Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization pyributicarb CONF68 gas EM64L-G16RevC.01 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 646 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H22N2O2S)] C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 308.2697999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1932,-1.3243,-.5154;.0298,.0292,.162;1.1081,5.5563,.518;1.5476,1.2148,-.9311;1.2584,3.3928,-.2022;-2.503,-4.1918,-.2246;-1.7445,-3.1429,.5815;-3.9423,-4.2906,.2972;-1.8032,-5.5485,-.0696;-2.5568,-3.8508,-1.7138;-1.1618,-2.0289,-.0084;-1.6107,-3.289,1.9639;-.4723,-1.1076,.7616;-.9226,-2.3601,2.7234;-.3391,-1.2528,2.1254;1.2299,.0008,-.432;.7041,2.3466,-.7967;2.8802,1.423,-1.4741;-.5793,2.3613,-1.31;-1.3173,3.5287,-1.1476;.5566,4.4969,-.0711;-.7614,4.6211,-.5202;2.4427,5.4411,.9729;-4.5062,-5.03,-.2749;-3.9808,-4.591,1.3445;-4.4584,-3.3336,.2097;-.7788,-5.5055,-.4412;-1.7629,-5.8727,.9705;-2.3346,-6.3185,-.6326;-3.0692,-2.9053,-1.9004;-1.5615,-3.7932,-2.1576;-3.1054,-4.6263,-2.2504;-1.2265,-1.8625,-1.0745;-2.0507,-4.1434,2.4626;-.8345,-2.4989,3.7927;.2046,-.5195,2.7054;3.072,.7079,-2.2711;3.6441,1.2934,-.7087;2.9411,2.4321,-1.8695;-.9918,1.5044,-1.8201;-2.3283,3.5824,-1.5291;-1.305,5.5449,-.3839;3.1318,5.2051,.1607;2.5472,4.6742,1.7417;2.6969,6.4112,1.3919; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106937/Gau-28999.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106937/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussian/g #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 pyributicarb CONF68 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 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 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 -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 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6403 1.3798 1.3394 1.3318 1.4147 1.3505 1.418 1.4539 1.3249 1.3148 1.5249 1.5341 1.5344 1.5286 1.3888 1.3966 1.0918 1.0903 1.0908 1.0905 1.0902 1.0919 1.0915 1.0913 1.0909 1.3846 1.0809 1.3831 1.0827 1.3779 1.3872 1.0819 1.0815 1.3823 1.0879 1.0891 1.0854 1.3906 1.0792 1.3769 1.0819 1.398 1.0805 1.0909 1.0909 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.0861 117.9127 122.8545 118.8437 117.7945 118.9831 109.3392 109.1407 112.2732 109.6705 108.2224 108.1615 122.4094 119.9348 117.6549 110.4864 112.1865 111.1047 107.3688 107.9258 107.5809 111.051 112.1 110.4552 107.5775 108.0147 107.4666 112.1059 112.0783 109.7714 108.2318 107.1937 107.2238 120.4304 121.1473 118.4204 121.3976 119.9687 118.6336 119.1899 118.7982 121.9011 120.5727 119.8108 119.6161 118.0426 120.5256 121.4318 124.4641 124.6939 110.8326 115.0869 121.71 123.1365 109.9428 111.3068 108.7014 108.2332 109.5306 109.1056 117.277 121.461 121.2614 120.3304 119.7613 119.9026 119.4116 117.5076 123.0805 117.1626 122.1909 120.6428 111.9696 111.974 105.7763 108.1827 109.4145 109.4767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 -85.5136 98.2384 0.1656 -178.7657 0.3469 -179.8496 59.5769 -62.1329 178.6832 -177.7608 1.1676 -6.1176 172.8107 122.8307 -60.0505 -48.8951 128.2237 57.4343 -62.4849 177.3209 -130.4986 109.5821 -10.6121 178.1109 1.038 -179.6027 0.6054 -121.167 59.1929 118.8709 -60.7692 -1.0429 179.317 179.3962 -60.8335 59.6348 -60.9676 58.8027 179.2709 56.8187 176.5889 -62.9428 -60.6605 59.7066 179.5221 179.5818 -60.0511 59.7644 61.7576 -177.8754 -58.0598 -61.0799 60.8688 179.9045 59.6904 -178.3609 -59.3251 178.4385 -59.6129 59.4229 -179.4407 0.0478 0.2071 179.6956 179.6238 -0.3702 -0.0332 179.9728 -176.2653 -0.1384 4.2325 -179.6407 -0.2164 -179.9822 179.7777 0.0119 176.0315 -3.8731 -0.11 179.9854 0.284 -179.8123 -179.9497 -0.0461 -178.8071 0.9208 -1.9235 177.8044 1.2023 -179.6675 -178.5262 0.604 0.2647 179.5761 -178.8643 0.4471 178.9696 -0.353 -1.2347 179.4427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 646 A 1018 669 2046.6089404006 45 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= 646 RedAO= T EigKep= 1.21D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.84D-07 NBFU= 644 Berny optimization. local minimum Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00158 0.00314 0.00319 0.00392 0.00498 0.00517 0.01011 0.01445 0.01548 0.01606 0.02188 0.02198 0.02206 0.02235 0.02262 0.02267 0.02279 0.02284 0.02287 0.02308 0.02321 0.02326 0.02340 0.02352 0.02414 0.02562 0.02581 0.02656 0.05097 0.05258 0.05384 0.05426 0.05446 0.05571 0.05574 0.05680 0.06112 0.07196 0.07566 0.07736 0.10230 0.10740 0.14173 0.15226 0.15453 0.15835 0.15960 0.15983 0.15992 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16024 0.16043 0.16087 0.16130 0.16217 0.16621 0.21562 0.21982 0.22508 0.23053 0.23387 0.23658 0.24258 0.24617 0.24968 0.25115 0.25324 0.26477 0.26918 0.27760 0.29029 0.29127 0.29845 0.30423 0.32433 0.34592 0.34606 0.34639 0.34654 0.34696 0.34703 0.34734 0.34750 0.34783 0.34817 0.34873 0.34931 0.35140 0.35309 0.35431 0.35695 0.35764 0.35801 0.35830 0.35949 0.36038 0.36269 0.37282 0.39505 0.41354 0.42753 0.43394 0.43582 0.44023 0.45580 0.46783 0.47406 0.47926 0.48227 0.48347 0.48856 0.49935 0.52552 0.54861 0.59118 0.60086 0.61966 0.64433 -2.04953555e-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 R39 R40 R41 R42 R43 R44 R45 R46 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.13927 2.64234 2.56710 2.55117 2.71009 2.57392 2.70652 2.77773 2.52699 2.50424 2.90410 2.92056 2.92158 2.90826 2.63766 2.65459 2.06799 2.06405 2.06646 2.06570 2.06415 2.06811 2.06683 2.06590 2.06585 2.62650 2.04148 2.62723 2.04724 2.61274 2.63545 2.04856 2.04543 2.62608 2.06020 2.06204 2.05327 2.63911 2.04009 2.61532 2.04835 2.65083 2.04361 2.06439 2.06395 2.05698 2.11023 2.05407 2.15256 2.07604 2.05010 2.06583 1.91088 1.90365 1.96012 1.91149 1.88919 1.88800 2.13637 2.09520 2.05156 1.92354 1.95204 1.93360 1.88075 1.88902 1.88277 1.93232 1.95024 1.92373 1.88282 1.89078 1.88200 1.94998 1.95023 1.91243 1.89331 1.87706 1.87799 2.09911 2.12605 2.05779 2.12094 2.09073 2.07151 2.08314 2.06296 2.13455 2.10315 2.09169 2.08835 2.05701 2.09375 2.13242 2.17140 2.18237 1.92907 2.00676 2.12607 2.14931 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0.00016 0.00015 -0.00017 -0.00017 -0.00017 -0.00024 -0.00024 -0.00024 -0.00000 0.00001 -0.00001 -0.00001 -0.00007 -0.00011 -0.00008 -0.00011 -0.00007 -0.00011 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 3.13926 2.64237 2.56711 2.55117 2.71011 2.57391 2.70651 2.77774 2.52699 2.50424 2.90409 2.92056 2.92158 2.90826 2.63766 2.65459 2.06799 2.06404 2.06646 2.06570 2.06415 2.06810 2.06683 2.06590 2.06585 2.62650 2.04148 2.62723 2.04724 2.61273 2.63545 2.04856 2.04543 2.62608 2.06019 2.06204 2.05327 2.63910 2.04008 2.61532 2.04835 2.65082 2.04361 2.06438 2.06394 2.05698 2.11021 2.05408 2.15257 2.07604 2.05008 2.06585 1.91088 1.90367 1.96011 1.91149 1.88919 1.88799 2.13637 2.09521 2.05155 1.92355 1.95205 1.93360 1.88075 1.88901 1.88277 1.93233 1.95025 1.92373 1.88282 1.89077 1.88199 1.94999 1.95023 1.91243 1.89331 1.87705 1.87799 2.09911 2.12604 2.05779 2.12095 2.09073 2.07151 2.08313 2.06296 2.13455 2.10314 2.09168 2.08835 2.05700 2.09375 2.13242 2.17139 2.18239 1.92907 2.00676 2.12608 2.14930 1.91181 1.93165 1.88735 1.89567 1.92595 1.91159 2.05258 2.10762 2.12293 2.09664 2.09094 2.09556 2.08382 2.04328 2.15607 2.04570 2.14462 2.09284 1.93658 1.93661 1.83517 1.90035 1.92627 1.92860 -1.33883 1.87745 -0.09732 3.07114 -0.00700 3.13048 1.07173 -1.04337 -3.12881 3.14078 -0.02788 -0.10525 3.00927 2.25775 -0.93164 -0.78085 2.31295 1.01371 -1.07599 3.11333 -2.22620 1.96729 -0.12658 3.10633 0.01324 -3.14059 0.00540 -2.11763 1.03540 2.07420 -1.05595 -0.01852 3.13451 -3.14144 -1.04965 1.05154 -1.05489 1.03690 3.13808 0.99986 3.09166 -1.09034 -1.04379 1.05539 -3.13549 -3.13476 -1.03558 1.05673 1.09292 -3.09109 -0.99878 -1.06377 1.06116 3.14095 1.04786 -3.11039 -1.03060 3.11760 -1.04065 1.03914 -3.11990 -0.00261 0.01052 3.12781 3.12788 -0.01126 -0.00282 3.14123 -3.07572 -0.01200 0.08924 -3.13022 -0.00392 -3.14117 3.13524 -0.00201 3.06963 -0.07721 0.00505 3.14139 0.00286 -3.13336 3.14012 0.00390 -3.11290 0.03996 -0.02305 3.12980 0.01451 -3.13733 -3.13845 -0.00711 0.00218 3.13638 -3.12914 0.00506 3.13302 -0.00142 -0.01287 3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000888 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.958915e-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 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6612 1.3983 1.3585 1.35 1.4341 1.3621 1.4322 1.4699 1.3372 1.3252 1.5368 1.5455 1.546 1.539 1.3958 1.4047 1.0943 1.0922 1.0935 1.0931 1.0923 1.0944 1.0937 1.0932 1.0932 1.3899 1.0803 1.3903 1.0834 1.3826 1.3946 1.0841 1.0824 1.3897 1.0902 1.0912 1.0865 1.3966 1.0796 1.384 1.0839 1.4028 1.0814 1.0924 1.0922 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.9072 117.6898 123.3325 118.9482 117.4621 118.3633 109.4854 109.0712 112.3064 109.5203 108.2429 108.1745 122.4051 120.046 117.5458 110.2108 111.8439 110.7868 107.7591 108.2327 107.8749 110.7139 111.7406 110.2214 107.8778 108.3337 107.8305 111.7257 111.7402 109.574 108.4787 107.5474 107.6012 120.27 121.8135 117.9024 121.5211 119.7898 118.6889 119.3553 118.1989 122.3005 120.5014 119.8447 119.6534 117.8578 119.963 122.1785 124.4123 125.0408 110.5274 114.9786 121.8147 123.1465 109.5391 110.6752 108.1371 108.6137 110.3486 109.5262 117.6043 120.7573 121.6351 120.128 119.8023 120.0671 119.3936 117.0715 123.5344 117.2104 122.8776 119.9107 110.958 110.9598 105.148 108.8814 110.3671 110.5004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 -76.7065 107.5723 -5.5685 175.9697 -0.4019 179.3625 61.4053 -59.7802 -179.2674 179.9514 -1.5985 -6.028 172.4221 129.3548 -53.3828 -44.7487 132.5137 58.0911 -61.6399 178.3906 -127.5379 112.7311 -7.2384 177.9798 0.7582 -179.9419 0.3099 -121.3277 59.33 118.8474 -60.4948 -1.057 179.6008 -179.9921 -60.1414 60.248 -60.4431 59.4077 179.797 57.2865 177.1373 -62.4734 -59.8071 60.4666 -179.653 -179.6103 -59.3367 60.5437 62.6173 -177.1091 -57.2287 -60.9462 60.8033 179.9666 60.0415 -178.2089 -59.0456 178.6294 -59.621 59.5423 -178.7564 -0.148 0.6014 179.2098 179.213 -0.6458 -0.1607 179.9806 -176.2245 -0.6862 5.1136 -179.348 -0.2245 -179.9757 179.6357 -0.1154 175.8764 -4.4239 0.2888 179.9885 0.1636 -179.529 179.9152 0.2227 -178.3567 2.2895 -1.3207 179.3255 0.8316 -179.7553 -179.8207 -0.4075 0.1245 179.7018 -179.287 0.2902 179.5084 -0.082 -0.7379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470950093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 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2.187213 2.767302 1.093522 3.485871 2.763017 3.578940 3.378311 4.638064 4.491664 5.045529 6.618052 7.723480 8.858839 6.922229 7.567912 9.391842 8.819313 11.417830 1.772619 1.766920 0.000000 5.075819 5.651813 11.391471 7.118423 9.202532 2.186469 2.754914 3.484824 1.093121 2.762130 3.535286 3.377989 4.574435 4.469404 4.994551 5.846756 8.008658 7.883685 7.875078 9.061079 10.173406 10.168043 11.660742 3.773604 3.789725 4.337570 0.000000 6.235542 6.266351 12.001404 8.083395 9.949709 2.198722 2.775285 2.780307 1.092303 3.469717 4.037385 2.792247 4.966325 4.041288 5.001914 6.772994 8.799858 9.030484 8.560533 9.605517 10.806165 10.702369 12.343718 3.121170 2.591087 3.789348 1.766674 0.000000 6.676236 6.859324 12.550004 8.451216 10.428964 2.181187 3.469130 2.768094 1.094395 2.710703 4.510926 4.081231 5.727560 5.408682 6.133483 7.236666 9.178264 9.319208 8.814456 9.875510 11.281302 11.085123 12.965487 2.559033 3.124463 3.774554 1.773474 1.767173 0.000000 5.533552 4.779212 9.785084 6.159833 7.813964 2.193362 2.834990 2.755144 3.472729 1.093720 2.839851 4.169160 4.153714 5.155713 5.166958 5.314305 6.493504 7.214168 5.760052 6.658728 8.444961 7.987456 10.464739 3.057517 3.780526 2.567816 3.777628 4.344409 3.724654 0.000000 4.626164 4.781526 10.123036 5.933404 7.952982 2.193167 2.833881 3.472619 2.750698 1.093226 2.824318 4.171948 4.131763 5.151980 5.152519 4.938622 6.641328 6.743368 6.248289 7.389267 8.815241 8.625621 10.581594 3.723274 4.344943 3.779963 2.563178 3.776726 3.050377 1.774631 0.000000 6.346845 6.154253 11.415542 7.496701 9.353961 2.165842 3.493445 2.714346 2.717482 1.093201 3.965662 4.693923 5.355399 5.919159 6.213816 6.530787 8.028089 8.401219 7.418886 8.387081 10.082187 9.702391 12.005231 2.466823 3.715302 3.093612 3.099611 3.717000 2.469714 1.764166 1.764372 0.000000 3.379756 2.596149 7.990246 4.052219 5.875854 2.814543 2.169115 3.930216 3.895200 2.507144 1.080302 3.393871 2.122295 3.856624 3.383451 3.057507 4.584162 5.158294 4.198404 5.356431 6.692685 6.528863 8.490594 4.670788 4.596274 3.809869 3.745687 4.565122 4.640436 2.299309 2.264250 3.577140 0.000000 5.985140 5.225911 10.648584 7.347024 8.825843 2.740375 2.158503 2.901813 2.922661 4.241323 3.382726 1.083354 3.829583 2.133680 3.389091 6.081520 7.813125 8.505266 7.555346 8.426430 9.535970 9.398989 11.045438 3.803520 2.290876 3.424186 3.451358 2.316726 3.820664 4.666619 4.675981 4.877543 4.305460 0.000000 5.580038 4.529435 9.258986 6.591686 7.673564 4.695303 3.415819 5.046808 5.040623 5.961371 3.861600 2.146643 3.365390 1.084052 2.148512 5.443871 6.949729 7.744792 6.965999 7.737575 8.341559 8.409595 9.510124 6.072583 4.530163 5.212220 5.198231 4.522513 6.068037 6.160359 6.159137 6.832470 4.940661 2.449843 0.000000 4.060261 2.601983 6.841980 4.385821 5.239682 5.451140 3.914634 6.145952 6.113039 6.215936 3.401443 3.410826 2.139629 2.173562 1.082397 3.468201 4.662222 5.540730 4.939912 5.746514 5.965562 6.234134 7.024183 7.215785 6.031611 6.044525 5.983311 5.996821 7.187528 6.160838 6.142481 7.270257 4.257896 4.296408 2.507533 0.000000 2.871071 3.992669 5.910193 2.102648 3.815782 7.610530 6.772299 8.900287 8.187301 7.078657 5.479956 7.537628 5.060725 7.234866 6.050503 2.720417 3.238346 1.090212 4.157989 5.362594 5.030824 5.750594 5.748370 9.590727 9.488943 8.786549 7.499820 8.805398 8.923015 6.910680 6.267516 7.952655 4.995621 8.562614 8.083141 6.078294 0.000000 3.020058 3.950758 5.188816 2.117532 3.260019 8.222988 7.123835 9.473995 8.758047 7.996604 5.871818 7.584652 5.061388 6.974152 5.701061 2.762111 3.160465 1.091186 4.445297 5.520805 4.554754 5.588771 4.710266 10.292841 9.891553 9.368267 8.080939 9.189395 9.628163 7.864968 7.265143 8.967587 5.696327 8.615053 7.646782 5.426712 1.771630 0.000000 4.104710 4.314265 4.272588 2.082202 2.477732 8.680837 7.682365 9.818053 9.441663 8.225273 6.315704 8.324019 5.630687 7.811167 6.482371 3.321937 2.484322 1.086544 3.630365 4.508377 3.580898 4.511012 4.068422 10.592178 10.359095 9.544174 8.865816 9.993467 10.238727 7.881306 7.558178 9.159244 5.926860 9.395337 8.577635 6.275309 1.786885 1.778714 0.000000 4.416349 2.543149 5.155551 2.712597 3.366897 5.900682 5.051557 6.590781 7.152800 5.434695 3.762703 5.882935 3.506596 5.715304 4.632693 2.956244 2.151992 3.952432 1.079568 2.167350 3.805574 3.397081 5.963269 7.357396 7.211529 6.011824 7.027621 7.741394 7.870754 4.706419 5.258120 6.370911 3.293273 6.902662 6.643242 4.889867 4.227427 4.806071 4.141991 0.000000 6.765796 4.557247 4.485140 4.609257 3.854509 7.773221 6.940932 8.081404 9.179708 7.384910 5.835444 7.573185 5.450052 7.270441 6.240340 5.168043 3.371956 5.698498 2.151748 1.083940 3.372486 2.143238 5.740691 8.834909 8.621653 7.258506 9.231688 9.684220 9.861881 6.475287 7.438884 8.230976 5.527574 8.514233 8.028993 6.277203 6.199992 6.511230 5.479059 2.501626 0.000000 7.783273 5.758347 2.570081 5.243985 3.364603 9.857787 8.801953 10.253736 11.170712 9.606574 7.629384 9.208992 6.869942 8.580276 7.389464 6.149072 3.815416 6.000279 3.408439 2.170203 2.156413 1.081433 4.000223 11.099533 10.669635 9.482297 11.118380 11.575775 11.962278 8.787622 9.546961 10.529150 7.465889 10.187670 9.162787 7.058130 6.785454 6.595464 5.466816 4.320910 2.514268 0.000000 6.795096 6.185710 2.090653 4.496126 2.664377 11.098398 9.871977 12.012344 11.996560 10.875311 8.554860 10.201177 7.524811 9.347180 7.957103 5.703196 3.921605 4.147060 4.951496 4.973702 2.704744 4.020676 1.092428 12.913046 12.393673 11.580085 11.549533 12.377892 12.897536 10.399117 10.393116 11.882923 8.415814 11.261709 9.863155 7.356827 5.095106 4.155894 3.357600 5.938104 5.985115 4.486589 0.000000 6.562767 5.648781 2.090496 4.495422 2.647872 10.617617 9.257048 11.449912 11.495028 10.638637 8.049933 9.356943 6.846916 8.339596 6.992956 5.422267 3.903338 4.538868 4.939497 4.960257 2.693499 4.007038 1.092194 12.428258 11.686111 11.035761 11.113255 11.731367 12.469944 10.208239 10.250391 11.699342 8.134345 10.372352 8.704449 6.229061 5.614737 4.338142 4.111685 5.927435 5.974260 4.475115 1.777221 0.000000 8.146460 7.172791 2.014294 5.860357 3.731325 12.118959 10.809367 12.893047 13.079485 12.031274 9.563962 10.976413 8.427551 9.994788 8.647903 6.949135 5.067287 5.765488 5.904785 5.590023 3.247761 4.362132 1.088507 13.846235 13.178738 12.392150 12.720760 13.365858 14.021798 11.505619 11.659199 13.065356 9.552616 11.999156 10.372157 7.912357 6.773474 5.700573 5.066788 6.964699 6.498847 4.467207 1.790517 1.791771 0.000000 C18H22N2O2S 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 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3532,2.7004,-.2004;-.105,.1274,.3699;-5.764,-.9731,.5508;-1.8152,1.1725,-.6205;-3.7721,.0411,-.0309;4.7271,-.5444,-.6153;3.5457,-.3876,.355;5.4014,-1.9165,-.389;5.7505,.584,-.3516;4.2886,-.4602,-2.0881;2.2393,-.1707,-.0861;3.7618,-.447,1.7417;1.2078,-.0094,.8314;2.7181,-.2929,2.6472;1.4175,-.0685,2.1968;-.5396,1.3,-.1605;-2.5515,-.0549,-.5687;-2.5294,2.3726,-1.0793;-2.0445,-1.2361,-1.0967;-2.8517,-2.3738,-1.0297;-4.5278,-1.0466,.0133;-4.1145,-2.2975,-.4686;-6.1948,.2964,1.0603;6.2454,-2.0406,-1.0745;5.7818,-2.0193,.6298;4.6936,-2.7308,-.5667;5.2913,1.5648,-.4997;6.1402,.5466,.6682;6.5983,.4937,-1.0378;3.5786,-1.2515,-2.345;3.8304,.505,-2.3196;5.1606,-.5763,-2.7371;1.9971,-.1003,-1.1365;4.7616,-.6141,2.124;2.9158,-.3433,3.7119;.5862,.0626,2.8775;-1.9673,2.8458,-1.8847;-2.641,3.0896,-.2644;-3.511,2.068,-1.4319;-1.057,-1.2673,-1.5317;-2.49,-3.3151,-1.4272;-4.778,-3.1486,-.3981;-6.2211,1.0472,.2672;-5.5306,.6443,1.8545;-7.196,.1216,1.4499; 0.4878062 0.1097756 0.1039726 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.65D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 -4.71116622e-01 -9.37269367e-01 -1.70574118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 0.009693314 -0.014346348 -0.000479744 -0.008887810 0.009426615 0.001527312 -0.002311993 0.012410550 0.003473774 0.001964219 0.000300295 -0.002595633 0.011047264 -0.000173803 0.004452880 -0.000060209 0.000275829 -0.000897564 -0.000344050 -0.000662899 -0.000302422 -0.005128980 -0.001014086 0.001953145 0.001955202 -0.005123074 0.000719385 -0.000456973 0.000547211 -0.005370128 -0.001241571 0.001522979 -0.005601496 -0.001995226 -0.004252035 0.003240569 -0.004024873 -0.006120134 0.003473493 0.000706515 -0.000799773 0.005115322 0.001783438 0.003726291 0.003851204 0.002873145 0.002195661 -0.002797557 -0.003735093 -0.001504101 -0.003104039 0.007189335 0.002995345 -0.004198807 -0.003260771 -0.003071301 -0.002763775 -0.005445647 -0.000201927 -0.002401267 -0.007762803 -0.002384339 -0.003520585 -0.003303699 0.004392759 0.000458596 0.011797102 0.001462414 0.004850644 -0.000704412 -0.001360493 -0.001221015 0.000415165 -0.000320164 0.001425416 -0.000533475 0.001853872 -0.000333935 0.001743182 0.000547940 -0.000650351 -0.000157158 -0.000074442 0.001534421 -0.001059446 -0.001092262 -0.001140152 -0.000751753 0.001433502 0.000209224 0.001472989 0.000024051 -0.000191045 -0.000916047 -0.001385852 -0.000590392 0.001108170 0.001179465 0.000540286 -0.000266298 -0.000476504 0.000122326 0.000141745 -0.000155934 0.001597385 0.000779822 0.001086327 -0.000662992 0.000000464 -0.001295777 -0.001174355 0.000983548 -0.000277212 0.001660301 -0.000648907 0.001701541 -0.000133509 0.000578891 -0.001642422 0.000742230 -0.001513110 0.000058620 -0.000512588 0.000623185 0.001140144 0.000655123 -0.000334861 -0.000644877 -0.002076205 -0.001473548 -0.001755768 0.000593575 -0.000537982 0.001854116 0.000522948 0.014346348 0.003453419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1357.63473602009 -1357.63473796541 -0.000001945312 -1357.63473794726 0.000000018143 -1357.63473799260 -0.000000045337 -1357.63473799394 -0.000000001345 -1357.63473799429 -0.000000000347 -1357.63473799450 -0.000000000213 -1357.63473799438 0.000000000127 -1357.63473799432 0.000000000056 -1357.63473799 9 1.352896556338e+03 -7.243351130942e+03 2.501053292062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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) PT69811.500S Thu Jun 1 09:07:49 2023 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 37 38 39 40 41 42 43 44 45 S O O N N C C C 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 H H H H H H H H -0.590054 0.237992 -0.157052 0.421741 -0.143463 0.659014 0.149353 -0.569428 -0.578462 -0.593612 -0.157987 -0.039605 -0.640113 -0.514353 0.556434 -0.306688 -0.753418 -0.217810 0.657015 -0.290345 -0.105262 0.068857 -0.215602 0.138191 0.137423 0.139857 0.146362 0.138803 0.136863 0.137721 0.146568 0.149279 0.127014 0.112532 0.124866 0.120211 0.186851 0.173754 0.148479 0.129767 0.134193 0.135001 0.148710 0.155392 0.155012 -0.00000 -88.79877 -19.18286 -19.16792 -14.37336 -14.32325 -10.31558 -10.27939 -10.26522 -10.24013 -10.22736 -10.20543 -10.20428 -10.19518 -10.18968 -10.18900 -10.18803 -10.18096 -10.17800 -10.17748 -10.17515 -10.16205 -10.16148 -10.16016 -7.88675 -5.85072 -5.84573 -5.84136 -1.11195 -1.09118 -0.99621 -0.94163 -0.87071 -0.82453 -0.82181 -0.79164 -0.77056 -0.75022 -0.74018 -0.72566 -0.70215 -0.69116 -0.68963 -0.66298 -0.63291 -0.62933 -0.62792 -0.58412 -0.57356 -0.53649 -0.53430 -0.51796 -0.51306 -0.50308 -0.49163 -0.48542 -0.47997 -0.46538 -0.46383 -0.45454 -0.44526 -0.44364 -0.43852 -0.43139 -0.42386 -0.41467 -0.41151 -0.40630 -0.40104 -0.40081 -0.38824 -0.38281 -0.37983 -0.37211 -0.37085 -0.36236 -0.35402 -0.34833 -0.33651 -0.33216 -0.32750 -0.31025 -0.29623 -0.29326 -0.26325 -0.25274 -0.24584 -0.22894 -0.21864 -0.05138 -0.02624 -0.01658 -0.01616 -0.00570 -0.00483 0.00210 0.00874 0.01490 0.01766 0.02463 0.02625 0.03011 0.03160 0.03592 0.03980 0.04013 0.04875 0.05154 0.05453 0.05758 0.05963 0.06177 0.06607 0.06859 0.07128 0.07350 0.07673 0.08245 0.08538 0.08765 0.09226 0.09394 0.10134 0.10375 0.10466 0.10769 0.11090 0.11560 0.11794 0.11880 0.12111 0.12646 0.12947 0.13140 0.13430 0.13716 0.14022 0.14208 0.14441 0.14653 0.14914 0.14997 0.15322 0.15768 0.16117 0.16318 0.16557 0.17020 0.17125 0.17250 0.17541 0.18190 0.18377 0.18498 0.18857 0.18908 0.18942 0.19144 0.19382 0.19709 0.19944 0.20290 0.20664 0.20945 0.21055 0.21617 0.21693 0.21940 0.22346 0.22543 0.23079 0.23169 0.23423 0.23576 0.23882 0.24021 0.24557 0.24943 0.25020 0.25195 0.25519 0.25825 0.25938 0.26213 0.26400 0.26523 0.26906 0.27076 0.27160 0.27625 0.28005 0.28519 0.28622 0.29206 0.29353 0.29518 0.29807 0.30420 0.30666 0.31205 0.31332 0.31785 0.32070 0.32547 0.32831 0.33374 0.34026 0.34200 0.34547 0.35036 0.35551 0.35985 0.36417 0.36519 0.37059 0.37724 0.38484 0.38670 0.39470 0.39657 0.39772 0.40974 0.41291 0.41797 0.42184 0.42951 0.43450 0.43887 0.44654 0.45278 0.45692 0.47293 0.47342 0.47501 0.48567 0.48702 0.49294 0.50544 0.51331 0.52201 0.52534 0.52924 0.53422 0.54133 0.54508 0.54655 0.54893 0.56009 0.56959 0.57133 0.57383 0.58195 0.59121 0.59635 0.59998 0.60456 0.60725 0.60939 0.61758 0.62173 0.62720 0.63097 0.63738 0.64122 0.64481 0.64713 0.65438 0.65585 0.65902 0.66596 0.66913 0.67240 0.67703 0.68597 0.69003 0.69545 0.70320 0.70535 0.71086 0.71574 0.71762 0.72404 0.72574 0.73207 0.73386 0.73652 0.74124 0.74276 0.75060 0.75577 0.76230 0.76538 0.77024 0.77704 0.78423 0.78895 0.79012 0.79423 0.80772 0.81300 0.82352 0.82404 0.83532 0.83906 0.84525 0.85197 0.86026 0.86505 0.87058 0.88452 0.89222 0.89602 0.90531 0.90815 0.92651 0.93096 0.93994 0.94127 0.94455 0.95257 0.96111 0.97292 0.97522 0.98417 0.99625 1.00182 1.01331 1.01484 1.02580 1.02865 1.03933 1.04516 1.05218 1.05511 1.06549 1.06704 1.08680 1.08909 1.10544 1.11362 1.12247 1.12555 1.13283 1.13954 1.15155 1.15493 1.16388 1.17007 1.17976 1.18271 1.21264 1.22720 1.23386 1.23854 1.24528 1.25971 1.28187 1.29746 1.31399 1.32141 1.34615 1.34909 1.37300 1.40116 1.40600 1.41738 1.42959 1.43688 1.43908 1.44346 1.45145 1.45821 1.46769 1.47247 1.47642 1.48832 1.49235 1.50328 1.50452 1.51365 1.52054 1.52431 1.52743 1.53584 1.53946 1.54365 1.55778 1.56258 1.56438 1.56972 1.58082 1.58418 1.58885 1.59466 1.60048 1.60968 1.61810 1.63155 1.63941 1.64364 1.64958 1.65222 1.65690 1.65853 1.67015 1.67349 1.67595 1.69333 1.69481 1.69825 1.70296 1.71116 1.71419 1.73659 1.73953 1.75146 1.75337 1.75812 1.76018 1.76866 1.77757 1.77942 1.79296 1.79507 1.81631 1.82348 1.82498 1.83804 1.84172 1.85394 1.86659 1.88412 1.89156 1.89563 1.91073 1.92086 1.92464 1.92842 1.94562 1.94782 1.95414 1.95677 1.96163 1.98018 1.98970 1.99341 1.99587 2.00847 2.01511 2.02058 2.03826 2.05178 2.05692 2.06691 2.08101 2.08615 2.08818 2.09030 2.10105 2.10996 2.12145 2.13106 2.14515 2.15634 2.16880 2.18166 2.19381 2.20753 2.21016 2.22959 2.23628 2.24450 2.25867 2.28183 2.30151 2.30414 2.32434 2.34452 2.37141 2.40080 2.40440 2.41884 2.43036 2.43572 2.44249 2.45353 2.46421 2.48187 2.49119 2.50313 2.50503 2.51500 2.51973 2.52124 2.52713 2.53089 2.53699 2.54659 2.54957 2.56697 2.56859 2.57332 2.58099 2.58393 2.60682 2.61311 2.61961 2.63261 2.65462 2.65497 2.66026 2.67427 2.68937 2.69721 2.70542 2.71334 2.71831 2.72361 2.73142 2.73973 2.75134 2.75941 2.76003 2.76250 2.77300 2.77864 2.78687 2.79267 2.80119 2.80553 2.81157 2.83199 2.84004 2.84722 2.85683 2.85801 2.87097 2.89237 2.89593 2.90018 2.91826 2.92371 2.95135 2.96257 2.97895 3.01937 3.03489 3.04215 3.04986 3.06386 3.06883 3.08047 3.09675 3.11526 3.11928 3.13931 3.14994 3.16443 3.19300 3.19901 3.23020 3.24397 3.25686 3.27297 3.28000 3.33593 3.36018 3.40697 3.41154 3.43815 3.46236 3.47033 3.51270 3.54446 3.55536 3.57697 3.60198 3.64093 3.70700 3.71464 3.76530 3.76717 3.77006 3.78527 3.79183 3.79486 3.80927 3.82266 3.84112 3.86171 3.86386 3.90895 3.97033 3.99449 4.01712 4.02745 4.02751 4.04197 4.07181 4.14257 4.17085 4.17719 4.21688 4.26795 4.27919 4.42763 4.44018 4.49161 4.83594 4.86053 4.95477 5.00935 5.16034 5.23772 5.39482 5.45899 5.79544 5.85755 8.06661 17.38105 17.46111 17.60009 23.63670 23.66301 23.70471 23.81467 23.89852 23.91001 23.94923 23.96436 23.96575 23.96984 23.97406 23.98183 23.99849 24.07013 24.09106 24.10445 24.14654 24.19872 35.55428 35.70461 49.94642 49.96107 189.25336 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 37 38 39 40 41 42 43 44 45 S O O N N C C C 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 H H H H H H H H -0.605867 0.211646 -0.170304 0.360201 -0.154436 0.600872 0.164755 -0.570046 -0.581613 -0.577100 -0.173400 -0.043433 -0.600654 -0.451519 0.457458 -0.221670 -0.670275 -0.245255 0.742958 -0.392937 -0.125286 0.092773 -0.213977 0.139213 0.137857 0.140072 0.147505 0.138833 0.137781 0.137393 0.148370 0.149790 0.133984 0.114249 0.127056 0.124441 0.186695 0.175530 0.153917 0.136589 0.136343 0.136647 0.150042 0.158024 0.156776 -0.00000 -4.15172064e-01 -9.17797718e-01 -2.26981860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0553 -2.3328 -0.5769 2.6246 -128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647 11.3274 -11.1404 -0.1871 -7.5800 -0.2903 2.0647 -50.0561 -33.2604 25.0593 -44.7785 28.5593 18.0899 -4.9451 0.9178 -15.6009 -5.9665 -11001.7164 -1937.2679 -1239.0831 -253.1729 -164.8911 65.9094 26.6061 2.7711 -12.7813 -2246.0162 -2070.4999 -551.5567 16.5638 16.2129 -25.6991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1357.634738 8.611E-9 3.398E-6 -1.5531235,2.0983338,-0.5452103,9.7385477,1.6363922,-1.6915794 C01 [X(C18H22N2O2S1)] -0.7176414 0.7295872 -0.1376028 -0.000004192 0.000003299 0.000002031 -0.000000317 0.000009237 0.000000244 -0.000010198 -0.000003460 -0.000001608 -0.000008646 -0.000005506 0.000004260 -0.000012794 0.000001027 -0.000003964 0.000000743 0.000001720 0.000001861 -0.000000062 -0.000004880 -0.000002625 0.000003787 0.000000141 -0.000001542 -0.000000694 0.000001111 -0.000001232 0.000000126 -0.000000961 0.000003903 0.000001187 0.000005035 0.000001512 0.000001677 0.000003025 0.000000327 -0.000005693 -0.000012851 0.000007232 -0.000000867 -0.000001660 0.000000128 0.000001210 0.000001974 -0.000004331 0.000011626 0.000001413 -0.000009207 0.000010166 -0.000002062 0.000001279 0.000002969 0.000002720 -0.000001400 -0.000001862 0.000000406 0.000001108 0.000001230 -0.000000536 0.000000493 0.000007775 0.000003067 0.000002077 -0.000000485 -0.000000662 0.000000338 0.000011635 -0.000001581 0.000002341 -0.000000593 0.000000242 0.000000834 -0.000000334 0.000000072 0.000000258 -0.000000717 -0.000000986 0.000000531 -0.000000270 -0.000000916 0.000000054 0.000000792 -0.000001798 -0.000002128 0.000001160 -0.000000430 0.000000457 -0.000000201 -0.000001108 -0.000001590 0.000000053 0.000001014 -0.000000411 0.000000387 0.000000922 -0.000000747 -0.000000451 -0.000000858 -0.000000588 0.000000274 0.000000242 0.000000454 0.000000055 -0.000000745 -0.000000272 -0.000000183 -0.000001025 0.000000192 -0.000000132 0.000001233 0.000001100 -0.000000717 0.000000811 -0.000000909 -0.000000256 -0.000000801 -0.000000065 -0.000001182 0.000001622 -0.000000278 -0.000000467 -0.000000235 0.000000230 -0.000000961 -0.000000529 -0.000000257 -0.000002299 0.000001384 0.000000901 -0.000001648 0.000001994 -0.000000928 -0.000000628 -0.000000121 -0.000000062 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1862,-1.3786,-.5013;.0699,.0201,.3477;1.1967,5.6768,.3482;1.5376,1.2037,-.8535;1.3072,3.4461,-.2407;-2.4814,-4.2066,-.2827;-1.7682,-3.1663,.5953;-3.9633,-4.3119,.1434;-1.7927,-5.5787,-.1006;-2.4346,-3.8405,-1.7768;-1.1394,-2.0409,.0603;-1.7205,-3.3362,1.9889;-.485,-1.1414,.8938;-1.0699,-2.4228,2.8107;-.4375,-1.3056,2.2658;1.239,-.0231,-.3427;.6924,2.3491,-.6952;2.8457,1.4096,-1.4915;-.6512,2.3225,-1.0489;-1.3856,3.4997,-.8902;.5966,4.5568,-.1078;-.7699,4.6435,-.4126;2.5904,5.5994,.6772;-4.4829,-5.0504,-.4748;-4.0653,-4.6196,1.1864;-4.4701,-3.35,.0261;-.7401,-5.5245,-.3904;-1.838,-5.9197,.9361;-2.2828,-6.3335,-.7234;-2.93,-2.8859,-1.9755;-1.4078,-3.7818,-2.1474;-2.9525,-4.6078,-2.3583;-1.1229,-1.8491,-1.0027;-2.1969,-4.1968,2.4428;-1.0495,-2.5809,3.8829;.0831,-.5816,2.8791;2.9641,.706,-2.3158;3.6533,1.2468,-.776;2.8861,2.4315,-1.8584;-1.1061,1.4173,-1.4221;-2.4375,3.5179,-1.1513;-1.2943,5.5795,-.277;3.185,5.3359,-.2005;2.7666,4.8575,1.4592;2.8552,6.5947,1.0294; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization pyributicarb CONF68 gas EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] 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 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1862,-1.3786,-.5013;.0699,.0201,.3477;1.1967,5.6768,.3482;1.5376,1.2037,-.8535;1.3072,3.4461,-.2407;-2.4814,-4.2066,-.2827;-1.7682,-3.1663,.5953;-3.9633,-4.3119,.1434;-1.7927,-5.5787,-.1006;-2.4346,-3.8405,-1.7768;-1.1394,-2.0409,.0603;-1.7205,-3.3362,1.9889;-.485,-1.1414,.8938;-1.0699,-2.4228,2.8106;-.4375,-1.3056,2.2658;1.239,-.0231,-.3427;.6924,2.3491,-.6952;2.8457,1.4096,-1.4915;-.6512,2.3225,-1.0489;-1.3856,3.4997,-.8902;.5966,4.5568,-.1078;-.7699,4.6435,-.4126;2.5904,5.5994,.6772;-4.4829,-5.0504,-.4748;-4.0653,-4.6196,1.1864;-4.4701,-3.35,.0261;-.7401,-5.5245,-.3904;-1.838,-5.9197,.9361;-2.2828,-6.3335,-.7234;-2.93,-2.8859,-1.9755;-1.4078,-3.7818,-2.1474;-2.9525,-4.6078,-2.3583;-1.1229,-1.8491,-1.0027;-2.1969,-4.1968,2.4428;-1.0495,-2.5809,3.8829;.0831,-.5816,2.8791;2.9641,.706,-2.3158;3.6533,1.2468,-.776;2.8861,2.4315,-1.8584;-1.1061,1.4173,-1.4221;-2.4375,3.5179,-1.1513;-1.2943,5.5795,-.277;3.185,5.3359,-.2005;2.7666,4.8575,1.4592;2.8552,6.5947,1.0294; Optimization pyributicarb CONF68 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 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 1 1 13.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussian/gas/CONF68/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 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 17 18 18 18 19 19 20 20 21 22 23 23 23 16 13 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6612 1.3983 1.3585 1.35 1.4341 1.3621 1.4322 1.4699 1.3372 1.3252 1.5368 1.5455 1.546 1.539 1.3958 1.4047 1.0943 1.0922 1.0935 1.0931 1.0923 1.0944 1.0937 1.0932 1.0932 1.3899 1.0803 1.3903 1.0834 1.3826 1.3946 1.0841 1.0824 1.3897 1.0902 1.0912 1.0865 1.3966 1.0796 1.384 1.0839 1.4028 1.0814 1.0924 1.0922 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 13 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 2 2 11 12 12 15 13 13 14 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 11 15 15 15 35 35 14 36 36 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.9072 117.6898 123.3325 118.9482 117.4621 118.3633 109.4854 109.0712 112.3064 109.5203 108.2429 108.1745 122.4051 120.046 117.5458 110.2108 111.8439 110.7868 107.7591 108.2327 107.8749 110.7139 111.7406 110.2214 107.8778 108.3337 107.8305 111.7257 111.7402 109.574 108.4787 107.5474 107.6012 120.27 121.8135 117.9024 121.5211 119.7898 118.6889 119.3553 118.1989 122.3005 120.5014 119.8447 119.6534 117.8578 119.963 122.1785 124.4123 125.0408 110.5274 114.9786 121.8147 123.1465 109.5391 110.6752 108.1371 108.6137 110.3486 109.5262 117.6043 120.7573 121.6351 120.128 119.8023 120.0671 119.3936 117.0715 123.5344 117.2104 122.8776 119.9107 110.958 110.9598 105.148 108.8814 110.3671 110.5004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 13 13 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 2 2 11 11 12 12 35 35 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 13 13 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 15 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 2 15 2 15 15 35 15 35 14 36 14 36 13 36 13 36 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 -76.7065 107.5723 -5.5685 175.9697 -0.4019 179.3625 61.4053 -59.7802 -179.2674 179.9514 -1.5985 -6.028 172.4221 129.3548 -53.3828 -44.7487 132.5137 58.0911 -61.6399 178.3906 -127.5379 112.7311 -7.2384 177.9798 0.7582 -179.9419 0.3099 -121.3277 59.33 118.8474 -60.4948 -1.057 179.6008 -179.9921 -60.1414 60.248 -60.4431 59.4077 179.797 57.2865 177.1373 -62.4734 -59.8071 60.4666 -179.653 -179.6103 -59.3367 60.5437 62.6173 -177.1091 -57.2287 -60.9462 60.8033 179.9666 60.0415 -178.2089 -59.0456 178.6294 -59.621 59.5423 -178.7564 -0.148 0.6014 179.2098 179.213 -0.6458 -0.1607 179.9806 -176.2245 -0.6862 5.1136 -179.348 -0.2245 -179.9757 179.6357 -0.1154 175.8764 -4.4239 0.2888 179.9885 0.1636 -179.529 179.9152 0.2227 -178.3567 2.2895 -1.3207 179.3255 0.8316 -179.7553 -179.8207 -0.4075 0.1245 179.7018 -179.287 0.2902 179.5084 -0.082 -0.7379 179.6717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00172 0.00222 0.00270 0.00377 0.00467 0.00486 0.00687 0.00761 0.00938 0.01217 0.01501 0.01540 0.01579 0.01705 0.01722 0.01781 0.02168 0.02218 0.02242 0.02327 0.02403 0.02491 0.02512 0.02593 0.02892 0.03003 0.03236 0.04374 0.04503 0.04558 0.04615 0.04628 0.04705 0.04785 0.04851 0.05313 0.05967 0.06003 0.06027 0.07198 0.08367 0.08495 0.10578 0.10728 0.11430 0.11526 0.11825 0.11895 0.11968 0.12064 0.12373 0.12606 0.12844 0.12886 0.13116 0.13613 0.14515 0.14764 0.14794 0.15836 0.16822 0.17831 0.17868 0.18004 0.18113 0.18215 0.18538 0.18594 0.18793 0.19196 0.19255 0.19997 0.20416 0.20913 0.21503 0.21993 0.23425 0.25348 0.25648 0.26755 0.26798 0.27081 0.27639 0.28295 0.29533 0.32114 0.32336 0.32712 0.32962 0.33044 0.33101 0.33261 0.33310 0.33360 0.33425 0.33540 0.33635 0.33906 0.34091 0.34117 0.34216 0.34302 0.34583 0.35272 0.35552 0.35591 0.35716 0.36053 0.36165 0.36426 0.36525 0.36892 0.37454 0.37637 0.40650 0.42216 0.42421 0.45219 0.46663 0.46973 0.47231 0.48477 0.48691 0.50414 0.51163 0.53027 0.58217 0.58834 Angle between quadratic step and forces= 74.94 degrees. 1 2 0.00045162 0.00000007 0.00000003 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 R39 R40 R41 R42 R43 R44 R45 R46 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.13927 2.64234 2.56710 2.55117 2.71009 2.57392 2.70652 2.77773 2.52699 2.50424 2.90410 2.92056 2.92158 2.90826 2.63766 2.65459 2.06799 2.06405 2.06646 2.06570 2.06415 2.06811 2.06683 2.06590 2.06585 2.62650 2.04148 2.62723 2.04724 2.61274 2.63545 2.04856 2.04543 2.62608 2.06020 2.06204 2.05327 2.63911 2.04009 2.61532 2.04835 2.65083 2.04361 2.06439 2.06395 2.05698 2.11023 2.05407 2.15256 2.07604 2.05010 2.06583 1.91088 1.90365 1.96012 1.91149 1.88919 1.88800 2.13637 2.09520 2.05156 1.92354 1.95204 1.93360 1.88075 1.88902 1.88277 1.93232 1.95024 1.92373 1.88282 1.89078 1.88200 1.94998 1.95023 1.91243 1.89331 1.87706 1.87799 2.09911 2.12605 2.05779 2.12094 2.09073 2.07151 2.08314 2.06296 2.13455 2.10315 2.09169 2.08835 2.05701 2.09375 2.13242 2.17140 2.18237 1.92907 2.00676 2.12607 2.14931 1.91182 1.93165 1.88735 1.89567 1.92595 1.91159 2.05258 2.10761 2.12293 2.09663 2.09095 2.09557 2.08381 2.04328 2.15608 2.04571 2.14462 2.09284 1.93658 1.93661 1.83518 1.90034 1.92627 1.92860 -1.33878 1.87749 -0.09719 3.07125 -0.00701 3.13047 1.07173 -1.04336 -3.12881 3.14074 -0.02790 -0.10521 3.00933 2.25767 -0.93171 -0.78101 2.31280 1.01388 -1.07582 3.11350 -2.22596 1.96753 -0.12633 3.10633 0.01323 -3.14058 0.00541 -2.11757 1.03550 2.07428 -1.05583 -0.01845 3.13462 -3.14146 -1.04966 1.05153 -1.05493 1.03686 3.13805 0.99984 3.09163 -1.09037 -1.04383 1.05534 -3.13554 -3.13479 -1.03562 1.05669 1.09288 -3.09114 -0.99883 -1.06371 1.06122 3.14101 1.04792 -3.11033 -1.03054 3.11767 -1.04058 1.03921 -3.11989 -0.00258 0.01050 3.12780 3.12786 -0.01127 -0.00280 3.14125 -3.07570 -0.01198 0.08925 -3.13021 -0.00392 -3.14117 3.13524 -0.00201 3.06962 -0.07721 0.00504 3.14139 0.00286 -3.13337 3.14011 0.00389 -3.11291 0.03996 -0.02305 3.12982 0.01451 -3.13732 -3.13846 -0.00711 0.00217 3.13639 -3.12915 0.00506 3.13301 -0.00143 -0.01288 3.13586 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00030 -0.00027 0.00008 0.00007 -0.00004 -0.00005 -0.00004 -0.00002 -0.00005 -0.00009 -0.00012 0.00015 0.00014 0.00022 0.00020 -0.00023 -0.00022 -0.00023 -0.00029 -0.00028 -0.00029 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00030 -0.00027 0.00008 0.00007 -0.00004 -0.00005 -0.00004 -0.00002 -0.00005 -0.00009 -0.00012 0.00015 0.00014 0.00022 0.00020 -0.00023 -0.00022 -0.00023 -0.00029 -0.00028 -0.00029 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 3.13926 2.64238 2.56712 2.55116 2.71012 2.57391 2.70651 2.77775 2.52698 2.50423 2.90409 2.92055 2.92158 2.90826 2.63767 2.65459 2.06799 2.06405 2.06646 2.06570 2.06415 2.06810 2.06683 2.06590 2.06585 2.62650 2.04148 2.62723 2.04724 2.61272 2.63545 2.04856 2.04543 2.62609 2.06019 2.06204 2.05326 2.63910 2.04008 2.61532 2.04835 2.65083 2.04361 2.06438 2.06394 2.05698 2.11019 2.05408 2.15258 2.07603 2.05008 2.06587 1.91088 1.90367 1.96011 1.91149 1.88919 1.88799 2.13637 2.09521 2.05155 1.92355 1.95205 1.93360 1.88074 1.88901 1.88276 1.93233 1.95026 1.92373 1.88282 1.89077 1.88198 1.94999 1.95024 1.91244 1.89330 1.87704 1.87799 2.09911 2.12604 2.05779 2.12095 2.09073 2.07151 2.08312 2.06298 2.13456 2.10315 2.09168 2.08835 2.05700 2.09376 2.13241 2.17138 2.18240 1.92907 2.00676 2.12609 2.14928 1.91180 1.93165 1.88735 1.89567 1.92595 1.91159 2.05258 2.10763 2.12291 2.09664 2.09094 2.09556 2.08382 2.04329 2.15606 2.04570 2.14461 2.09285 1.93657 1.93660 1.83517 1.90036 1.92628 1.92860 -1.33882 1.87745 -0.09749 3.07098 -0.00694 3.13054 1.07169 -1.04341 -3.12885 3.14072 -0.02795 -0.10530 3.00921 2.25782 -0.93157 -0.78079 2.31300 1.01366 -1.07604 3.11328 -2.22624 1.96724 -0.12662 3.10633 0.01324 -3.14060 0.00539 -2.11756 1.03547 2.07428 -1.05587 -0.01844 3.13459 -3.14145 -1.04966 1.05153 -1.05491 1.03689 3.13807 0.99985 3.09164 -1.09036 -1.04381 1.05537 -3.13551 -3.13478 -1.03560 1.05670 1.09290 -3.09111 -0.99881 -1.06376 1.06117 3.14096 1.04787 -3.11039 -1.03059 3.11761 -1.04064 1.03915 -3.11991 -0.00262 0.01051 3.12781 3.12789 -0.01125 -0.00281 3.14124 -3.07571 -0.01199 0.08924 -3.13022 -0.00392 -3.14117 3.13524 -0.00201 3.06963 -0.07722 0.00505 3.14139 0.00286 -3.13336 3.14011 0.00390 -3.11289 0.03995 -0.02305 3.12980 0.01450 -3.13734 -3.13845 -0.00710 0.00218 3.13638 -3.12914 0.00506 3.13302 -0.00141 -0.01287 3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001842 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.030155e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 646 A 646 1018 669 88 88 2031.8136645407 45 45 45 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 -0.0471199930 0.000000 2.675035 0.000000 7.174936 5.767865 0.000000 2.685742 2.235671 4.644191 0.000000 4.911091 3.689893 2.309722 2.336016 0.000000 5.461832 4.977047 10.564428 6.763879 8.539305 0.000000 4.476127 3.686856 9.330169 5.667893 7.340429 1.536783 0.000000 6.843643 5.922315 11.244571 7.853399 9.386840 1.545493 2.516893 0.000000 5.799418 5.917484 11.654370 7.593416 9.543457 1.546033 2.510885 2.524985 0.000000 5.388859 5.068564 10.405832 6.486612 8.334080 1.538987 2.554518 2.499237 2.498596 0.000000 3.437075 2.406734 8.068598 4.304537 6.015308 2.570794 1.395791 3.624731 3.601266 2.879500 0.000000 5.029503 4.142911 9.614368 6.269453 7.754923 2.548885 1.404748 3.063925 3.065964 3.865874 2.394800 0.000000 3.022906 1.398267 7.043702 3.555819 5.054203 3.842496 2.415744 4.765804 4.731640 4.268259 1.389886 2.746436 0.000000 4.760411 3.651427 8.763836 5.777290 7.028961 3.839680 2.438906 4.365129 4.354022 4.991720 2.777591 1.390273 2.378773 0.000000 3.813918 2.386165 7.423041 4.464055 5.648509 4.368949 2.832551 5.096342 5.069084 5.172669 2.428389 2.417857 1.382600 1.394619 0.000000 1.661233 1.358451 5.741783 1.362061 3.471425 5.598797 4.450061 6.759703 6.333632 5.488618 3.144933 5.017179 2.398306 4.586227 3.355563 0.000000 4.020549 2.626728 3.523727 1.432230 1.337226 7.295208 6.175750 8.169900 8.329448 7.018516 4.816446 6.734217 4.011859 6.178053 4.837477 2.459755 0.000000 3.031433 3.608179 4.930858 1.469912 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1.790517 1.791771 0.000000 C18H22N2O2S 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 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3532,2.7004,-.2004;-.105,.1274,.3699;-5.764,-.9731,.5508;-1.8152,1.1725,-.6205;-3.7721,.0411,-.0309;4.7271,-.5444,-.6153;3.5457,-.3876,.355;5.4014,-1.9165,-.389;5.7505,.584,-.3516;4.2886,-.4602,-2.0881;2.2393,-.1707,-.0861;3.7618,-.447,1.7417;1.2078,-.0094,.8314;2.7181,-.2929,2.6472;1.4175,-.0685,2.1968;-.5396,1.3,-.1605;-2.5515,-.0549,-.5687;-2.5294,2.3726,-1.0793;-2.0445,-1.2361,-1.0967;-2.8517,-2.3738,-1.0297;-4.5278,-1.0466,.0133;-4.1145,-2.2975,-.4686;-6.1948,.2964,1.0603;6.2454,-2.0406,-1.0745;5.7818,-2.0193,.6298;4.6936,-2.7308,-.5667;5.2913,1.5648,-.4997;6.1402,.5466,.6682;6.5983,.4937,-1.0378;3.5786,-1.2515,-2.345;3.8304,.505,-2.3196;5.1606,-.5763,-2.7371;1.9971,-.1003,-1.1365;4.7616,-.6141,2.124;2.9158,-.3433,3.7119;.5862,.0626,2.8775;-1.9673,2.8458,-1.8847;-2.641,3.0896,-.2644;-3.511,2.068,-1.4319;-1.057,-1.2673,-1.5317;-2.49,-3.3151,-1.4272;-4.778,-3.1486,-.3981;-6.2211,1.0472,.2672;-5.5306,.6443,1.8545;-7.196,.1216,1.4499; 0.4878062 0.1097756 0.1039726 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.65D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.63473799430 -1357.63473799 1 1.352896555143e+03 -7.243351132466e+03 2.501053294781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13971 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.30% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.89D-14 1.00D-09 XBig12= 3.38D+02 7.16D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.89D-14 1.00D-09 XBig12= 8.23D+01 1.51D+00. 135 vectors produced by pass 2 Test12= 4.89D-14 1.00D-09 XBig12= 6.36D-01 7.63D-02. 135 vectors produced by pass 3 Test12= 4.89D-14 1.00D-09 XBig12= 3.30D-03 5.37D-03. 135 vectors produced by pass 4 Test12= 4.89D-14 1.00D-09 XBig12= 8.13D-06 2.13D-04. 117 vectors produced by pass 5 Test12= 4.89D-14 1.00D-09 XBig12= 1.16D-08 6.03D-06. 45 vectors produced by pass 6 Test12= 4.89D-14 1.00D-09 XBig12= 1.54D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.89D-14 1.00D-09 XBig12= 1.97D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 6.27D-15 Solved reduced A of dimension 840 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.541 9.838 241.555 -11.079 3.791 213.654 454.417 28.563 384.609 -20.845 8.230 343.858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45846.900S Thu Jun 1 10:43:27 2023 -88.79877 -19.18286 -19.16792 -14.37336 -14.32325 -10.31558 -10.27939 -10.26522 -10.24013 -10.22736 -10.20543 -10.20428 -10.19518 -10.18968 -10.18900 -10.18803 -10.18096 -10.17800 -10.17748 -10.17515 -10.16205 -10.16148 -10.16016 -7.88675 -5.85072 -5.84573 -5.84136 -1.11195 -1.09118 -0.99621 -0.94163 -0.87071 -0.82453 -0.82181 -0.79164 -0.77056 -0.75022 -0.74018 -0.72566 -0.70215 -0.69116 -0.68963 -0.66298 -0.63291 -0.62933 -0.62792 -0.58412 -0.57356 -0.53649 -0.53430 -0.51796 -0.51306 -0.50308 -0.49163 -0.48542 -0.47997 -0.46538 -0.46383 -0.45454 -0.44526 -0.44364 -0.43852 -0.43139 -0.42386 -0.41467 -0.41151 -0.40630 -0.40104 -0.40081 -0.38824 -0.38281 -0.37983 -0.37211 -0.37085 -0.36236 -0.35402 -0.34833 -0.33651 -0.33216 -0.32750 -0.31025 -0.29623 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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 37 38 39 40 41 42 43 44 45 S O O N N C C C 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 H H H H H H H H -0.605867 0.211646 -0.170304 0.360201 -0.154436 0.600873 0.164755 -0.570045 -0.581613 -0.577100 -0.173400 -0.043433 -0.600654 -0.451519 0.457457 -0.221669 -0.670275 -0.245255 0.742957 -0.392937 -0.125286 0.092773 -0.213977 0.139213 0.137857 0.140072 0.147505 0.138833 0.137781 0.137393 0.148370 0.149790 0.133984 0.114249 0.127056 0.124441 0.186695 0.175530 0.153917 0.136589 0.136343 0.136647 0.150042 0.158024 0.156776 -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 23 S O O N N C C C C C C C C C C C C C C C C C C -0.605867 0.211646 -0.170304 0.360201 -0.154436 0.600873 0.164755 -0.152903 -0.157494 -0.141547 -0.039416 0.070816 -0.600654 -0.324463 0.581899 -0.221669 -0.670275 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1862,-1.3786,-.5013;.0699,.0201,.3477;1.1967,5.6768,.3482;1.5376,1.2037,-.8535;1.3072,3.4461,-.2407;-2.4814,-4.2066,-.2827;-1.7682,-3.1663,.5953;-3.9633,-4.3119,.1434;-1.7927,-5.5787,-.1006;-2.4346,-3.8405,-1.7768;-1.1394,-2.0409,.0603;-1.7205,-3.3362,1.9889;-.485,-1.1414,.8938;-1.0699,-2.4228,2.8107;-.4375,-1.3056,2.2658;1.239,-.0231,-.3427;.6924,2.3491,-.6952;2.8457,1.4096,-1.4915;-.6512,2.3225,-1.0489;-1.3856,3.4997,-.8902;.5966,4.5568,-.1078;-.7699,4.6435,-.4126;2.5904,5.5994,.6772;-4.4829,-5.0504,-.4748;-4.0653,-4.6196,1.1864;-4.4701,-3.35,.0261;-.7401,-5.5245,-.3904;-1.838,-5.9197,.9361;-2.2828,-6.3335,-.7234;-2.93,-2.8859,-1.9755;-1.4078,-3.7818,-2.1474;-2.9525,-4.6078,-2.3583;-1.1229,-1.8491,-1.0027;-2.1969,-4.1968,2.4428;-1.0495,-2.5809,3.8829;.0831,-.5816,2.8791;2.9641,.706,-2.3158;3.6533,1.2468,-.776;2.8861,2.4315,-1.8584;-1.1061,1.4173,-1.4221;-2.4375,3.5179,-1.1513;-1.2943,5.5795,-.277;3.185,5.3359,-.2005;2.7666,4.8575,1.4592;2.8552,6.5947,1.0294; Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1862,-1.3786,-.5013;.0699,.0201,.3477;1.1967,5.6768,.3482;1.5376,1.2037,-.8535;1.3072,3.4461,-.2407;-2.4814,-4.2066,-.2827;-1.7682,-3.1663,.5953;-3.9633,-4.3119,.1434;-1.7927,-5.5787,-.1006;-2.4346,-3.8405,-1.7768;-1.1394,-2.0409,.0603;-1.7205,-3.3362,1.9889;-.485,-1.1414,.8938;-1.0699,-2.4228,2.8106;-.4375,-1.3056,2.2658;1.239,-.0231,-.3427;.6924,2.3491,-.6952;2.8457,1.4096,-1.4915;-.6512,2.3225,-1.0489;-1.3856,3.4997,-.8902;.5966,4.5568,-.1078;-.7699,4.6435,-.4126;2.5904,5.5994,.6772;-4.4829,-5.0504,-.4748;-4.0653,-4.6196,1.1864;-4.4701,-3.35,.0261;-.7401,-5.5245,-.3904;-1.838,-5.9197,.9361;-2.2828,-6.3335,-.7234;-2.93,-2.8859,-1.9755;-1.4078,-3.7818,-2.1474;-2.9525,-4.6078,-2.3583;-1.1229,-1.8491,-1.0027;-2.1969,-4.1968,2.4428;-1.0495,-2.5809,3.8829;.0831,-.5816,2.8791;2.9641,.706,-2.3158;3.6533,1.2468,-.776;2.8861,2.4315,-1.8584;-1.1061,1.4173,-1.4221;-2.4375,3.5179,-1.1513;-1.2943,5.5795,-.277;3.185,5.3359,-.2005;2.7666,4.8575,1.4592;2.8552,6.5947,1.0294; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussia #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 pyributicarb CONF68 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 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 1 1 13.6000000 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 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2.316726 3.820664 4.666619 4.675981 4.877543 4.305460 0.000000 5.580038 4.529435 9.258986 6.591686 7.673564 4.695303 3.415819 5.046808 5.040623 5.961371 3.861600 2.146643 3.365390 1.084052 2.148512 5.443871 6.949729 7.744792 6.965999 7.737575 8.341559 8.409595 9.510124 6.072583 4.530163 5.212220 5.198231 4.522513 6.068037 6.160359 6.159137 6.832470 4.940661 2.449843 0.000000 4.060261 2.601983 6.841980 4.385821 5.239682 5.451140 3.914634 6.145952 6.113039 6.215936 3.401443 3.410826 2.139629 2.173562 1.082397 3.468201 4.662222 5.540730 4.939912 5.746514 5.965562 6.234134 7.024183 7.215785 6.031611 6.044525 5.983311 5.996821 7.187528 6.160838 6.142481 7.270257 4.257896 4.296408 2.507533 0.000000 2.871071 3.992669 5.910193 2.102648 3.815782 7.610530 6.772299 8.900287 8.187301 7.078657 5.479956 7.537628 5.060725 7.234866 6.050503 2.720417 3.238346 1.090212 4.157989 5.362594 5.030824 5.750594 5.748370 9.590727 9.488943 8.786549 7.499820 8.805398 8.923015 6.910680 6.267516 7.952655 4.995621 8.562614 8.083141 6.078294 0.000000 3.020058 3.950758 5.188816 2.117532 3.260019 8.222988 7.123835 9.473995 8.758047 7.996604 5.871818 7.584652 5.061388 6.974152 5.701061 2.762111 3.160465 1.091186 4.445297 5.520805 4.554754 5.588771 4.710266 10.292841 9.891553 9.368267 8.080939 9.189395 9.628163 7.864968 7.265143 8.967587 5.696327 8.615053 7.646782 5.426712 1.771630 0.000000 4.104710 4.314265 4.272588 2.082202 2.477732 8.680837 7.682365 9.818053 9.441663 8.225273 6.315704 8.324019 5.630687 7.811167 6.482371 3.321937 2.484322 1.086544 3.630365 4.508377 3.580898 4.511012 4.068422 10.592178 10.359095 9.544174 8.865816 9.993467 10.238727 7.881306 7.558178 9.159244 5.926860 9.395337 8.577635 6.275309 1.786885 1.778714 0.000000 4.416349 2.543149 5.155551 2.712597 3.366897 5.900682 5.051557 6.590781 7.152800 5.434695 3.762703 5.882935 3.506596 5.715304 4.632693 2.956244 2.151992 3.952432 1.079568 2.167350 3.805574 3.397081 5.963269 7.357396 7.211529 6.011824 7.027621 7.741394 7.870754 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10.372157 7.912357 6.773474 5.700573 5.066788 6.964699 6.498847 4.467207 1.790517 1.791771 0.000000 C18H22N2O2S 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 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3532,2.7004,-.2004;-.105,.1274,.3699;-5.764,-.9731,.5508;-1.8152,1.1725,-.6205;-3.7721,.0411,-.0309;4.7271,-.5444,-.6153;3.5457,-.3876,.355;5.4014,-1.9165,-.389;5.7505,.584,-.3516;4.2886,-.4602,-2.0881;2.2393,-.1707,-.0861;3.7618,-.447,1.7417;1.2078,-.0094,.8314;2.7181,-.2929,2.6472;1.4175,-.0685,2.1968;-.5396,1.3,-.1605;-2.5515,-.0549,-.5687;-2.5294,2.3726,-1.0793;-2.0445,-1.2361,-1.0967;-2.8517,-2.3738,-1.0297;-4.5278,-1.0466,.0133;-4.1145,-2.2975,-.4686;-6.1948,.2964,1.0603;6.2454,-2.0406,-1.0745;5.7818,-2.0193,.6298;4.6936,-2.7308,-.5667;5.2913,1.5648,-.4997;6.1402,.5466,.6682;6.5983,.4937,-1.0378;3.5786,-1.2515,-2.345;3.8304,.505,-2.3196;5.1606,-.5763,-2.7371;1.9971,-.1003,-1.1365;4.7616,-.6141,2.124;2.9158,-.3433,3.7119;.5862,.0626,2.8775;-1.9673,2.8458,-1.8847;-2.641,3.0896,-.2644;-3.511,2.068,-1.4319;-1.057,-1.2673,-1.5317;-2.49,-3.3151,-1.4272;-4.778,-3.1486,-.3981;-6.2211,1.0472,.2672;-5.5306,.6443,1.8545;-7.196,.1216,1.4499; 0.4878062 0.1097756 0.1039726 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.65D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.63473799431 -1357.63473799 1 1.352896556923e+03 -7.243351130435e+03 2.501053290970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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. PT275.700S Thu Jun 1 10:44:01 2023 -88.79877 -19.18286 -19.16792 -14.37336 -14.32325 -10.31558 -10.27939 -10.26522 -10.24013 -10.22736 -10.20543 -10.20428 -10.19518 -10.18968 -10.18900 -10.18803 -10.18096 -10.17800 -10.17748 -10.17515 -10.16205 -10.16148 -10.16016 -7.88675 -5.85072 -5.84573 -5.84136 -1.11195 -1.09118 -0.99621 -0.94163 -0.87071 -0.82453 -0.82181 -0.79164 -0.77056 -0.75022 -0.74018 -0.72566 -0.70215 -0.69116 -0.68963 -0.66298 -0.63291 -0.62933 -0.62792 -0.58412 -0.57356 -0.53649 -0.53430 -0.51796 -0.51306 -0.50308 -0.49163 -0.48542 -0.47997 -0.46538 -0.46383 -0.45454 -0.44526 -0.44364 -0.43852 -0.43139 -0.42386 -0.41467 -0.41151 -0.40630 -0.40104 -0.40081 -0.38824 -0.38281 -0.37983 -0.37211 -0.37085 -0.36236 -0.35402 -0.34833 -0.33651 -0.33216 -0.32750 -0.31025 -0.29623 -0.29326 -0.26325 -0.25274 -0.24584 -0.22894 -0.21864 -0.05138 -0.02624 -0.01658 -0.01616 -0.00570 -0.00483 0.00210 0.00874 0.01490 0.01766 0.02463 0.02625 0.03011 0.03160 0.03592 0.03980 0.04013 0.04875 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2.43036 2.43572 2.44249 2.45353 2.46421 2.48187 2.49119 2.50313 2.50503 2.51500 2.51973 2.52124 2.52713 2.53089 2.53699 2.54659 2.54957 2.56697 2.56859 2.57332 2.58099 2.58393 2.60682 2.61311 2.61961 2.63261 2.65462 2.65497 2.66026 2.67427 2.68937 2.69721 2.70542 2.71334 2.71831 2.72361 2.73142 2.73973 2.75134 2.75941 2.76003 2.76250 2.77300 2.77864 2.78687 2.79267 2.80119 2.80553 2.81157 2.83199 2.84004 2.84722 2.85683 2.85801 2.87097 2.89237 2.89593 2.90018 2.91826 2.92371 2.95135 2.96257 2.97895 3.01937 3.03489 3.04215 3.04986 3.06386 3.06883 3.08047 3.09675 3.11526 3.11928 3.13931 3.14994 3.16443 3.19300 3.19901 3.23020 3.24397 3.25686 3.27297 3.28000 3.33593 3.36018 3.40697 3.41154 3.43815 3.46236 3.47033 3.51270 3.54446 3.55536 3.57697 3.60198 3.64093 3.70700 3.71464 3.76530 3.76717 3.77006 3.78527 3.79183 3.79486 3.80927 3.82266 3.84112 3.86171 3.86386 3.90895 3.97033 3.99449 4.01712 4.02745 4.02751 4.04197 4.07181 4.14257 4.17085 4.17719 4.21688 4.26795 4.27919 4.42763 4.44018 4.49161 4.83594 4.86053 4.95477 5.00935 5.16034 5.23772 5.39482 5.45899 5.79544 5.85755 8.06661 17.38105 17.46111 17.60009 23.63670 23.66301 23.70471 23.81467 23.89852 23.91001 23.94923 23.96436 23.96575 23.96984 23.97406 23.98183 23.99849 24.07013 24.09106 24.10445 24.14654 24.19872 35.55428 35.70461 49.94642 49.96107 189.25336 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 37 38 39 40 41 42 43 44 45 S O O N N C C C 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 H H H H H H H H -0.605867 0.211646 -0.170304 0.360201 -0.154437 0.600872 0.164755 -0.570046 -0.581613 -0.577100 -0.173400 -0.043432 -0.600654 -0.451519 0.457458 -0.221670 -0.670275 -0.245255 0.742958 -0.392936 -0.125286 0.092773 -0.213977 0.139213 0.137857 0.140072 0.147505 0.138833 0.137781 0.137393 0.148370 0.149790 0.133984 0.114249 0.127056 0.124441 0.186695 0.175530 0.153917 0.136589 0.136343 0.136647 0.150042 0.158024 0.156776 -0.00000 -1.0553 -2.3328 -0.5769 2.6246 -128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647 11.3274 -11.1403 -0.1871 -7.5800 -0.2903 2.0647 -50.0561 -33.2604 25.0593 -44.7785 28.5593 18.0899 -4.9451 0.9178 -15.6010 -5.9665 -11001.7162 -1937.2678 -1239.0830 -253.1728 -164.8912 65.9094 26.6061 2.7711 -12.7813 -2246.0161 -2070.4998 -551.5566 16.5638 16.2129 -25.6991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Wavefunction pyributicarb CONF68 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.634738 RMSD=6.751e-09 Dipole=-0.7176418,0.7295869,-0.1376028 Quadrupole=-1.5531239,2.098333,-0.5452091,9.7385385,1.6363926,-1.6915807 PG=C01 [X(C18H22N2O2S1)] 0 2.186183804 -1.3786146182 -0.5013318154 0 0.0698998176 0.0200562911 0.3477100557 0 1.1966607687 5.6767936298 0.3482359303 0 1.5376403362 1.2037478977 -0.8534721985 0 1.3072443229 3.4461478071 -0.2406655246 0 -2.4814208314 -4.2065623641 -0.2827329913 0 -1.768216613 -3.1663118045 0.5952871242 0 -3.9632640431 -4.3118797317 0.1434112036 0 -1.7927472617 -5.5787078814 -0.1006211533 0 -2.4346354141 -3.8405150841 -1.776821401 0 -1.1393907843 -2.0408646422 0.0603288163 0 -1.7205312525 -3.3362118555 1.988907692 0 -0.4850383725 -1.1414193982 0.893757487 0 -1.0698674014 -2.4228475007 2.8106501669 0 -0.4375338559 -1.3056184431 2.2657506045 0 1.2390119734 -0.0231058082 -0.3427272869 0 0.6924093954 2.3490993972 -0.6952372416 0 2.8457455163 1.4095828738 -1.4915438718 0 -0.6512237328 2.322494807 -1.0489312869 0 -1.3855898676 3.4997310315 -0.8902270956 0 0.5965878424 4.5567500628 -0.1078023433 0 -0.7699086181 4.6434787656 -0.4125858709 0 2.590385134 5.5993887592 0.6772215324 0 -4.4828725848 -5.0503598462 -0.474825793 0 -4.0653027142 -4.6195910996 1.1864369556 0 -4.4701111117 -3.3500400676 0.0261029801 0 -0.7401259646 -5.5244964676 -0.3903838372 0 -1.8380246773 -5.919705622 0.9361023631 0 -2.2827887511 -6.3335229852 -0.7233675024 0 -2.9300016962 -2.885854598 -1.9754651995 0 -1.4078039848 -3.7817767631 -2.147373972 0 -2.9525212872 -4.6078368905 -2.3582844107 0 -1.1229041022 -1.8490729675 -1.0026843041 0 -2.1969039758 -4.1968475936 2.4428151631 0 -1.0494964379 -2.5809046013 3.8829239837 0 0.0831342991 -0.5815796342 2.879146934 0 2.9641082127 0.7059579608 -2.3158405899 0 3.6533162766 1.2468071713 -0.7759873502 0 2.8860701102 2.431530949 -1.8583855781 0 -1.1060692485 1.4173375192 -1.422122973 0 -2.4374639775 3.5178550222 -1.1512994673 0 -1.2943141605 5.5794845441 -0.2769781305 0 3.1850073055 5.3359355511 -0.2005115234 0 2.766617894 4.8575212234 1.4591822029 0 2.8552207091 6.5947227569 1.0293857234 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1862,-1.3786,-.5013;.0699,.0201,.3477;1.1967,5.6768,.3482;1.5376,1.2037,-.8535;1.3072,3.4461,-.2407;-2.4814,-4.2066,-.2827;-1.7682,-3.1663,.5953;-3.9633,-4.3119,.1434;-1.7927,-5.5787,-.1006;-2.4346,-3.8405,-1.7768;-1.1394,-2.0409,.0603;-1.7205,-3.3362,1.9889;-.485,-1.1414,.8938;-1.0699,-2.4228,2.8106;-.4375,-1.3056,2.2658;1.239,-.0231,-.3427;.6924,2.3491,-.6952;2.8457,1.4096,-1.4915;-.6512,2.3225,-1.0489;-1.3856,3.4997,-.8902;.5966,4.5568,-.1078;-.7699,4.6435,-.4126;2.5904,5.5994,.6772;-4.4829,-5.0504,-.4748;-4.0653,-4.6196,1.1864;-4.4701,-3.35,.0261;-.7401,-5.5245,-.3904;-1.838,-5.9197,.9361;-2.2828,-6.3335,-.7234;-2.93,-2.8859,-1.9755;-1.4078,-3.7818,-2.1474;-2.9525,-4.6078,-2.3583;-1.1229,-1.8491,-1.0027;-2.1969,-4.1968,2.4428;-1.0495,-2.5809,3.8829;.0831,-.5816,2.8791;2.9641,.706,-2.3158;3.6533,1.2468,-.776;2.8861,2.4315,-1.8584;-1.1061,1.4173,-1.4221;-2.4375,3.5179,-1.1513;-1.2943,5.5795,-.277;3.185,5.3359,-.2005;2.7666,4.8575,1.4592;2.8552,6.5947,1.0294; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussia #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 pyributicarb CONF68 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 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 1 1 13.6000000 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 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 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 669 A 646 A 646 1018 669 88 88 2031.8136645407 45 45 45 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 -0.0471199930 0.000000 2.675035 0.000000 7.174936 5.767865 0.000000 2.685742 2.235671 4.644191 0.000000 4.911091 3.689893 2.309722 2.336016 0.000000 5.461832 4.977047 10.564428 6.763879 8.539305 0.000000 4.476127 3.686856 9.330169 5.667893 7.340429 1.536783 0.000000 6.843643 5.922315 11.244571 7.853399 9.386840 1.545493 2.516893 0.000000 5.799418 5.917484 11.654370 7.593416 9.543457 1.546033 2.510885 2.524985 0.000000 5.388859 5.068564 10.405832 6.486612 8.334080 1.538987 2.554518 2.499237 2.498596 0.000000 3.437075 2.406734 8.068598 4.304537 6.015308 2.570794 1.395791 3.624731 3.601266 2.879500 0.000000 5.029503 4.142911 9.614368 6.269453 7.754923 2.548885 1.404748 3.063925 3.065964 3.865874 2.394800 0.000000 3.022906 1.398267 7.043702 3.555819 5.054203 3.842496 2.415744 4.765804 4.731640 4.268259 1.389886 2.746436 0.000000 4.760411 3.651427 8.763836 5.777290 7.028961 3.839680 2.438906 4.365129 4.354022 4.991720 2.777591 1.390273 2.378773 0.000000 3.813918 2.386165 7.423041 4.464055 5.648509 4.368949 2.832551 5.096342 5.069084 5.172669 2.428389 2.417857 1.382600 1.394619 0.000000 1.661233 1.358451 5.741783 1.362061 3.471425 5.598797 4.450061 6.759703 6.333632 5.488618 3.144933 5.017179 2.398306 4.586227 3.355563 0.000000 4.020549 2.626728 3.523727 1.432230 1.337226 7.295208 6.175750 8.169900 8.329448 7.018516 4.816446 6.734217 4.011859 6.178053 4.837477 2.459755 0.000000 3.031433 3.608179 4.930858 1.469912 2.842407 7.834604 6.825124 9.042722 8.502146 7.451667 5.495017 7.448959 4.826116 6.966234 5.680625 2.440076 2.480656 0.000000 4.695632 2.787804 4.076527 2.465953 2.398226 6.823875 5.837647 7.510407 8.039364 6.457017 4.528540 6.510979 3.974967 6.131061 4.918941 3.094117 1.389661 3.641168 0.000000 6.058635 3.969770 3.597417 3.717279 2.770588 7.807487 6.840269 8.290602 9.121804 7.467647 5.626933 7.425074 5.053105 6.990931 5.826696 4.427039 2.383287 4.757573 1.396555 0.000000 6.157129 4.589824 1.350021 3.561492 1.325188 9.289800 8.107547 9.975367 10.413284 9.082291 6.824252 8.489057 5.885760 7.746562 6.408629 4.630656 2.286478 4.108298 2.726656 2.378761 0.000000 6.709096 4.760185 2.348188 4.165443 2.403689 9.014952 7.937585 9.523922 10.277968 8.752748 6.711230 8.387271 5.937401 7.772528 6.532665 5.081108 2.735405 4.969425 2.409562 1.383967 1.402757 0.000000 7.088364 6.131099 1.434117 4.772102 2.669347 11.081580 9.789874 11.894054 12.031905 10.972007 8.524392 10.007471 7.412396 9.072224 7.705248 5.871878 4.006287 4.724746 4.921957 4.761705 2.382978 3.659647 0.000000 7.613063 6.863922 12.165786 8.689293 10.284499 2.180528 3.473346 1.094332 2.766940 2.711861 4.530157 4.079070 5.756346 5.417267 6.156185 7.617788 9.032393 9.822078 8.328872 9.103284 10.873462 10.380775 12.836484 0.000000 7.241103 6.271339 11.593377 8.334595 9.795766 2.199485 2.781741 1.092246 2.782253 3.470870 4.059422 2.790873 5.000163 4.054181 5.030710 7.183438 8.645182 9.554324 8.052662 8.798681 10.373693 9.960972 12.205942 1.766273 0.000000 6.962109 5.663275 10.663011 7.589711 8.923966 2.187213 2.767302 1.093522 3.485871 2.763017 3.578940 3.378311 4.638064 4.491664 5.045529 6.618052 7.723480 8.858839 6.922229 7.567912 9.391842 8.819313 11.417830 1.772619 1.766920 0.000000 5.075819 5.651813 11.391471 7.118423 9.202532 2.186469 2.754914 3.484824 1.093121 2.762130 3.535286 3.377989 4.574435 4.469404 4.994551 5.846756 8.008658 7.883685 7.875078 9.061079 10.173406 10.168043 11.660742 3.773604 3.789725 4.337570 0.000000 6.235542 6.266351 12.001404 8.083395 9.949709 2.198722 2.775285 2.780307 1.092303 3.469717 4.037385 2.792247 4.966325 4.041288 5.001914 6.772994 8.799858 9.030484 8.560533 9.605517 10.806165 10.702369 12.343718 3.121170 2.591087 3.789348 1.766674 0.000000 6.676236 6.859324 12.550004 8.451216 10.428964 2.181187 3.469130 2.768094 1.094395 2.710703 4.510926 4.081231 5.727560 5.408682 6.133483 7.236666 9.178264 9.319208 8.814456 9.875510 11.281302 11.085123 12.965487 2.559033 3.124463 3.774554 1.773474 1.767173 0.000000 5.533552 4.779212 9.785084 6.159833 7.813964 2.193362 2.834990 2.755144 3.472729 1.093720 2.839851 4.169160 4.153714 5.155713 5.166958 5.314305 6.493504 7.214168 5.760052 6.658728 8.444961 7.987456 10.464739 3.057517 3.780526 2.567816 3.777628 4.344409 3.724654 0.000000 4.626164 4.781526 10.123036 5.933404 7.952982 2.193167 2.833881 3.472619 2.750698 1.093226 2.824318 4.171948 4.131763 5.151980 5.152519 4.938622 6.641328 6.743368 6.248289 7.389267 8.815241 8.625621 10.581594 3.723274 4.344943 3.779963 2.563178 3.776726 3.050377 1.774631 0.000000 6.346845 6.154253 11.415542 7.496701 9.353961 2.165842 3.493445 2.714346 2.717482 1.093201 3.965662 4.693923 5.355399 5.919159 6.213816 6.530787 8.028089 8.401219 7.418886 8.387081 10.082187 9.702391 12.005231 2.466823 3.715302 3.093612 3.099611 3.717000 2.469714 1.764166 1.764372 0.000000 3.379756 2.596149 7.990246 4.052219 5.875854 2.814543 2.169115 3.930216 3.895200 2.507144 1.080302 3.393871 2.122295 3.856624 3.383451 3.057507 4.584162 5.158294 4.198404 5.356431 6.692685 6.528863 8.490594 4.670788 4.596274 3.809869 3.745687 4.565122 4.640436 2.299309 2.264250 3.577140 0.000000 5.985140 5.225911 10.648584 7.347024 8.825843 2.740375 2.158503 2.901813 2.922661 4.241323 3.382726 1.083354 3.829583 2.133680 3.389091 6.081520 7.813125 8.505266 7.555346 8.426430 9.535970 9.398989 11.045438 3.803520 2.290876 3.424186 3.451358 2.316726 3.820664 4.666619 4.675981 4.877543 4.305460 0.000000 5.580038 4.529435 9.258986 6.591686 7.673564 4.695303 3.415819 5.046808 5.040623 5.961371 3.861600 2.146643 3.365390 1.084052 2.148512 5.443871 6.949729 7.744792 6.965999 7.737575 8.341559 8.409595 9.510124 6.072583 4.530163 5.212220 5.198231 4.522513 6.068037 6.160359 6.159137 6.832470 4.940661 2.449843 0.000000 4.060261 2.601983 6.841980 4.385821 5.239682 5.451140 3.914634 6.145952 6.113039 6.215936 3.401443 3.410826 2.139629 2.173562 1.082397 3.468201 4.662222 5.540730 4.939912 5.746514 5.965562 6.234134 7.024183 7.215785 6.031611 6.044525 5.983311 5.996821 7.187528 6.160838 6.142481 7.270257 4.257896 4.296408 2.507533 0.000000 2.871071 3.992669 5.910193 2.102648 3.815782 7.610530 6.772299 8.900287 8.187301 7.078657 5.479956 7.537628 5.060725 7.234866 6.050503 2.720417 3.238346 1.090212 4.157989 5.362594 5.030824 5.750594 5.748370 9.590727 9.488943 8.786549 7.499820 8.805398 8.923015 6.910680 6.267516 7.952655 4.995621 8.562614 8.083141 6.078294 0.000000 3.020058 3.950758 5.188816 2.117532 3.260019 8.222988 7.123835 9.473995 8.758047 7.996604 5.871818 7.584652 5.061388 6.974152 5.701061 2.762111 3.160465 1.091186 4.445297 5.520805 4.554754 5.588771 4.710266 10.292841 9.891553 9.368267 8.080939 9.189395 9.628163 7.864968 7.265143 8.967587 5.696327 8.615053 7.646782 5.426712 1.771630 0.000000 4.104710 4.314265 4.272588 2.082202 2.477732 8.680837 7.682365 9.818053 9.441663 8.225273 6.315704 8.324019 5.630687 7.811167 6.482371 3.321937 2.484322 1.086544 3.630365 4.508377 3.580898 4.511012 4.068422 10.592178 10.359095 9.544174 8.865816 9.993467 10.238727 7.881306 7.558178 9.159244 5.926860 9.395337 8.577635 6.275309 1.786885 1.778714 0.000000 4.416349 2.543149 5.155551 2.712597 3.366897 5.900682 5.051557 6.590781 7.152800 5.434695 3.762703 5.882935 3.506596 5.715304 4.632693 2.956244 2.151992 3.952432 1.079568 2.167350 3.805574 3.397081 5.963269 7.357396 7.211529 6.011824 7.027621 7.741394 7.870754 4.706419 5.258120 6.370911 3.293273 6.902662 6.643242 4.889867 4.227427 4.806071 4.141991 0.000000 6.765796 4.557247 4.485140 4.609257 3.854509 7.773221 6.940932 8.081404 9.179708 7.384910 5.835444 7.573185 5.450052 7.270441 6.240340 5.168043 3.371956 5.698498 2.151748 1.083940 3.372486 2.143238 5.740691 8.834909 8.621653 7.258506 9.231688 9.684220 9.861881 6.475287 7.438884 8.230976 5.527574 8.514233 8.028993 6.277203 6.199992 6.511230 5.479059 2.501626 0.000000 7.783273 5.758347 2.570081 5.243985 3.364603 9.857787 8.801953 10.253736 11.170712 9.606574 7.629384 9.208992 6.869942 8.580276 7.389464 6.149072 3.815416 6.000279 3.408439 2.170203 2.156413 1.081433 4.000223 11.099533 10.669635 9.482297 11.118380 11.575775 11.962278 8.787622 9.546961 10.529150 7.465889 10.187670 9.162787 7.058130 6.785454 6.595464 5.466816 4.320910 2.514268 0.000000 6.795096 6.185710 2.090653 4.496126 2.664377 11.098398 9.871977 12.012344 11.996560 10.875311 8.554860 10.201177 7.524811 9.347180 7.957103 5.703196 3.921605 4.147060 4.951496 4.973702 2.704744 4.020676 1.092428 12.913046 12.393673 11.580085 11.549533 12.377892 12.897536 10.399117 10.393116 11.882923 8.415814 11.261709 9.863155 7.356827 5.095106 4.155894 3.357600 5.938104 5.985115 4.486589 0.000000 6.562767 5.648781 2.090496 4.495422 2.647872 10.617617 9.257048 11.449912 11.495028 10.638637 8.049933 9.356943 6.846916 8.339596 6.992956 5.422267 3.903338 4.538868 4.939497 4.960257 2.693499 4.007038 1.092194 12.428258 11.686111 11.035761 11.113255 11.731367 12.469944 10.208239 10.250391 11.699342 8.134345 10.372352 8.704449 6.229061 5.614737 4.338142 4.111685 5.927435 5.974260 4.475115 1.777221 0.000000 8.146460 7.172791 2.014294 5.860357 3.731325 12.118959 10.809367 12.893047 13.079485 12.031274 9.563962 10.976413 8.427551 9.994788 8.647903 6.949135 5.067287 5.765488 5.904785 5.590023 3.247761 4.362132 1.088507 13.846235 13.178738 12.392150 12.720760 13.365858 14.021798 11.505619 11.659199 13.065356 9.552616 11.999156 10.372157 7.912357 6.773474 5.700573 5.066788 6.964699 6.498847 4.467207 1.790517 1.791771 0.000000 C18H22N2O2S 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 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3532,2.7004,-.2004;-.105,.1274,.3699;-5.764,-.9731,.5508;-1.8152,1.1725,-.6205;-3.7721,.0411,-.0309;4.7271,-.5444,-.6153;3.5457,-.3876,.355;5.4014,-1.9165,-.389;5.7505,.584,-.3516;4.2886,-.4602,-2.0881;2.2393,-.1707,-.0861;3.7618,-.447,1.7417;1.2078,-.0094,.8314;2.7181,-.2929,2.6472;1.4175,-.0685,2.1968;-.5396,1.3,-.1605;-2.5515,-.0549,-.5687;-2.5294,2.3726,-1.0793;-2.0445,-1.2361,-1.0967;-2.8517,-2.3738,-1.0297;-4.5278,-1.0466,.0133;-4.1145,-2.2975,-.4686;-6.1948,.2964,1.0603;6.2454,-2.0406,-1.0745;5.7818,-2.0193,.6298;4.6936,-2.7308,-.5667;5.2913,1.5648,-.4997;6.1402,.5466,.6682;6.5983,.4937,-1.0378;3.5786,-1.2515,-2.345;3.8304,.505,-2.3196;5.1606,-.5763,-2.7371;1.9971,-.1003,-1.1365;4.7616,-.6141,2.124;2.9158,-.3433,3.7119;.5862,.0626,2.8775;-1.9673,2.8458,-1.8847;-2.641,3.0896,-.2644;-3.511,2.068,-1.4319;-1.057,-1.2673,-1.5317;-2.49,-3.3151,-1.4272;-4.778,-3.1486,-.3981;-6.2211,1.0472,.2672;-5.5306,.6443,1.8545;-7.196,.1216,1.4499; 0.4878062 0.1097756 0.1039726 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= 646 RedAO= T EigKep= 1.29D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 4.65D-07 NBFU= 644 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= 657 657 657 657 657 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.63473799431 -1357.63473799 1 1.352896556923e+03 -7.243351130435e+03 2.501053290970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323712837 LenY= 11323264607 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 3.6187 342.62 0.0035 0.000 87 89 -0.13407 88 89 0.63815 88 90 -0.18290 88 93 0.12715 88 94 0.13164 -1357.50175186 2 Singlet-A 4.2826 289.51 0.3328 0.000 87 89 0.67106 88 89 0.15368 3 Singlet-A 4.5119 274.80 0.0010 0.000 87 89 -0.11539 88 89 0.23263 88 90 0.59313 88 93 -0.16694 88 94 -0.19531 4 Singlet-A 4.6859 264.59 0.0117 0.000 86 89 0.68060 5 Singlet-A 4.7710 259.87 0.0045 0.000 88 92 0.69250 6 Singlet-A 4.7939 258.63 0.0100 0.000 88 91 0.67757 7 Singlet-A 4.8887 253.61 0.0092 0.000 85 89 0.54620 87 90 -0.35846 88 94 -0.10028 8 Singlet-A 4.9673 249.60 0.0724 0.000 85 89 0.40556 87 90 0.51952 88 90 0.12146 9 Singlet-A 4.9846 248.73 0.0002 0.000 87 90 -0.22479 88 90 0.28094 88 93 0.42475 88 94 0.39587 10 Singlet-A 5.1070 242.77 0.0003 0.000 84 89 -0.42542 85 92 0.13220 86 90 -0.11687 86 91 -0.18289 87 92 0.44175 PT16903.300S Thu Jun 1 11:19:17 2023 -88.79877 -19.18286 -19.16792 -14.37336 -14.32325 -10.31558 -10.27939 -10.26522 -10.24013 -10.22736 -10.20543 -10.20428 -10.19518 -10.18968 -10.18900 -10.18803 -10.18096 -10.17800 -10.17748 -10.17515 -10.16205 -10.16148 -10.16016 -7.88675 -5.85072 -5.84573 -5.84136 -1.11195 -1.09118 -0.99621 -0.94163 -0.87071 -0.82453 -0.82181 -0.79164 -0.77056 -0.75022 -0.74018 -0.72566 -0.70215 -0.69116 -0.68963 -0.66298 -0.63291 -0.62933 -0.62792 -0.58412 -0.57356 -0.53649 -0.53430 -0.51796 -0.51306 -0.50308 -0.49163 -0.48542 -0.47997 -0.46538 -0.46383 -0.45454 -0.44526 -0.44364 -0.43852 -0.43139 -0.42386 -0.41467 -0.41151 -0.40630 -0.40104 -0.40081 -0.38824 -0.38281 -0.37983 -0.37211 -0.37085 -0.36236 -0.35402 -0.34833 -0.33651 -0.33216 -0.32750 -0.31025 -0.29623 -0.29326 -0.26325 -0.25274 -0.24584 -0.22894 -0.21864 -0.05138 -0.02624 -0.01658 -0.01616 -0.00570 -0.00483 0.00210 0.00874 0.01490 0.01766 0.02463 0.02625 0.03011 0.03160 0.03592 0.03980 0.04013 0.04875 0.05154 0.05453 0.05758 0.05963 0.06177 0.06607 0.06859 0.07128 0.07350 0.07673 0.08245 0.08538 0.08765 0.09226 0.09394 0.10134 0.10375 0.10466 0.10769 0.11090 0.11560 0.11794 0.11880 0.12111 0.12646 0.12947 0.13140 0.13430 0.13716 0.14022 0.14208 0.14441 0.14653 0.14914 0.14997 0.15322 0.15768 0.16117 0.16318 0.16557 0.17020 0.17125 0.17250 0.17541 0.18190 0.18377 0.18498 0.18857 0.18908 0.18942 0.19144 0.19382 0.19709 0.19944 0.20290 0.20664 0.20945 0.21055 0.21617 0.21693 0.21940 0.22346 0.22543 0.23079 0.23169 0.23423 0.23576 0.23882 0.24021 0.24557 0.24943 0.25020 0.25195 0.25519 0.25825 0.25938 0.26213 0.26400 0.26523 0.26906 0.27076 0.27160 0.27625 0.28005 0.28519 0.28622 0.29206 0.29353 0.29518 0.29807 0.30420 0.30666 0.31205 0.31332 0.31785 0.32070 0.32547 0.32831 0.33374 0.34026 0.34200 0.34547 0.35036 0.35551 0.35985 0.36417 0.36519 0.37059 0.37724 0.38484 0.38670 0.39470 0.39657 0.39772 0.40974 0.41291 0.41797 0.42184 0.42951 0.43450 0.43887 0.44654 0.45278 0.45692 0.47293 0.47342 0.47501 0.48567 0.48702 0.49294 0.50544 0.51331 0.52201 0.52534 0.52924 0.53422 0.54133 0.54508 0.54655 0.54893 0.56009 0.56959 0.57133 0.57383 0.58195 0.59121 0.59635 0.59998 0.60456 0.60725 0.60939 0.61758 0.62173 0.62720 0.63097 0.63738 0.64122 0.64481 0.64713 0.65438 0.65585 0.65902 0.66596 0.66913 0.67240 0.67703 0.68597 0.69003 0.69545 0.70320 0.70535 0.71086 0.71574 0.71762 0.72404 0.72574 0.73207 0.73386 0.73652 0.74124 0.74276 0.75060 0.75577 0.76230 0.76538 0.77024 0.77704 0.78423 0.78895 0.79012 0.79423 0.80772 0.81300 0.82352 0.82404 0.83532 0.83906 0.84525 0.85197 0.86026 0.86505 0.87058 0.88452 0.89222 0.89602 0.90531 0.90815 0.92651 0.93096 0.93994 0.94127 0.94455 0.95257 0.96111 0.97292 0.97522 0.98417 0.99625 1.00182 1.01331 1.01484 1.02580 1.02865 1.03933 1.04516 1.05218 1.05511 1.06549 1.06704 1.08680 1.08909 1.10544 1.11362 1.12247 1.12555 1.13283 1.13954 1.15155 1.15493 1.16388 1.17007 1.17976 1.18271 1.21264 1.22720 1.23386 1.23854 1.24528 1.25971 1.28187 1.29746 1.31399 1.32141 1.34615 1.34909 1.37300 1.40116 1.40600 1.41738 1.42959 1.43688 1.43908 1.44346 1.45145 1.45821 1.46769 1.47247 1.47642 1.48832 1.49235 1.50328 1.50452 1.51365 1.52054 1.52431 1.52743 1.53584 1.53946 1.54365 1.55778 1.56258 1.56438 1.56972 1.58082 1.58418 1.58885 1.59466 1.60048 1.60968 1.61810 1.63155 1.63941 1.64364 1.64958 1.65222 1.65690 1.65853 1.67015 1.67349 1.67595 1.69333 1.69481 1.69825 1.70296 1.71116 1.71419 1.73659 1.73953 1.75146 1.75337 1.75812 1.76018 1.76866 1.77757 1.77942 1.79296 1.79507 1.81631 1.82348 1.82498 1.83804 1.84172 1.85394 1.86659 1.88412 1.89156 1.89563 1.91073 1.92086 1.92464 1.92842 1.94562 1.94782 1.95414 1.95677 1.96163 1.98018 1.98970 1.99341 1.99587 2.00847 2.01511 2.02058 2.03826 2.05178 2.05692 2.06691 2.08101 2.08615 2.08818 2.09030 2.10105 2.10996 2.12145 2.13106 2.14515 2.15634 2.16880 2.18166 2.19381 2.20753 2.21016 2.22959 2.23628 2.24450 2.25867 2.28183 2.30151 2.30414 2.32434 2.34452 2.37141 2.40080 2.40440 2.41884 2.43036 2.43572 2.44249 2.45353 2.46421 2.48187 2.49119 2.50313 2.50503 2.51500 2.51973 2.52124 2.52713 2.53089 2.53699 2.54659 2.54957 2.56697 2.56859 2.57332 2.58099 2.58393 2.60682 2.61311 2.61961 2.63261 2.65462 2.65497 2.66026 2.67427 2.68937 2.69721 2.70542 2.71334 2.71831 2.72361 2.73142 2.73973 2.75134 2.75941 2.76003 2.76250 2.77300 2.77864 2.78687 2.79267 2.80119 2.80553 2.81157 2.83199 2.84004 2.84722 2.85683 2.85801 2.87097 2.89237 2.89593 2.90018 2.91826 2.92371 2.95135 2.96257 2.97895 3.01937 3.03489 3.04215 3.04986 3.06386 3.06883 3.08047 3.09675 3.11526 3.11928 3.13931 3.14994 3.16443 3.19300 3.19901 3.23020 3.24397 3.25686 3.27297 3.28000 3.33593 3.36018 3.40697 3.41154 3.43815 3.46236 3.47033 3.51270 3.54446 3.55536 3.57697 3.60198 3.64093 3.70700 3.71464 3.76530 3.76717 3.77006 3.78527 3.79183 3.79486 3.80927 3.82266 3.84112 3.86171 3.86386 3.90895 3.97033 3.99449 4.01712 4.02745 4.02751 4.04197 4.07181 4.14257 4.17085 4.17719 4.21688 4.26795 4.27919 4.42763 4.44018 4.49161 4.83594 4.86053 4.95477 5.00935 5.16034 5.23772 5.39482 5.45899 5.79544 5.85755 8.06661 17.38105 17.46111 17.60009 23.63670 23.66301 23.70471 23.81467 23.89852 23.91001 23.94923 23.96436 23.96575 23.96984 23.97406 23.98183 23.99849 24.07013 24.09106 24.10445 24.14654 24.19872 35.55428 35.70461 49.94642 49.96107 189.25336 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 37 38 39 40 41 42 43 44 45 S O O N N C C C 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 H H H H H H H H -0.605867 0.211646 -0.170304 0.360201 -0.154437 0.600872 0.164755 -0.570046 -0.581613 -0.577100 -0.173400 -0.043432 -0.600654 -0.451519 0.457458 -0.221670 -0.670275 -0.245255 0.742958 -0.392936 -0.125286 0.092773 -0.213977 0.139213 0.137857 0.140072 0.147505 0.138833 0.137781 0.137393 0.148370 0.149790 0.133984 0.114249 0.127056 0.124441 0.186695 0.175530 0.153917 0.136589 0.136343 0.136647 0.150042 0.158024 0.156776 -0.00000 -1.0553 -2.3328 -0.5769 2.6246 -128.2095 -150.6773 -139.7240 -7.5800 -0.2903 2.0647 11.3274 -11.1403 -0.1871 -7.5800 -0.2903 2.0647 -50.0561 -33.2604 25.0593 -44.7785 28.5593 18.0899 -4.9451 0.9178 -15.6010 -5.9665 -11001.7162 -1937.2678 -1239.0830 -253.1728 -164.8912 65.9094 26.6061 2.7711 -12.7813 -2246.0161 -2070.4998 -551.5566 16.5638 16.2129 -25.6991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Electronic spectrum pyributicarb CONF68 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.634738 RMSD=6.922e-09 PG=C01 [X(C18H22N2O2S1)] 0 2.186183804 -1.3786146182 -0.5013318154 0 0.0698998176 0.0200562911 0.3477100557 0 1.1966607687 5.6767936298 0.3482359303 0 1.5376403362 1.2037478977 -0.8534721985 0 1.3072443229 3.4461478071 -0.2406655246 0 -2.4814208314 -4.2065623641 -0.2827329913 0 -1.768216613 -3.1663118045 0.5952871242 0 -3.9632640431 -4.3118797317 0.1434112036 0 -1.7927472617 -5.5787078814 -0.1006211533 0 -2.4346354141 -3.8405150841 -1.776821401 0 -1.1393907843 -2.0408646422 0.0603288163 0 -1.7205312525 -3.3362118555 1.988907692 0 -0.4850383725 -1.1414193982 0.893757487 0 -1.0698674014 -2.4228475007 2.8106501669 0 -0.4375338559 -1.3056184431 2.2657506045 0 1.2390119734 -0.0231058082 -0.3427272869 0 0.6924093954 2.3490993972 -0.6952372416 0 2.8457455163 1.4095828738 -1.4915438718 0 -0.6512237328 2.322494807 -1.0489312869 0 -1.3855898676 3.4997310315 -0.8902270956 0 0.5965878424 4.5567500628 -0.1078023433 0 -0.7699086181 4.6434787656 -0.4125858709 0 2.590385134 5.5993887592 0.6772215324 0 -4.4828725848 -5.0503598462 -0.474825793 0 -4.0653027142 -4.6195910996 1.1864369556 0 -4.4701111117 -3.3500400676 0.0261029801 0 -0.7401259646 -5.5244964676 -0.3903838372 0 -1.8380246773 -5.919705622 0.9361023631 0 -2.2827887511 -6.3335229852 -0.7233675024 0 -2.9300016962 -2.885854598 -1.9754651995 0 -1.4078039848 -3.7817767631 -2.147373972 0 -2.9525212872 -4.6078368905 -2.3582844107 0 -1.1229041022 -1.8490729675 -1.0026843041 0 -2.1969039758 -4.1968475936 2.4428151631 0 -1.0494964379 -2.5809046013 3.8829239837 0 0.0831342991 -0.5815796342 2.879146934 0 2.9641082127 0.7059579608 -2.3158405899 0 3.6533162766 1.2468071713 -0.7759873502 0 2.8860701102 2.431530949 -1.8583855781 0 -1.1060692485 1.4173375192 -1.422122973 0 -2.4374639775 3.5178550222 -1.1512994673 0 -1.2943141605 5.5794845441 -0.2769781305 0 3.1850073055 5.3359355511 -0.2005115234 0 2.766617894 4.8575212234 1.4591822029 0 2.8552207091 6.5947227569 1.0293857234 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H22N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1862,-1.3786,-.5013;.0699,.0201,.3477;1.1967,5.6768,.3482;1.5376,1.2037,-.8535;1.3072,3.4461,-.2407;-2.4814,-4.2066,-.2827;-1.7682,-3.1663,.5953;-3.9633,-4.3119,.1434;-1.7927,-5.5787,-.1006;-2.4346,-3.8405,-1.7768;-1.1394,-2.0409,.0603;-1.7205,-3.3362,1.9889;-.485,-1.1414,.8938;-1.0699,-2.4228,2.8106;-.4375,-1.3056,2.2658;1.239,-.0231,-.3427;.6924,2.3491,-.6952;2.8457,1.4096,-1.4915;-.6512,2.3225,-1.0489;-1.3856,3.4997,-.8902;.5966,4.5568,-.1078;-.7699,4.6435,-.4126;2.5904,5.5994,.6772;-4.4829,-5.0504,-.4748;-4.0653,-4.6196,1.1864;-4.4701,-3.35,.0261;-.7401,-5.5245,-.3904;-1.838,-5.9197,.9361;-2.2828,-6.3335,-.7234;-2.93,-2.8859,-1.9755;-1.4078,-3.7818,-2.1474;-2.9525,-4.6078,-2.3583;-1.1229,-1.8491,-1.0027;-2.1969,-4.1968,2.4428;-1.0495,-2.5809,3.8829;.0831,-.5816,2.8791;2.9641,.706,-2.3158;3.6533,1.2468,-.776;2.8861,2.4315,-1.8584;-1.1061,1.4173,-1.4221;-2.4375,3.5179,-1.1513;-1.2943,5.5795,-.277;3.185,5.3359,-.2005;2.7666,4.8575,1.4592;2.8552,6.5947,1.0294; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/pyributicarb/gaussia #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 pyributicarb CONF68 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 37 38 39 40 41 42 43 44 45 32 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 1 1 13.6000000 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 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 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 1241 A 1103 A 1103 1590 1241 88 88 2031.8136645407 45 45 45 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 -0.0471199930 0.000000 2.675035 0.000000 7.174936 5.767865 0.000000 2.685742 2.235671 4.644191 0.000000 4.911091 3.689893 2.309722 2.336016 0.000000 5.461832 4.977047 10.564428 6.763879 8.539305 0.000000 4.476127 3.686856 9.330169 5.667893 7.340429 1.536783 0.000000 6.843643 5.922315 11.244571 7.853399 9.386840 1.545493 2.516893 0.000000 5.799418 5.917484 11.654370 7.593416 9.543457 1.546033 2.510885 2.524985 0.000000 5.388859 5.068564 10.405832 6.486612 8.334080 1.538987 2.554518 2.499237 2.498596 0.000000 3.437075 2.406734 8.068598 4.304537 6.015308 2.570794 1.395791 3.624731 3.601266 2.879500 0.000000 5.029503 4.142911 9.614368 6.269453 7.754923 2.548885 1.404748 3.063925 3.065964 3.865874 2.394800 0.000000 3.022906 1.398267 7.043702 3.555819 5.054203 3.842496 2.415744 4.765804 4.731640 4.268259 1.389886 2.746436 0.000000 4.760411 3.651427 8.763836 5.777290 7.028961 3.839680 2.438906 4.365129 4.354022 4.991720 2.777591 1.390273 2.378773 0.000000 3.813918 2.386165 7.423041 4.464055 5.648509 4.368949 2.832551 5.096342 5.069084 5.172669 2.428389 2.417857 1.382600 1.394619 0.000000 1.661233 1.358451 5.741783 1.362061 3.471425 5.598797 4.450061 6.759703 6.333632 5.488618 3.144933 5.017179 2.398306 4.586227 3.355563 0.000000 4.020549 2.626728 3.523727 1.432230 1.337226 7.295208 6.175750 8.169900 8.329448 7.018516 4.816446 6.734217 4.011859 6.178053 4.837477 2.459755 0.000000 3.031433 3.608179 4.930858 1.469912 2.842407 7.834604 6.825124 9.042722 8.502146 7.451667 5.495017 7.448959 4.826116 6.966234 5.680625 2.440076 2.480656 0.000000 4.695632 2.787804 4.076527 2.465953 2.398226 6.823875 5.837647 7.510407 8.039364 6.457017 4.528540 6.510979 3.974967 6.131061 4.918941 3.094117 1.389661 3.641168 0.000000 6.058635 3.969770 3.597417 3.717279 2.770588 7.807487 6.840269 8.290602 9.121804 7.467647 5.626933 7.425074 5.053105 6.990931 5.826696 4.427039 2.383287 4.757573 1.396555 0.000000 6.157129 4.589824 1.350021 3.561492 1.325188 9.289800 8.107547 9.975367 10.413284 9.082291 6.824252 8.489057 5.885760 7.746562 6.408629 4.630656 2.286478 4.108298 2.726656 2.378761 0.000000 6.709096 4.760185 2.348188 4.165443 2.403689 9.014952 7.937585 9.523922 10.277968 8.752748 6.711230 8.387271 5.937401 7.772528 6.532665 5.081108 2.735405 4.969425 2.409562 1.383967 1.402757 0.000000 7.088364 6.131099 1.434117 4.772102 2.669347 11.081580 9.789874 11.894054 12.031905 10.972007 8.524392 10.007471 7.412396 9.072224 7.705248 5.871878 4.006287 4.724746 4.921957 4.761705 2.382978 3.659647 0.000000 7.613063 6.863922 12.165786 8.689293 10.284499 2.180528 3.473346 1.094332 2.766940 2.711861 4.530157 4.079070 5.756346 5.417267 6.156185 7.617788 9.032393 9.822078 8.328872 9.103284 10.873462 10.380775 12.836484 0.000000 7.241103 6.271339 11.593377 8.334595 9.795766 2.199485 2.781741 1.092246 2.782253 3.470870 4.059422 2.790873 5.000163 4.054181 5.030710 7.183438 8.645182 9.554324 8.052662 8.798681 10.373693 9.960972 12.205942 1.766273 0.000000 6.962109 5.663275 10.663011 7.589711 8.923966 2.187213 2.767302 1.093522 3.485871 2.763017 3.578940 3.378311 4.638064 4.491664 5.045529 6.618052 7.723480 8.858839 6.922229 7.567912 9.391842 8.819313 11.417830 1.772619 1.766920 0.000000 5.075819 5.651813 11.391471 7.118423 9.202532 2.186469 2.754914 3.484824 1.093121 2.762130 3.535286 3.377989 4.574435 4.469404 4.994551 5.846756 8.008658 7.883685 7.875078 9.061079 10.173406 10.168043 11.660742 3.773604 3.789725 4.337570 0.000000 6.235542 6.266351 12.001404 8.083395 9.949709 2.198722 2.775285 2.780307 1.092303 3.469717 4.037385 2.792247 4.966325 4.041288 5.001914 6.772994 8.799858 9.030484 8.560533 9.605517 10.806165 10.702369 12.343718 3.121170 2.591087 3.789348 1.766674 0.000000 6.676236 6.859324 12.550004 8.451216 10.428964 2.181187 3.469130 2.768094 1.094395 2.710703 4.510926 4.081231 5.727560 5.408682 6.133483 7.236666 9.178264 9.319208 8.814456 9.875510 11.281302 11.085123 12.965487 2.559033 3.124463 3.774554 1.773474 1.767173 0.000000 5.533552 4.779212 9.785084 6.159833 7.813964 2.193362 2.834990 2.755144 3.472729 1.093720 2.839851 4.169160 4.153714 5.155713 5.166958 5.314305 6.493504 7.214168 5.760052 6.658728 8.444961 7.987456 10.464739 3.057517 3.780526 2.567816 3.777628 4.344409 3.724654 0.000000 4.626164 4.781526 10.123036 5.933404 7.952982 2.193167 2.833881 3.472619 2.750698 1.093226 2.824318 4.171948 4.131763 5.151980 5.152519 4.938622 6.641328 6.743368 6.248289 7.389267 8.815241 8.625621 10.581594 3.723274 4.344943 3.779963 2.563178 3.776726 3.050377 1.774631 0.000000 6.346845 6.154253 11.415542 7.496701 9.353961 2.165842 3.493445 2.714346 2.717482 1.093201 3.965662 4.693923 5.355399 5.919159 6.213816 6.530787 8.028089 8.401219 7.418886 8.387081 10.082187 9.702391 12.005231 2.466823 3.715302 3.093612 3.099611 3.717000 2.469714 1.764166 1.764372 0.000000 3.379756 2.596149 7.990246 4.052219 5.875854 2.814543 2.169115 3.930216 3.895200 2.507144 1.080302 3.393871 2.122295 3.856624 3.383451 3.057507 4.584162 5.158294 4.198404 5.356431 6.692685 6.528863 8.490594 4.670788 4.596274 3.809869 3.745687 4.565122 4.640436 2.299309 2.264250 3.577140 0.000000 5.985140 5.225911 10.648584 7.347024 8.825843 2.740375 2.158503 2.901813 2.922661 4.241323 3.382726 1.083354 3.829583 2.133680 3.389091 6.081520 7.813125 8.505266 7.555346 8.426430 9.535970 9.398989 11.045438 3.803520 2.290876 3.424186 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11.999156 10.372157 7.912357 6.773474 5.700573 5.066788 6.964699 6.498847 4.467207 1.790517 1.791771 0.000000 C18H22N2O2S 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 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;5;2;3;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3532,2.7004,-.2004;-.105,.1274,.3699;-5.764,-.9731,.5508;-1.8152,1.1725,-.6205;-3.7721,.0411,-.0309;4.7271,-.5444,-.6153;3.5457,-.3876,.355;5.4014,-1.9165,-.389;5.7505,.584,-.3516;4.2886,-.4602,-2.0881;2.2393,-.1707,-.0861;3.7618,-.447,1.7417;1.2078,-.0094,.8314;2.7181,-.2929,2.6472;1.4175,-.0685,2.1968;-.5396,1.3,-.1605;-2.5515,-.0549,-.5687;-2.5294,2.3726,-1.0793;-2.0445,-1.2361,-1.0967;-2.8517,-2.3738,-1.0297;-4.5278,-1.0466,.0133;-4.1145,-2.2975,-.4686;-6.1948,.2964,1.0603;6.2454,-2.0406,-1.0745;5.7818,-2.0193,.6298;4.6936,-2.7308,-.5667;5.2913,1.5648,-.4997;6.1402,.5466,.6682;6.5983,.4937,-1.0378;3.5786,-1.2515,-2.345;3.8304,.505,-2.3196;5.1606,-.5763,-2.7371;1.9971,-.1003,-1.1365;4.7616,-.6141,2.124;2.9158,-.3433,3.7119;.5862,.0626,2.8775;-1.9673,2.8458,-1.8847;-2.641,3.0896,-.2644;-3.511,2.068,-1.4319;-1.057,-1.2673,-1.5317;-2.49,-3.3151,-1.4272;-4.778,-3.1486,-.3981;-6.2211,1.0472,.2672;-5.5306,.6443,1.8545;-7.196,.1216,1.4499; 0.4878062 0.1097756 0.1039726 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= 1103 RedAO= T EigKep= 1.63D-06 NBF= 1103 NBsUse= 1099 1.00D-06 EigRej= 8.89D-07 NBFU= 1099 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= 1202 1202 1202 1202 1202 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1357.64081827634 -1357.70790431044 -0.067086034100 -1357.70740373510 0.000500575338 -1357.70831164185 -0.000907906754 -1357.70833860878 -0.000026966931 -1357.70834938725 -0.000010778470 -1357.70835049627 -0.000001109012 -1357.70835056305 -0.000000066781 -1357.70835057380 -0.000000010756 -1357.70835057452 -0.000000000714 -1357.70835057468 -0.000000000160 -1357.70835057447 0.000000000204 -1357.70835057 12 1.352593090033e+03 -7.243433755575e+03 2.501365770419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321519241 LenY= 11319977919 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. 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2.37142 2.38590 2.38910 2.41367 2.42141 2.43235 2.44777 2.47742 2.48152 2.48512 2.50041 2.50758 2.51963 2.52208 2.52404 2.53519 2.55329 2.56239 2.56445 2.58142 2.59195 2.60890 2.61804 2.64038 2.64904 2.66640 2.67740 2.68906 2.70278 2.71331 2.72704 2.73601 2.75605 2.76270 2.76799 2.79034 2.79381 2.80510 2.80807 2.82022 2.82904 2.83206 2.83790 2.85187 2.85511 2.86253 2.86525 2.87401 2.87754 2.88542 2.89557 2.89826 2.90581 2.90660 2.90958 2.91441 2.92534 2.92738 2.93133 2.93615 2.93898 2.94326 2.95028 2.95718 2.96085 2.96755 2.97403 2.97862 2.98241 2.98726 2.99814 3.00202 3.01015 3.01161 3.02290 3.03089 3.04871 3.05589 3.05962 3.06249 3.07185 3.07749 3.08790 3.09956 3.10509 3.10856 3.10963 3.12579 3.12986 3.14143 3.14701 3.16086 3.16220 3.17126 3.17505 3.18103 3.19870 3.20734 3.21053 3.22104 3.23395 3.24407 3.25008 3.25492 3.26075 3.26493 3.26973 3.27152 3.27693 3.27970 3.28368 3.28747 3.29947 3.30233 3.30882 3.31440 3.31785 3.32291 3.32943 3.33574 3.34108 3.34630 3.35555 3.35966 3.36506 3.37640 3.38091 3.38970 3.39201 3.39971 3.41374 3.41498 3.43099 3.43948 3.44770 3.46237 3.46536 3.47417 3.47860 3.48254 3.49145 3.51220 3.51547 3.52724 3.52776 3.53342 3.54395 3.55167 3.55751 3.57080 3.57974 3.59194 3.60931 3.61528 3.62330 3.62528 3.63494 3.64394 3.66288 3.67295 3.67861 3.68422 3.69613 3.70512 3.71560 3.71968 3.73521 3.74312 3.74903 3.75876 3.77098 3.77917 3.78106 3.80134 3.80835 3.82108 3.83852 3.84452 3.85095 3.85649 3.86863 3.87504 3.88228 3.89338 3.90540 3.91418 3.92744 3.93564 3.94478 3.95459 3.95737 3.96392 3.97401 3.99824 4.02578 4.03141 4.04033 4.07126 4.09017 4.09071 4.09847 4.12178 4.13632 4.13889 4.15602 4.17099 4.18340 4.20541 4.20906 4.21646 4.22934 4.23733 4.24439 4.25008 4.26199 4.26720 4.27825 4.28832 4.29201 4.29377 4.29970 4.31289 4.31846 4.33042 4.33839 4.34864 4.35226 4.35788 4.36427 4.36460 4.36884 4.37207 4.37710 4.38773 4.39462 4.40497 4.41151 4.41307 4.41531 4.42393 4.43348 4.43667 4.44773 4.45206 4.46645 4.46997 4.47690 4.47817 4.48450 4.48990 4.49655 4.51138 4.52098 4.52987 4.53458 4.53616 4.55172 4.56266 4.56589 4.56968 4.57894 4.58819 4.60192 4.61270 4.61510 4.62477 4.63749 4.64624 4.64878 4.65849 4.67422 4.67634 4.69316 4.69587 4.71908 4.73873 4.75515 4.75820 4.76528 4.76902 4.78515 4.80450 4.82115 4.82693 4.83487 4.86057 4.86573 4.89733 4.91238 4.93102 4.95073 4.98384 4.98809 5.00677 5.01131 5.03674 5.03969 5.06088 5.08481 5.12681 5.20195 5.21901 5.22223 5.27159 5.27744 5.30290 5.31645 5.35041 5.37431 5.37803 5.41253 5.43381 5.45752 5.47654 5.49139 5.50950 5.52770 5.58201 5.59849 5.64000 5.67189 5.68618 5.69436 5.75029 5.76270 5.79619 5.80915 5.81438 5.81545 5.82265 5.84512 5.85466 5.86108 5.87234 5.88872 5.89427 5.91318 5.93728 5.94349 5.94895 5.96358 6.01159 6.01642 6.02808 6.09760 6.11751 6.13800 6.22832 6.32949 6.38647 6.41367 6.55476 6.64851 6.74164 6.83001 6.85936 7.00271 7.08350 7.10361 7.16070 7.16126 7.17171 7.17513 7.21100 7.21129 7.22866 7.26074 7.26410 7.26601 7.27538 7.27755 7.30137 7.31885 7.32423 7.32640 7.33728 7.34109 7.34944 7.35336 7.36076 7.37527 7.37819 7.38139 7.40233 7.41891 7.44885 7.46324 7.46404 7.47231 7.48769 7.49234 7.50179 7.51687 7.54438 7.56611 7.59724 7.60123 7.61284 7.62905 7.64666 7.65758 7.66535 7.67631 7.72053 7.77711 7.78303 7.79473 7.81360 7.84870 7.87274 7.88024 7.89722 7.93169 7.95199 7.95755 7.96478 7.96910 7.97368 7.97717 8.00345 8.00473 8.03593 8.04408 8.07390 8.10212 8.10880 8.11865 8.12692 8.16396 8.21545 8.25816 8.28299 8.31020 8.31794 8.36623 8.37783 8.39271 8.43769 8.50079 8.51580 8.55125 8.68676 8.69502 8.74315 8.80397 8.81440 8.93262 9.39390 10.42414 10.54003 10.58079 10.65437 10.73801 10.87696 11.16534 11.26803 11.41109 11.56872 14.41948 14.47749 14.49108 14.53272 14.55241 14.63893 15.00577 15.05845 15.09884 15.12347 17.49175 17.70843 18.04947 24.07409 24.28958 24.29016 24.31877 24.37651 24.38379 24.43264 24.51362 24.65687 24.94919 24.98355 24.99446 25.21930 25.39297 25.41810 25.43547 25.70040 25.81795 36.14457 36.37967 50.26343 50.30190 189.69993 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 37 38 39 40 41 42 43 44 45 S O O N N C C C 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 H H H H H H H H -0.603423 -0.467278 -0.647463 -0.533988 -1.087672 -0.178679 0.983926 -0.399119 -0.412242 -0.554967 -0.537393 -0.359862 0.501932 -0.298388 -0.276912 0.662032 0.562070 -0.243901 0.181739 0.084782 0.732295 -0.300211 -0.097837 0.145975 0.151831 0.142234 0.148996 0.152191 0.145190 0.156317 0.169478 0.143908 0.154296 0.127430 0.131808 0.142768 0.166350 0.155467 0.155576 0.154229 0.137770 0.142411 0.157329 0.165069 0.143935 -0.00000 -1.1187 -2.3691 -0.5569 2.6785 -127.7955 -150.3315 -139.7780 -6.8900 -0.4188 1.9812 11.5061 -11.0298 -0.4763 -6.8900 -0.4188 1.9812 -55.1335 -32.5879 23.8142 -43.7041 25.4771 17.3820 -5.9346 0.8661 -14.8095 -5.3369 -10974.3814 -1937.4892 -1242.1763 -226.0146 -162.8593 66.8374 25.9360 1.2591 -12.4618 -2241.9341 -2071.9644 -551.0996 13.8738 14.9614 -23.4689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-06-01T00:00:00.000 0 Single Point pyributicarb CONF68 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1357.7083506 RMSD=3.544e-09 Dipole=-0.7204031,0.7581336,-0.1294596 Quadrupole=-1.8264894,2.583798,-0.7573086,9.4066127,1.6245128,-1.5384633 PG=C01 [X(C18H22N2O2S1)] 0 2.186183804 -1.3786146182 -0.5013318154 0 0.0698998176 0.0200562911 0.3477100557 0 1.1966607687 5.6767936298 0.3482359303 0 1.5376403362 1.2037478977 -0.8534721985 0 1.3072443229 3.4461478071 -0.2406655246 0 -2.4814208314 -4.2065623641 -0.2827329913 0 -1.768216613 -3.1663118045 0.5952871242 0 -3.9632640431 -4.3118797317 0.1434112036 0 -1.7927472617 -5.5787078814 -0.1006211533 0 -2.4346354141 -3.8405150841 -1.776821401 0 -1.1393907843 -2.0408646422 0.0603288163 0 -1.7205312525 -3.3362118555 1.988907692 0 -0.4850383725 -1.1414193982 0.893757487 0 -1.0698674014 -2.4228475007 2.8106501669 0 -0.4375338559 -1.3056184431 2.2657506045 0 1.2390119734 -0.0231058082 -0.3427272869 0 0.6924093954 2.3490993972 -0.6952372416 0 2.8457455163 1.4095828738 -1.4915438718 0 -0.6512237328 2.322494807 -1.0489312869 0 -1.3855898676 3.4997310315 -0.8902270956 0 0.5965878424 4.5567500628 -0.1078023433 0 -0.7699086181 4.6434787656 -0.4125858709 0 2.590385134 5.5993887592 0.6772215324 0 -4.4828725848 -5.0503598462 -0.474825793 0 -4.0653027142 -4.6195910996 1.1864369556 0 -4.4701111117 -3.3500400676 0.0261029801 0 -0.7401259646 -5.5244964676 -0.3903838372 0 -1.8380246773 -5.919705622 0.9361023631 0 -2.2827887511 -6.3335229852 -0.7233675024 0 -2.9300016962 -2.885854598 -1.9754651995 0 -1.4078039848 -3.7817767631 -2.147373972 0 -2.9525212872 -4.6078368905 -2.3582844107 0 -1.1229041022 -1.8490729675 -1.0026843041 0 -2.1969039758 -4.1968475936 2.4428151631 0 -1.0494964379 -2.5809046013 3.8829239837 0 0.0831342991 -0.5815796342 2.879146934 0 2.9641082127 0.7059579608 -2.3158405899 0 3.6533162766 1.2468071713 -0.7759873502 0 2.8860701102 2.431530949 -1.8583855781 0 -1.1060692485 1.4173375192 -1.422122973 0 -2.4374639775 3.5178550222 -1.1512994673 0 -1.2943141605 5.5794845441 -0.2769781305 0 3.1850073055 5.3359355511 -0.2005115234 0 2.766617894 4.8575212234 1.4591822029 0 2.8552207091 6.5947227569 1.0293857234