141 2.162805 3.412090 3.923800 4.487915 3.252222 1.083970 3.415523 2.159922 6.414848 6.914914 8.523502 8.226521 5.719453 10.388174 3.091971 3.624204 4.226265 2.738485 0.000000 2.840537 5.670215 5.314266 6.284886 7.303412 4.338482 5.094774 5.329742 3.844059 3.376685 2.144431 4.748581 6.200862 3.406036 1.083272 2.152645 4.083959 5.594583 6.185310 6.470124 5.909178 7.462253 5.862353 6.008906 7.214045 6.319932 4.303045 0.000000 4.884140 5.682238 6.271817 7.181433 9.326271 5.721458 7.129456 4.750972 3.370972 3.850838 3.407078 5.312436 5.333451 2.149351 2.146670 1.084108 5.919376 6.899162 8.086231 8.053840 6.331110 9.673871 5.087727 5.360748 6.394162 5.032438 2.488945 2.463484 0.000000 5.530215 6.671282 5.287475 2.613982 2.609521 3.377137 3.377626 7.578863 7.331749 6.322673 6.247998 5.870297 7.737923 8.209660 7.247175 8.158647 3.745515 2.169886 2.171933 1.079174 4.039463 4.042365 8.562236 6.898931 8.078742 8.600822 9.079599 7.493919 9.001872 0.000000 4.789545 4.359701 4.542025 2.094294 6.214528 2.600825 4.921911 4.398631 4.006062 3.774895 4.044695 4.056145 4.109514 4.498110 4.511193 4.724577 3.874189 2.696046 4.948338 4.032319 1.091494 7.283945 5.489241 3.112852 4.807632 4.622099 5.091883 5.106393 5.446352 4.563979 0.000000 4.884770 3.098155 3.407577 2.085035 6.118816 2.689765 4.899381 3.564287 3.716600 3.417961 4.179004 3.040853 3.337398 4.681063 5.039130 5.256498 3.912473 2.687267 4.882556 3.957703 1.092056 7.188268 4.623109 2.456384 3.739860 4.192100 5.276682 5.833331 6.171402 4.450447 1.780857 0.000000 6.216243 4.782412 5.151355 2.014723 6.692575 3.721652 5.879788 5.012326 5.127115 5.002011 5.565349 4.818556 4.347012 5.810458 6.186893 6.302845 5.039359 3.240190 5.565733 4.355662 1.088507 7.940286 6.067242 3.283030 4.678380 4.974706 6.248024 6.855081 7.050118 4.517355 1.792445 1.789494 0.000000 4.686754 7.659253 5.451453 6.162278 2.090987 4.916965 2.651084 8.721862 8.200266 6.822806 6.313801 6.420311 9.601047 9.065856 7.391613 8.689199 3.906508 4.912094 2.689868 3.991914 7.202839 1.091403 9.390254 9.147591 10.027149 10.472858 10.129087 7.348840 9.528356 4.496294 7.425320 7.125295 8.092905 0.000000 4.681014 8.368884 6.307362 6.204063 2.092007 4.934730 2.656087 9.233703 8.480652 7.138826 6.354441 7.069152 10.033193 9.129781 7.184386 8.533347 3.918872 4.942905 2.703376 4.019828 7.280579 1.091511 9.990577 9.473156 10.603297 10.800620 10.197604 6.921846 9.235253 4.534030 7.302128 7.432202 8.167519 1.778364 0.000000 6.073809 9.088782 6.957063 6.695517 2.014981 5.885843 3.729674 10.130620 9.592749 8.245211 7.680530 7.888129 10.857375 10.403735 8.662351 9.966621 5.053808 5.565594 3.240693 4.355384 7.932899 1.088315 10.887435 10.275830 11.284073 11.724841 11.457402 8.523993 10.747738 4.511267 8.175220 8.059610 8.705284 1.792247 1.791750 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:-.5817,-2.1545,.1199;2.4024,1.0992,1.8101;.3165,.3147,2.1366;-1.1154,2.6293,-1.2696;-4.8605,.2466,.2175;-.8985,.4181,-.6446;-2.7966,-.7864,.1418;3.5635,.7857,1.0059;3.1061,-.3509,.1309;1.7857,-.6502,.4398;1.0968,-1.6626,-.2415;1.3508,.2534,1.5364;4.0215,2.0291,.2565;3.8058,-1.0566,-.8408;1.7981,-2.3739,-1.2181;3.1351,-2.0798,-1.5071;-1.509,-.6528,-.1612;-1.6717,1.4945,-.8165;-3.5505,.297,-.0617;-3.0364,1.4983,-.548;.3142,2.6608,-1.4036;-5.3857,-.9781,.759;4.3445,.452,1.6978;3.2432,2.3667,-.4308;4.2446,2.8322,.9609;4.9233,1.8075,-.32;4.838,-.8233,-1.0753;1.2892,-3.156,-1.7684;3.647,-2.6514,-2.273;-3.6509,2.3745,-.6873;.6611,1.9004,-2.1056;.7905,2.5008,-.434;.5412,3.6582,-1.7758;-4.8946,-1.2259,1.7017;-5.249,-1.8028,.0572;-6.4445,-.783,.9182; 0.4714882 0.1866784 0.1614544 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= 1.12D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.80D-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= 1112 1112 1112 1112 1112 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96600005699 -1389.04160222104 -0.075602164046 -1389.04132033974 0.000281881299 -1389.04210484905 -0.000784509313 -1389.04216833911 -0.000063490054 -1389.04217757745 -0.000009238341 -1389.04217854198 -0.000000964536 -1389.04217863937 -0.000000097386 -1389.04217865966 -0.000000020289 -1389.04217866058 -0.000000000917 -1389.04217866069 -0.000000000111 -1389.04217866042 0.000000000266 -1389.04217866 12 1.384139029490e+03 -7.221480516150e+03 2.467670121730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413031735 LenY= 1411767235 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. PT28561.800S Sat Sep 7 04:05:56 2024 -88.86536 -19.17068 -19.16911 -19.16746 -19.11119 -14.31196 -14.31159 -10.30351 -10.27932 -10.27893 -10.27526 -10.25832 -10.23272 -10.22558 -10.22081 -10.21133 -10.20757 -10.20587 -10.20436 -10.20107 -10.18743 -10.17461 -7.95039 -5.91413 -5.91020 -5.90511 -1.10763 -1.09198 -1.08722 -1.03178 -0.98856 -0.89639 -0.88912 -0.82623 -0.80722 -0.79235 -0.77757 -0.74058 -0.73567 -0.69928 -0.67455 -0.66281 -0.63307 -0.62506 -0.61857 -0.57427 -0.55663 -0.54523 -0.53360 -0.51012 -0.50109 -0.49709 -0.49134 -0.48895 -0.47642 -0.47552 -0.46103 -0.45849 -0.44563 -0.43912 -0.42713 -0.42299 -0.41998 -0.41742 -0.40926 -0.40211 -0.39213 -0.38680 -0.37234 -0.36950 -0.36352 -0.36091 -0.35553 -0.34726 -0.31593 -0.30885 -0.29441 -0.28597 -0.28128 -0.27914 -0.27268 -0.26303 -0.23008 -0.07119 -0.04595 -0.02611 -0.01287 -0.01051 0.00310 0.00651 0.01020 0.01513 0.02291 0.02412 0.03001 0.03217 0.03489 0.03717 0.04132 0.04508 0.05028 0.05324 0.05918 0.06049 0.06249 0.06408 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1.09503 1.09885 1.10152 1.10923 1.11522 1.12037 1.12626 1.13154 1.13509 1.14139 1.14426 1.15063 1.15166 1.16188 1.16843 1.17121 1.17554 1.17973 1.18159 1.18552 1.19015 1.19175 1.20747 1.21032 1.21199 1.21569 1.22057 1.22540 1.22795 1.23264 1.23427 1.24444 1.24624 1.25275 1.25433 1.25613 1.26590 1.26984 1.27581 1.27787 1.28805 1.29159 1.29962 1.30116 1.31018 1.31345 1.32310 1.32651 1.32883 1.33327 1.34361 1.34903 1.35368 1.36270 1.36518 1.36662 1.37190 1.38226 1.38611 1.38920 1.39445 1.39853 1.40387 1.40499 1.41212 1.41988 1.42309 1.43054 1.43691 1.44610 1.45224 1.45976 1.46738 1.46998 1.47837 1.47977 1.48882 1.49286 1.50202 1.50853 1.51241 1.51387 1.52623 1.53686 1.54475 1.54685 1.55423 1.56008 1.56695 1.57371 1.57943 1.59024 1.59642 1.60068 1.60485 1.61920 1.62688 1.63612 1.64971 1.65431 1.67217 1.67809 1.68493 1.69027 1.70699 1.71259 1.71809 1.73418 1.73924 1.74717 1.75317 1.76633 1.78423 1.79373 1.79830 1.81283 1.82367 1.82861 1.84107 1.84368 1.85374 1.86169 1.87022 1.88298 1.88949 1.90293 1.90636 1.91363 1.92053 1.93328 1.94217 1.95066 1.96347 1.96651 1.96895 1.97631 1.98536 1.98898 1.99554 1.99927 2.00737 2.01436 2.02462 2.03043 2.04087 2.04655 2.05122 2.06131 2.06994 2.07564 2.08879 2.09160 2.09525 2.10125 2.11279 2.11515 2.12251 2.12586 2.13762 2.14787 2.15657 2.16146 2.17167 2.18173 2.19169 2.19876 2.20784 2.21364 2.22643 2.23614 2.25867 2.26173 2.27386 2.27780 2.29497 2.31344 2.32496 2.33270 2.34094 2.34344 2.36351 2.38642 2.39997 2.40629 2.41384 2.42272 2.45330 2.46029 2.47459 2.49120 2.49934 2.51746 2.53544 2.55621 2.56372 2.57756 2.59220 2.60596 2.61015 2.64206 2.65148 2.66225 2.69064 2.70904 2.71063 2.71971 2.72936 2.75392 2.76259 2.76944 2.77399 2.77880 2.79135 2.79718 2.81526 2.82011 2.83388 2.84546 2.84870 2.85879 2.86128 2.87144 2.87816 2.88180 2.88638 2.89210 2.89856 2.91369 2.91685 2.91942 2.92550 2.93705 2.94486 2.94679 2.95370 2.96857 2.97928 2.98191 2.98474 2.99054 3.00105 3.01263 3.01470 3.01965 3.02845 3.04014 3.04762 3.05119 3.05858 3.06273 3.06957 3.07907 3.08588 3.09285 3.10628 3.10826 3.12823 3.13432 3.14628 3.15404 3.16220 3.16828 3.17565 3.19054 3.19449 3.21078 3.21962 3.22689 3.23635 3.24811 3.25705 3.26978 3.28123 3.28639 3.29526 3.30321 3.30644 3.31278 3.31702 3.32909 3.33313 3.33733 3.35392 3.35873 3.36520 3.36959 3.37536 3.38004 3.39084 3.39113 3.41045 3.41879 3.42560 3.42721 3.44336 3.44844 3.46026 3.47138 3.49127 3.49382 3.49782 3.51048 3.52785 3.54036 3.54684 3.55866 3.56009 3.56385 3.57227 3.57506 3.58177 3.59000 3.59825 3.60674 3.61204 3.62227 3.63150 3.64474 3.66387 3.67226 3.67568 3.68439 3.69704 3.70172 3.71171 3.73306 3.75242 3.75529 3.76746 3.76929 3.78839 3.79072 3.81571 3.81903 3.82935 3.83100 3.83911 3.85247 3.86378 3.88654 3.90667 3.92545 3.93990 3.94697 3.96025 3.96689 3.97597 3.99339 4.00128 4.02238 4.05403 4.07702 4.09793 4.11305 4.11559 4.12833 4.13145 4.14906 4.15730 4.18684 4.19255 4.20010 4.20644 4.22835 4.23104 4.23747 4.24291 4.25637 4.26242 4.27280 4.28321 4.28817 4.29728 4.30406 4.31097 4.32202 4.32488 4.33225 4.34070 4.35114 4.35892 4.36615 4.36732 4.37428 4.37696 4.39212 4.40481 4.41128 4.41345 4.43668 4.44804 4.45113 4.46765 4.47625 4.48752 4.50878 4.51269 4.51653 4.52320 4.53577 4.54124 4.55410 4.56001 4.56870 4.58209 4.59805 4.60568 4.61356 4.62073 4.62795 4.63479 4.64832 4.65969 4.66663 4.70152 4.71207 4.74096 4.76836 4.79057 4.80827 4.85595 4.87314 4.88879 4.91999 4.92348 4.93149 4.97704 4.99525 5.03670 5.05339 5.07122 5.10345 5.11235 5.12178 5.13757 5.17971 5.18639 5.21346 5.22514 5.25120 5.25702 5.28137 5.28501 5.31562 5.35476 5.37152 5.39418 5.39906 5.42423 5.43567 5.47340 5.48797 5.51490 5.51997 5.54451 5.55606 5.56730 5.57933 5.59723 5.60851 5.65185 5.67840 5.68484 5.69061 5.70227 5.72492 5.75901 5.76239 5.77288 5.78354 5.79699 5.81828 5.83646 5.86090 5.87364 5.89515 5.90538 5.92068 5.94510 5.95233 5.96417 5.98866 6.00616 6.02441 6.03964 6.10692 6.16143 6.27976 6.38814 6.40639 6.41351 6.43731 6.45975 6.55528 6.58054 6.61715 6.86424 6.93107 6.95130 7.04277 7.07859 7.11214 7.12072 7.14170 7.15381 7.17649 7.19062 7.20702 7.22614 7.22912 7.25618 7.26830 7.27646 7.30198 7.30838 7.32703 7.33883 7.34408 7.35713 7.37959 7.39271 7.39959 7.40944 7.41937 7.42978 7.44039 7.45478 7.46166 7.48686 7.49446 7.51324 7.54049 7.54947 7.56526 7.59656 7.62156 7.63266 7.68063 7.68882 7.69940 7.71216 7.76681 7.80839 7.84635 7.86055 7.89092 7.90897 7.93168 7.94091 7.94600 7.94715 7.95581 7.96213 7.96950 7.97198 7.99669 8.04504 8.11018 8.11296 8.12425 8.16000 8.21635 8.25747 8.27940 8.29985 8.34341 8.36174 8.40578 8.42194 8.45564 8.53306 8.55231 8.60469 8.67125 8.73334 8.92153 9.40169 10.41135 10.49518 10.57375 10.65288 10.70528 10.73847 11.04033 11.18051 11.32992 11.71794 14.41695 14.41934 14.42714 14.45411 14.46288 14.49078 14.49457 14.50813 14.53490 14.55064 14.56799 14.73681 14.76504 14.99599 14.99737 15.02803 15.09135 15.12112 15.14414 15.22180 17.63883 17.97486 18.06564 24.02824 24.30541 24.30706 24.32053 24.50315 24.59225 24.91403 24.98823 25.11162 25.15560 25.24597 25.36956 25.40099 25.59836 25.77895 36.32204 36.39342 50.24376 50.26935 50.27399 50.53891 189.76532 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 -0.523636 -0.723893 -0.691503 -0.679885 -0.642454 -0.802107 -0.880390 0.319949 0.153417 0.544625 0.593061 0.468246 -0.502315 -0.058492 -0.599585 -0.354113 0.671527 1.193223 1.104323 -0.565498 -0.115040 -0.098649 0.143100 0.191360 0.153225 0.155879 0.138963 0.144908 0.138177 0.145220 0.171648 0.190361 0.142540 0.167010 0.163045 0.143754 -0.00000 4.0239 -0.3693 -3.0671 5.0729 -106.4646 -130.9393 -140.0626 4.1287 -5.8505 -0.3312 19.3576 -5.1171 -14.2404 4.1287 -5.8505 -0.3312 4.7455 22.2139 -9.9074 8.9177 -13.4346 16.7742 -1.5183 -7.8580 -13.0768 8.2180 -5586.4977 -2074.1544 -992.4101 198.1943 -107.1427 24.3609 15.9088 -10.8366 -10.6934 -1363.3029 -1173.8732 -490.6091 14.1705 -35.1312 -13.2344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Single Point pyriftalid CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.0421787 RMSD=5.789e-09 Dipole=-0.8355434,1.6494646,-0.7513577 Quadrupole=1.6543197,-5.5997656,3.9454459,-8.628906,8.126745,-5.4696504 PG=C01 [X(C15H14N2O4S1)] 0 -0.6015961365 0.221139804 2.1080661635 0 -2.1804878324 -1.1665424113 -2.1262307888 0 -1.0111420429 -1.9437617373 -0.3651027865 0 2.5528019828 0.1293296702 -1.7831465962 0 3.8463748157 -1.8467557732 2.2586897578 0 1.125412192 0.1779212136 0.0299698109 0 1.7691630758 -0.8542294209 2.0773949393 0 -2.9197697346 0.0208729418 -2.4960992692 0 -2.7178857635 0.9544758292 -1.3323037578 0 -1.9296199103 0.3200935998 -0.381213245 0 -1.5658049873 0.9712607175 0.8051363524 0 -1.6178317158 -1.0462007187 -0.8751672889 0 -2.4168848224 0.54427627 -3.8341803775 0 -3.2007194926 2.2431539572 -1.1375555391 0 -2.050539005 2.2663228761 1.0036647684 0 -2.862401603 2.8891413904 0.0494559545 0 0.9294720666 -0.1947699259 1.2853346857 0 2.2970318618 -0.1823320863 -0.5024864891 0 2.9414553421 -1.1811113489 1.5274353893 0 3.2743336079 -0.8693362474 0.2098989226 0 1.4856122374 0.7056622506 -2.5523408648 0 3.4894481824 -2.2067525149 3.6047411725 0 -3.9712407917 -0.2758121297 -2.5769482696 0 -1.3677891985 0.8366265324 -3.7577656274 0 -2.5148997713 -0.2263362829 -4.6006724104 0 -3.0006683842 1.4170793599 -4.1377572702 0 -3.8201319734 2.7328413096 -1.8802034221 0 -1.7782031837 2.7986953297 1.9069313752 0 -3.2184412631 3.8959037412 0.2364213182 0 4.2159491806 -1.158298231 -0.2310971151 0 1.1492085359 1.6477066707 -2.1155971326 0 0.6426574485 0.01387518 -2.6110286057 0 1.9079502155 0.8711562528 -3.5418300411 0 2.6058338586 -2.8473227214 3.6122591156 0 3.2907869332 -1.3168257184 4.204708494 0 4.3545717811 -2.7426115855 3.9905458539