Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Tebupirimfos CONF367 gas EM64L-G16RevC.01 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 85 85 594 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C13H23N2O3PS)] C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 295.1894609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6826,.9523,1.8017;1.8689,.3415,-.0042;3.105,.8723,-.8415;.6606,.7678,-1.0125;1.9547,-1.2273,-.2442;-2.6869,.8855,.3376;-2.4553,-1.0496,-.9776;-4.5989,-.5904,.1207;-4.7341,-.7336,1.6418;-5.0173,-1.8938,-.5542;-5.5028,.5499,-.3643;-3.1583,-.2388,-.1992;3.429,2.2847,-.8632;-.6284,.4216,-.7144;-1.4349,1.2145,.0891;-1.198,-.724,-1.2344;4.6866,2.4979,-.0493;3.5661,2.6944,-2.3136;2.1363,-2.1795,.8161;.8096,-2.6653,1.3491;-5.7662,-.9706,1.9062;-4.455,.1864,2.1539;-4.1025,-1.5385,2.0223;-4.4046,-2.7348,-.2306;-6.0557,-2.1175,-.3031;-4.9399,-1.8331,-1.6394;-5.2384,1.4952,.108;-6.5446,.3298,-.1243;-5.4335,.6791,-1.4459;2.6122,2.8516,-.404;-1.053,2.1276,.5333;-.6268,-1.3881,-1.8754;5.5214,1.9298,-.4606;4.9599,3.5532,-.0551;4.5336,2.1964,.9863;3.798,3.7577,-2.3784;2.6413,2.5176,-2.8617;4.3693,2.1439,-2.8045;2.7077,-2.9942,.3726;2.7358,-1.742,1.6167;.1924,-3.0919,.5589;.9801,-3.4406,2.0968;.2575,-1.8565,1.8264; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488670/Gau-2919550.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488670/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tebupirimfos CONF367 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 32 31 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 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 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 (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 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.9155 1.5845 1.6305 1.5893 1.4493 1.3676 1.4366 1.332 1.3181 1.3257 1.3239 1.5338 1.5263 1.5338 1.5169 1.0915 1.0893 1.0915 1.0896 1.0915 1.0896 1.0893 1.0915 1.0916 1.5131 1.5134 1.0952 1.3873 1.381 1.0849 1.0855 1.0904 1.0901 1.0894 1.0902 1.0895 1.0904 1.51 1.0895 1.0916 1.0896 1.0905 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 117.8545 115.3166 117.5376 99.4253 102.0479 101.8137 120.5852 119.8361 123.3399 118.0893 117.8477 109.5522 109.3303 108.3292 109.4833 111.4091 108.702 110.113 111.3958 111.3183 108.1677 107.6102 108.0977 111.9382 109.5144 111.9252 107.9623 107.3888 107.9473 111.4134 110.0639 111.3413 108.1397 108.1499 107.5936 124.4102 116.5342 119.0556 108.3717 107.3658 109.3538 113.7089 108.7457 109.2223 121.9703 121.1095 116.8981 121.2434 117.8557 120.9009 121.5097 117.6408 120.8487 111.0989 109.9971 110.828 108.0868 108.7757 107.9558 109.8929 111.1798 111.1914 107.9949 107.9973 108.4713 111.2649 105.1568 110.1864 111.3366 110.6468 108.0727 111.576 109.4748 111.1605 107.907 108.7428 107.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 43 -47.6625 77.6476 -178.0148 -56.8163 176.1367 71.6068 -11.3392 119.2082 -138.3344 107.8902 -128.8952 -10.5057 86.7782 -94.9843 91.2906 -148.0507 -31.8171 -0.4944 179.4186 0.4045 -179.6179 0.33 -179.581 -0.0791 -179.7521 -59.2346 -179.2419 60.0249 60.7433 -59.264 -179.9972 179.0489 59.0416 -61.6916 -59.6186 60.0822 179.7559 -179.5029 -59.8021 59.8716 60.2292 179.93 -60.3963 59.3092 -60.6418 -179.8631 179.3294 59.3784 -59.8429 -58.7634 -178.7144 62.0643 -59.5721 120.3458 179.8592 -0.2229 59.1322 -120.9499 59.8711 179.5098 -61.1864 -59.4259 60.2128 179.5166 178.6523 -61.709 57.5948 179.261 59.7531 -61.2207 -60.8706 179.6214 58.6476 60.7866 -58.7214 -179.6952 178.129 -1.8479 -0.1789 179.8441 -178.3129 1.3497 0.0106 179.6732 56.3086 175.6849 -65.2643 -60.6425 58.7338 177.7846 179.1522 -61.4715 57.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 614 A 594 A 932 614 2015.3371420105 43 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= 594 RedAO= T EigKep= 4.06D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 Berny optimization. local minimum Step number 41 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00190 0.00315 0.00321 0.00323 0.00424 0.00447 0.00556 0.00615 0.00652 0.00895 0.01486 0.01809 0.02281 0.02396 0.02451 0.02529 0.02634 0.02655 0.03750 0.04224 0.05061 0.05119 0.05404 0.05414 0.05506 0.05509 0.05514 0.05559 0.05633 0.05643 0.05688 0.05700 0.05740 0.05795 0.05820 0.05847 0.05877 0.06056 0.08141 0.11499 0.13097 0.13338 0.13987 0.14249 0.14854 0.15183 0.15224 0.15379 0.15755 0.15943 0.15979 0.15993 0.15997 0.16000 0.16000 0.16001 0.16007 0.16007 0.16013 0.16019 0.16033 0.16064 0.16097 0.16186 0.16310 0.16391 0.17894 0.18528 0.19200 0.19736 0.21340 0.22357 0.22899 0.23408 0.23576 0.24646 0.25424 0.25715 0.26659 0.28680 0.29011 0.29831 0.30138 0.31049 0.31412 0.32008 0.34217 0.34534 0.34588 0.34635 0.34641 0.34643 0.34655 0.34714 0.34752 0.34769 0.34790 0.34811 0.34822 0.34832 0.34863 0.34877 0.34889 0.34904 0.34948 0.35057 0.35083 0.35401 0.35454 0.35887 0.37246 0.42616 0.44823 0.47172 0.47661 0.51845 0.53192 0.54555 0.56107 0.57346 0.60526 0.63165 -2.14947576e-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 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 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 3.66612 3.00650 3.11194 3.02043 2.78393 2.61630 2.75772 2.54098 2.51245 2.52997 2.52169 2.91996 2.90205 2.91915 2.88860 2.06710 2.06226 2.06773 2.06319 2.06704 2.06317 2.06208 2.06712 2.06757 2.86725 2.87247 2.06802 2.62921 2.61925 2.05096 2.05163 2.06532 2.06585 2.06228 2.06632 2.06136 2.06518 2.86502 2.06017 2.06318 2.06330 2.06707 2.06321 2.06354 2.00561 2.05232 1.74368 1.77641 1.77277 2.13744 2.09861 2.17618 2.05568 2.05022 1.91206 1.90905 1.89002 1.91217 1.94538 1.89473 1.91698 1.93610 1.93578 1.89664 1.88509 1.89200 1.94538 1.90826 1.94507 1.89366 1.87601 1.89397 1.93617 1.91662 1.93576 1.89662 1.89228 1.88517 2.17563 2.03169 2.07586 1.85273 1.88670 1.88006 1.99277 1.91671 1.92982 2.12643 2.10573 2.05068 2.11407 2.06632 2.10277 2.12001 2.06375 2.09941 1.92439 1.91846 1.92918 1.89531 1.89861 1.89726 1.91673 1.93156 1.92332 1.89941 1.89572 1.89648 1.93002 1.81702 1.90490 1.95585 1.94720 1.90400 1.93581 1.91197 1.92999 1.89415 1.89997 1.89102 -0.89856 1.28988 3.10762 -1.11817 2.93742 1.11672 -0.10280 2.18113 -2.30732 2.38765 -1.75041 0.33534 1.52913 -1.64148 1.57278 -2.60667 -0.57557 -0.01247 3.12566 0.00265 -3.13115 0.01145 -3.12660 -0.00066 3.13488 -1.03894 -3.13600 1.04354 1.05723 -1.03982 3.13971 3.11918 1.02213 -1.08153 -1.04333 1.05021 -3.13926 -3.13760 -1.04406 1.04966 1.04815 -3.14150 -1.04778 1.03954 -1.05729 -3.13962 3.13564 1.03881 -1.04352 -1.01947 -3.11630 1.08456 -1.04574 2.09260 3.13299 -0.01186 1.02531 -2.11954 1.04460 3.13353 -1.05528 -1.03209 1.05684 -3.13196 3.07234 -1.12191 0.97247 3.13744 1.04000 -1.05806 -1.08840 3.09735 0.99928 1.08337 -1.01406 -3.11213 3.12043 -0.02911 0.00699 3.14063 -3.12184 0.02593 -0.00804 3.13973 0.98500 3.07553 -1.12463 -1.03375 1.05677 3.13980 3.10860 -1.08406 0.99897 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00009 0.00009 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00005 0.00004 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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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-0.00008 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00008 0.00010 0.00009 0.00007 0.00009 0.00008 0.00010 0.00013 0.00011 3.66611 3.00648 3.11200 3.02044 2.78392 2.61633 2.75771 2.54098 2.51244 2.52995 2.52170 2.91996 2.90205 2.91915 2.88859 2.06710 2.06226 2.06773 2.06319 2.06704 2.06317 2.06208 2.06712 2.06757 2.86726 2.87247 2.06802 2.62922 2.61924 2.05096 2.05162 2.06532 2.06585 2.06228 2.06632 2.06136 2.06518 2.86502 2.06017 2.06318 2.06330 2.06706 2.06321 2.06354 2.00563 2.05232 1.74366 1.77642 1.77275 2.13744 2.09856 2.17618 2.05568 2.05022 1.91205 1.90905 1.89002 1.91216 1.94538 1.89474 1.91698 1.93610 1.93578 1.89664 1.88509 1.89200 1.94538 1.90826 1.94507 1.89367 1.87601 1.89397 1.93617 1.91661 1.93576 1.89662 1.89228 1.88517 2.17563 2.03169 2.07586 1.85272 1.88671 1.88007 1.99277 1.91670 1.92982 2.12642 2.10574 2.05067 2.11408 2.06631 2.10277 2.12000 2.06374 2.09942 1.92437 1.91847 1.92918 1.89531 1.89860 1.89727 1.91672 1.93156 1.92333 1.89940 1.89572 1.89649 1.93002 1.81703 1.90493 1.95585 1.94718 1.90398 1.93582 1.91198 1.92998 1.89416 1.89996 1.89102 -0.89862 1.28983 3.10755 -1.11806 2.93753 1.11683 -0.10303 2.18091 -2.30756 2.38754 -1.75052 0.33524 1.52934 -1.64132 1.57291 -2.60653 -0.57543 -0.01249 3.12563 0.00265 -3.13117 0.01145 -3.12658 -0.00064 3.13489 -1.03894 -3.13599 1.04354 1.05722 -1.03983 3.13970 3.11918 1.02213 -1.08152 -1.04333 1.05021 -3.13925 -3.13758 -1.04404 1.04967 1.04815 -3.14149 -1.04778 1.03954 -1.05729 -3.13962 3.13564 1.03881 -1.04352 -1.01946 -3.11629 1.08457 -1.04576 2.09257 3.13297 -0.01188 1.02529 -2.11957 1.04445 3.13338 -1.05540 -1.03224 1.05669 -3.13210 3.07220 -1.12205 0.97234 3.13738 1.03995 -1.05813 -1.08846 3.09729 0.99922 1.08330 -1.01413 -3.11221 3.12041 -0.02912 0.00701 3.14067 -3.12182 0.02595 -0.00807 3.13970 0.98508 3.07563 -1.12454 -1.03368 1.05687 3.13989 3.10870 -1.08394 0.99908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.000965 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.367424e-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 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.94 1.591 1.6468 1.5983 1.4732 1.3845 1.4593 1.3446 1.3295 1.3388 1.3344 1.5452 1.5357 1.5447 1.5286 1.0939 1.0913 1.0942 1.0918 1.0938 1.0918 1.0912 1.0939 1.0941 1.5173 1.52 1.0943 1.3913 1.386 1.0853 1.0857 1.0929 1.0932 1.0913 1.0935 1.0908 1.0928 1.5161 1.0902 1.0918 1.0919 1.0938 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.2323 114.9132 117.589 99.9053 101.7808 101.5723 122.4664 120.2417 124.686 117.7817 117.4688 109.5527 109.3804 108.2901 109.559 111.4619 108.5602 109.8349 110.9306 110.9123 108.6695 108.0076 108.4036 111.4623 109.3353 111.4443 108.499 107.4874 108.5163 110.9345 109.814 110.9108 108.6682 108.4194 108.012 124.6547 116.4073 118.9378 106.1534 108.1002 107.7197 114.1774 109.8193 110.5705 121.8356 120.6494 117.4951 121.1275 118.3913 120.4796 121.4674 118.2441 120.2876 110.2592 109.9198 110.534 108.5932 108.7821 108.7052 109.8204 110.67 110.1983 108.8279 108.617 108.6605 110.5821 104.1076 109.1429 112.062 111.5662 109.091 110.9138 109.5481 110.5802 108.5267 108.86 108.3477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 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8.880149 9.570265 8.909015 5.908516 6.222735 4.235604 5.976061 7.135912 5.735629 7.469852 6.372276 6.391288 0.000000 2.927588 2.820105 3.721039 4.193095 2.089637 5.989016 5.712385 7.369933 7.274408 7.870723 8.597546 6.172666 4.969563 4.556835 5.207517 4.882989 5.444679 6.099640 1.091790 2.169663 8.273549 7.184094 6.571780 7.246121 8.807228 8.191844 8.540758 9.467125 8.907344 5.005389 5.398356 4.821663 5.669675 6.449388 4.929033 7.022643 6.073224 6.334231 1.777394 0.000000 4.574147 3.863831 5.107478 4.102374 2.686435 4.546250 3.364454 5.019640 5.126587 5.113116 6.438599 4.082461 6.462870 3.608709 4.327608 3.060967 7.410158 7.026723 2.161599 1.091853 6.037132 5.450202 4.351666 4.342785 6.031394 5.423302 6.716999 7.193413 6.712550 6.563817 5.083896 2.995521 7.514432 8.411588 7.262035 8.056892 6.567258 7.155369 2.523387 3.076402 0.000000 4.548677 4.452739 5.709969 5.182123 3.387617 5.540730 4.902917 6.110684 5.788826 6.337000 7.555308 5.318080 7.034044 4.850425 5.310469 4.640001 7.766560 7.902936 2.145888 1.093844 6.630738 5.961255 4.860595 5.521003 7.121921 6.848278 7.712342 8.230063 8.012709 7.015684 5.831697 4.689715 7.952983 8.771566 7.369204 8.887757 7.593516 8.113917 2.512088 2.515624 1.774153 0.000000 3.244612 3.284491 4.784420 3.776617 2.743758 3.939532 3.793674 5.002667 4.785118 5.581336 6.298335 3.990103 5.952520 3.320996 3.599451 3.436478 6.921853 6.733884 2.157389 1.091805 5.774426 4.755291 4.077499 5.012053 6.454115 6.065724 6.296769 7.089041 6.745201 5.773876 4.065386 3.804599 7.272978 7.840042 6.641061 7.656501 6.294553 7.114777 3.076404 2.499593 1.776199 1.772118 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9551,.8222,1.949;-2.006,.3778,.0612;-3.3795,-.1388,-.5536;-1.0126,-.8563,-.388;-1.5913,1.5181,-.9792;2.3531,-.9389,.9943;2.45,-.1797,-1.2556;4.5362,-.3662,.0568;4.8274,.6389,1.1937;5.183,.1289,-1.2451;5.1191,-1.7469,.4314;3.0204,-.501,-.0878;-4.1468,-1.2453,.044;.3605,-.7242,-.2704;1.0311,-1.0486,.9047;1.1232,-.2916,-1.3439;-5.6006,-.8115,.0211;-3.8604,-2.5051,-.7569;-1.2957,2.9016,-.6209;.1802,3.0699,-.3175;5.9077,.7374,1.3343;4.3819,.3055,2.1325;4.4261,1.628,.9529;4.7953,1.1068,-1.5371;6.2644,.2125,-1.1033;4.9939,-.5591,-2.0715;4.6784,-2.1176,1.3583;6.2018,-1.6682,.5654;4.9283,-2.4788,-.3591;-3.8109,-1.3628,1.0788;.4815,-1.3917,1.7754;.6468,-.0283,-2.2832;-5.9235,-.624,-1.006;-6.2305,-1.5973,.4465;-5.7371,.1006,.6045;-4.4143,-3.3475,-.3335;-2.7952,-2.7393,-.7384;-4.1708,-2.3704,-1.796;-1.6016,3.4741,-1.4968;-1.9159,3.1915,.2297;.7912,2.7459,-1.1624;.3948,4.1236,-.1172;.4596,2.4888,.5636; 0.5787393 0.1462880 0.1355527 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= 613 613 613 613 613 MxSgAt= 43 MxSgA2= 43. 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= 594 RedAO= T EigKep= 4.13D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 611 611 611 611 MxSgAt= 43 MxSgA2= 43. 1 -7.84813796e-01 1.29121891e-01 -3.22231345e-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 16 15 8 8 8 7 7 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 1 -0.001606433 0.004638766 0.013364951 0.003819181 -0.000168787 -0.004527748 0.001924735 -0.006019674 -0.002161259 0.005827925 0.004036034 -0.005402327 -0.001397391 0.000457879 -0.006501602 -0.006005650 0.007874530 0.007203175 -0.003655781 -0.010563324 -0.005338227 -0.001250216 -0.001055031 -0.000100908 -0.001093593 -0.000439444 0.005721997 -0.002529552 -0.004449338 -0.001863602 -0.003511460 0.004167890 -0.001440486 -0.005265037 -0.001219298 0.001127547 0.002474860 0.010998611 -0.001015143 -0.007500472 -0.001544098 0.000814330 0.005818585 0.006908309 0.001041877 0.007049755 -0.002874982 -0.005355355 0.003174297 0.000801530 0.003030271 -0.000400217 0.001229229 -0.003929554 0.003861804 -0.009240989 0.007033182 -0.003643035 -0.001414262 0.001528470 -0.001861736 -0.000456724 -0.000016275 0.000742123 0.001478344 0.000094578 0.001367949 -0.001460866 0.000177168 0.001508665 -0.000719034 0.000541997 -0.001823326 0.000019332 0.000745045 0.000778895 0.000583238 -0.001472533 0.001057177 0.001015477 0.000818705 -0.001616773 -0.000819285 0.000551457 0.000623527 -0.000115642 -0.001885072 -0.001216153 -0.001929224 0.000102518 0.001370827 0.000263371 -0.000345602 0.001671014 0.000430253 0.000032510 0.000528164 -0.001762954 -0.001413469 0.000299900 0.002384777 -0.000394676 -0.000741441 -0.001127663 0.000986866 0.000639124 0.002240228 0.000391040 -0.001575139 -0.001209455 0.000011362 0.001242316 -0.001835136 0.000196900 0.000500302 -0.000361329 -0.001629141 0.000567200 0.001353685 -0.000283748 -0.000431374 -0.000107926 -0.002186416 0.000708601 -0.001678207 0.001707177 -0.000432147 0.001691192 0.000040018 0.013364951 0.003397310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1584.37254740954 -1584.37254831976 -0.000000910222 -1584.37254832505 -0.000000005284 -1584.37254833077 -0.000000005724 -1584.37254833124 -0.000000000472 -1584.37254833155 -0.000000000309 -1584.37254833164 -0.000000000092 -1584.37254833161 0.000000000031 -1584.37254833 8 1.579696101681e+03 -7.740158321861e+03 2.569893192309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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) PT117128.300S 2024-09-23T23:38:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O N N 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 H -0.105387 -0.327280 0.104413 -0.119402 0.000955 0.072510 0.067887 0.561120 -0.489450 -0.626445 -0.471248 -0.825228 -0.040017 0.358813 -0.050209 0.043284 -0.557502 -0.476129 -0.324282 -0.391528 0.136906 0.161846 0.133768 0.144670 0.135535 0.145745 0.158293 0.136492 0.135253 0.212402 0.160138 0.152975 0.155698 0.144196 0.174992 0.144017 0.157011 0.157139 0.165861 0.201899 0.156829 0.145903 0.177558 -0.00000 -88.81636 -77.21508 -19.18133 -19.17039 -19.16585 -14.32627 -14.32596 -10.25860 -10.25272 -10.24966 -10.24746 -10.23290 -10.23251 -10.19002 -10.17511 -10.17442 -10.17287 -10.15662 -10.15609 -10.15109 -7.90437 -6.69518 -5.86879 -5.86097 -5.86087 -4.85768 -4.85701 -4.85544 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1.84626 1.85167 1.87833 1.88608 1.90839 1.91802 1.93104 1.94081 1.95136 1.95565 1.96559 1.97361 1.98225 1.99862 2.00401 2.00907 2.03612 2.04353 2.04518 2.05567 2.07113 2.07841 2.09461 2.09527 2.10650 2.11941 2.12851 2.14657 2.15184 2.19098 2.20487 2.21291 2.23809 2.25199 2.25687 2.28088 2.28339 2.29323 2.31699 2.32149 2.33024 2.34006 2.35474 2.37437 2.38693 2.40941 2.41614 2.44206 2.45121 2.45815 2.46689 2.46850 2.48819 2.49452 2.50032 2.51544 2.52153 2.52311 2.52544 2.53256 2.54737 2.54966 2.55683 2.56777 2.56871 2.57653 2.58542 2.58963 2.59550 2.60425 2.61238 2.61604 2.63703 2.65567 2.66205 2.67101 2.68183 2.69298 2.70155 2.70687 2.72019 2.73031 2.75117 2.75764 2.76772 2.77678 2.78452 2.79470 2.79896 2.81706 2.82698 2.83758 2.85056 2.86275 2.86617 2.87474 2.88359 2.88687 2.91983 2.92814 2.92995 2.93523 2.94335 2.95306 2.96609 2.98324 2.99949 3.00646 3.01539 3.01865 3.07157 3.08053 3.09592 3.11009 3.12681 3.13562 3.17565 3.18125 3.22271 3.25496 3.26883 3.27685 3.30304 3.33007 3.39819 3.41411 3.45673 3.48554 3.59984 3.64003 3.65217 3.70049 3.75968 3.77044 3.77174 3.78954 3.79314 3.80440 3.81333 3.82118 3.82673 3.82785 3.83610 3.84270 3.85697 3.87961 3.92810 3.97166 3.98212 3.98941 4.12837 4.15261 4.17510 4.19742 4.21922 4.28102 4.28634 4.30055 4.49966 4.52877 4.95777 5.06834 5.08817 5.09913 5.13052 5.14057 5.14902 5.33836 5.42957 5.52062 5.68133 7.25155 8.00224 13.96275 14.03174 14.03961 17.38050 17.40671 17.50048 23.75372 23.78761 23.81944 23.83206 23.89335 23.95381 23.96686 23.96873 23.97324 23.98388 23.99660 24.00362 24.07514 35.62406 35.70055 49.89548 49.91509 49.95011 163.37278 189.20238 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 S P O O O N N 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 H -0.049296 -0.392934 0.099026 -0.094573 -0.034068 0.074287 0.086301 0.507551 -0.501625 -0.607027 -0.480859 -0.790809 -0.029272 0.247606 -0.021157 0.050209 -0.508700 -0.493888 -0.288069 -0.384875 0.138001 0.162473 0.133961 0.144770 0.136520 0.146245 0.159855 0.137051 0.136413 0.200415 0.165337 0.156747 0.157123 0.146162 0.162134 0.142355 0.173409 0.157317 0.168160 0.198270 0.161201 0.147951 0.180298 -0.00000 -6.98570412e-01 7.97735428e-02 -4.51232238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7756 0.2028 -1.1469 2.1235 -130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697 3.9228 6.5090 -10.4318 6.2133 2.2246 -2.4697 -76.6353 32.1043 -16.8052 -31.1189 -27.9042 3.2958 -12.9914 -2.9035 -9.8722 9.2605 -8544.1066 -1682.4949 -977.7344 135.8471 43.2126 -1.5987 -32.4876 40.0136 -12.0006 -1756.3534 -1734.1401 -462.0798 -0.9908 2.6011 8.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1584.3725483 4.446E-9 3.669E-6 1.2535088,4.03137,-5.2848788,2.3728675,-2.6800129,-6.1477555 C01 [X(C13H23N2O3P1S1)] 0.7471712 -0.1247166 -0.3523577 0.000001560 -0.000001240 -0.000000479 0.000019146 -0.000001590 0.000007645 -0.000006160 0.000002915 0.000005461 -0.000000339 0.000009377 -0.000016418 -0.000000001 -0.000005259 -0.000000495 0.000005795 0.000000922 0.000000220 -0.000006597 0.000006216 0.000007531 0.000003994 0.000000620 0.000001612 -0.000001087 0.000001114 0.000002176 -0.000001354 0.000002044 0.000001190 -0.000001393 0.000002381 0.000000407 -0.000000677 -0.000004527 -0.000007558 -0.000004785 -0.000010552 -0.000002632 -0.000011383 -0.000008606 0.000003697 -0.000002829 0.000001292 0.000000864 0.000005053 0.000002712 -0.000000612 0.000003545 0.000001846 -0.000000816 0.000001107 0.000000440 -0.000000733 -0.000000072 0.000005087 -0.000002347 -0.000001005 -0.000003078 0.000000150 0.000000400 0.000001745 0.000001332 0.000000259 0.000000656 0.000000645 -0.000000249 0.000001357 0.000000955 -0.000000916 0.000000898 0.000000954 -0.000000235 0.000001444 0.000001330 -0.000000954 0.000000672 0.000001393 0.000000102 0.000001152 0.000000693 0.000000438 0.000001756 0.000001271 -0.000000118 0.000001124 0.000001352 0.000001642 -0.000000590 -0.000001489 -0.000000521 0.000000470 -0.000000378 -0.000002101 -0.000000113 0.000000112 -0.000000438 -0.000003013 -0.000000598 0.000000675 -0.000002915 -0.000002300 0.000001012 -0.000001771 -0.000001170 -0.000000310 -0.000001499 -0.000000846 0.000000502 -0.000000500 -0.000001749 -0.000000244 -0.000000613 -0.000000648 -0.000000805 -0.000000931 -0.000000465 0.000000396 -0.000002649 -0.000000083 -0.000000716 -0.000000087 0.000000719 -0.000000395 0.000001406 0.000000203 0.000000057 -0.000000113 -0.000000096 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7601,1.1122,2.0413;1.9338,.4519,.2254;3.2104,.8912,-.6163;.7389,.9278,-.803;1.9301,-1.1319,.0102;-2.6933,.8573,.4056;-2.3335,-.9975,-1.0359;-4.5483,-.6854,.016;-4.7297,-.9437,1.5286;-4.8964,-1.959,-.7683;-5.4823,.464,-.4234;-3.1014,-.2566,-.2274;3.6157,2.3001,-.761;-.5679,.524,-.5881;-1.434,1.2449,.2279;-1.0702,-.6062,-1.2138;5.1225,2.3261,-.5848;3.1391,2.7916,-2.1181;1.9288,-2.1164,1.0874;.509,-2.4749,1.48;-5.7649,-1.2307,1.7346;-4.4932,-.0495,2.1078;-4.0796,-1.7563,1.8667;-4.2558,-2.7943,-.4784;-5.9363,-2.2339,-.5695;-4.7762,-1.8112,-1.8433;-5.2579,1.3801,.1253;-6.5238,.1885,-.2339;-5.3753,.6668,-1.4932;3.1382,2.8683,.0431;-1.0912,2.1372,.742;-.4344,-1.2014,-1.862;5.603,1.7029,-1.3431;5.4921,3.3496,-.6893;5.3988,1.9534,.403;3.4223,3.839,-2.2535;2.0546,2.7069,-2.1992;3.5966,2.2006,-2.9155;2.4656,-2.9683,.6695;2.4917,-1.7205,1.9349;-.0539,-2.8382,.6178;.5269,-3.2616,2.2398;-.005,-1.6064,1.8965; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Tebupirimfos CONF367 gas EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7601,1.1122,2.0413;1.9338,.4519,.2254;3.2104,.8912,-.6163;.7389,.9278,-.803;1.9301,-1.1319,.0101;-2.6933,.8573,.4056;-2.3335,-.9975,-1.0359;-4.5483,-.6854,.016;-4.7297,-.9436,1.5286;-4.8964,-1.959,-.7683;-5.4823,.464,-.4234;-3.1014,-.2566,-.2274;3.6157,2.3001,-.761;-.5679,.524,-.5881;-1.434,1.2449,.2279;-1.0702,-.6062,-1.2138;5.1225,2.3261,-.5848;3.1391,2.7916,-2.1181;1.9288,-2.1164,1.0874;.509,-2.4749,1.48;-5.7649,-1.2307,1.7346;-4.4932,-.0495,2.1078;-4.0796,-1.7563,1.8667;-4.2558,-2.7943,-.4784;-5.9363,-2.2339,-.5695;-4.7762,-1.8112,-1.8433;-5.2579,1.3801,.1253;-6.5238,.1885,-.2339;-5.3753,.6668,-1.4932;3.1382,2.8683,.0431;-1.0912,2.1372,.742;-.4344,-1.2014,-1.862;5.603,1.7029,-1.3431;5.4921,3.3496,-.6893;5.3988,1.9534,.403;3.4223,3.839,-2.2535;2.0546,2.7069,-2.1992;3.5966,2.2006,-2.9155;2.4656,-2.9683,.6695;2.4917,-1.7205,1.9349;-.0539,-2.8382,.6178;.5269,-3.2616,2.2398;-.005,-1.6064,1.8965; Optimization Tebupirimfos CONF367 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 32 31 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.94 1.591 1.6468 1.5983 1.4732 1.3845 1.4593 1.3446 1.3295 1.3388 1.3344 1.5452 1.5357 1.5447 1.5286 1.0939 1.0913 1.0942 1.0918 1.0938 1.0918 1.0912 1.0939 1.0941 1.5173 1.52 1.0943 1.3913 1.386 1.0853 1.0857 1.0929 1.0932 1.0913 1.0935 1.0908 1.0928 1.5161 1.0902 1.0918 1.0919 1.0938 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.2323 114.9132 117.589 99.9053 101.7808 101.5723 122.4664 120.2417 124.686 117.7817 117.4688 109.5527 109.3804 108.2901 109.559 111.4619 108.5602 109.8349 110.9306 110.9123 108.6695 108.0076 108.4036 111.4623 109.3353 111.4443 108.499 107.4874 108.5163 110.9345 109.814 110.9108 108.6682 108.4194 108.012 124.6547 116.4073 118.9378 106.1534 108.1002 107.7197 114.1774 109.8193 110.5705 121.8356 120.6494 117.4951 121.1275 118.3913 120.4796 121.4674 118.2441 120.2876 110.2592 109.9198 110.534 108.5932 108.7821 108.7052 109.8204 110.67 110.1983 108.8279 108.617 108.6605 110.5821 104.1076 109.1429 112.062 111.5662 109.091 110.9138 109.5481 110.5802 108.5267 108.86 108.3477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 43 -51.4838 73.9047 178.0536 -64.0664 168.302 63.9834 -5.8898 124.9695 -132.1996 136.8023 -100.2912 19.2138 87.6129 -94.0499 90.1134 -149.351 -32.9776 -0.7145 179.0868 0.1521 -179.4017 0.6558 -179.1409 -0.0376 179.6154 -59.527 -179.6793 59.7903 60.5748 -59.5776 179.892 178.7158 58.5635 -61.9669 -59.7784 60.1725 -179.8662 -179.7711 -59.8201 60.1411 60.0545 -179.9945 -60.0333 59.5611 -60.5785 -179.887 179.659 59.5194 -59.7891 -58.4111 -178.5508 62.1408 -59.9164 119.8969 179.5072 -0.6796 58.7461 -121.4406 59.8511 179.5379 -60.463 -59.1342 60.5526 -179.4483 176.0322 -64.281 55.7181 179.7619 59.5879 -60.6225 -62.3609 177.465 57.2546 62.0726 -58.1015 -178.3119 178.7877 -1.6677 0.4002 179.9448 -178.8683 1.4857 -0.4607 179.8933 56.4363 176.2146 -64.4364 -59.2297 60.5486 179.8976 178.1095 -62.1121 57.2368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00168 0.00215 0.00252 0.00264 0.00302 0.00320 0.00390 0.00442 0.00561 0.00695 0.00772 0.01261 0.01408 0.02306 0.02418 0.02801 0.03463 0.03608 0.03679 0.03977 0.04375 0.04429 0.04451 0.04457 0.04466 0.04474 0.04524 0.04542 0.04601 0.04601 0.04651 0.04702 0.04720 0.04721 0.04985 0.05907 0.06039 0.06209 0.07011 0.09580 0.11217 0.11779 0.11888 0.12015 0.12265 0.12414 0.12490 0.12529 0.12603 0.12646 0.12753 0.12823 0.13223 0.13240 0.13277 0.13770 0.14160 0.14242 0.14672 0.14823 0.14887 0.14938 0.14973 0.15595 0.15933 0.16674 0.17510 0.17835 0.17904 0.18212 0.18378 0.19526 0.19806 0.20375 0.22201 0.22817 0.23240 0.23449 0.25736 0.26939 0.27353 0.27669 0.28217 0.28480 0.28969 0.29267 0.30317 0.30803 0.31465 0.32010 0.32710 0.32937 0.33105 0.33295 0.33328 0.33381 0.33425 0.33544 0.33575 0.33599 0.33618 0.33620 0.33711 0.33771 0.33982 0.34228 0.34332 0.34374 0.34395 0.34397 0.34613 0.35021 0.35233 0.35361 0.39872 0.40649 0.42675 0.45569 0.46067 0.49099 0.50573 0.58047 Angle between quadratic step and forces= 77.88 degrees. 1 2 0.00050991 0.00000008 0.00000004 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 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 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 3.66612 3.00650 3.11194 3.02043 2.78393 2.61630 2.75772 2.54098 2.51245 2.52997 2.52169 2.91996 2.90205 2.91915 2.88860 2.06710 2.06226 2.06773 2.06319 2.06704 2.06317 2.06208 2.06712 2.06757 2.86725 2.87247 2.06802 2.62921 2.61925 2.05096 2.05163 2.06532 2.06585 2.06228 2.06632 2.06136 2.06518 2.86502 2.06017 2.06318 2.06330 2.06707 2.06321 2.06354 2.00561 2.05232 1.74368 1.77641 1.77277 2.13744 2.09861 2.17618 2.05568 2.05022 1.91206 1.90905 1.89002 1.91217 1.94538 1.89473 1.91698 1.93610 1.93578 1.89664 1.88509 1.89200 1.94538 1.90826 1.94507 1.89366 1.87601 1.89397 1.93617 1.91662 1.93576 1.89662 1.89228 1.88517 2.17563 2.03169 2.07586 1.85273 1.88670 1.88006 1.99277 1.91671 1.92982 2.12643 2.10573 2.05068 2.11407 2.06632 2.10277 2.12001 2.06375 2.09941 1.92439 1.91846 1.92918 1.89531 1.89861 1.89726 1.91673 1.93156 1.92332 1.89941 1.89572 1.89648 1.93002 1.81702 1.90490 1.95585 1.94720 1.90400 1.93581 1.91197 1.92999 1.89415 1.89997 1.89102 -0.89856 1.28988 3.10762 -1.11817 2.93742 1.11672 -0.10280 2.18113 -2.30732 2.38765 -1.75041 0.33534 1.52913 -1.64148 1.57278 -2.60667 -0.57557 -0.01247 3.12566 0.00265 -3.13115 0.01145 -3.12660 -0.00066 3.13488 -1.03894 -3.13600 1.04354 1.05723 -1.03982 3.13971 3.11918 1.02213 -1.08153 -1.04333 1.05021 -3.13926 -3.13760 -1.04406 1.04966 1.04815 -3.14150 -1.04778 1.03954 -1.05729 -3.13962 3.13564 1.03881 -1.04352 -1.01947 -3.11630 1.08456 -1.04574 2.09260 3.13299 -0.01186 1.02531 -2.11954 1.04460 3.13353 -1.05528 -1.03209 1.05684 -3.13196 3.07234 -1.12191 0.97247 3.13744 1.04000 -1.05806 -1.08840 3.09735 0.99928 1.08337 -1.01406 -3.11213 3.12043 -0.02911 0.00699 3.14063 -3.12184 0.02593 -0.00804 3.13973 0.98500 3.07553 -1.12463 -1.03375 1.05677 3.13980 3.10860 -1.08406 0.99897 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00011 -0.00010 -0.00012 0.00019 0.00019 0.00018 -0.00031 -0.00030 -0.00032 -0.00014 -0.00013 -0.00014 0.00027 0.00020 0.00007 0.00007 0.00006 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00015 0.00015 0.00014 0.00014 0.00015 0.00016 -0.00020 -0.00020 -0.00018 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 -0.00017 -0.00013 -0.00012 -0.00013 -0.00011 -0.00010 -0.00011 -0.00015 -0.00013 -0.00014 -0.00005 -0.00003 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00003 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00012 0.00014 0.00013 -0.00001 -0.00003 0.00007 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 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-0.00013 -0.00011 -0.00010 -0.00011 -0.00015 -0.00013 -0.00014 -0.00005 -0.00003 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00003 0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00012 0.00014 0.00013 3.66612 3.00647 3.11201 3.02044 2.78389 2.61634 2.75771 2.54099 2.51243 2.52994 2.52170 2.91996 2.90205 2.91916 2.88859 2.06710 2.06226 2.06773 2.06319 2.06704 2.06316 2.06208 2.06712 2.06757 2.86726 2.87247 2.06802 2.62922 2.61924 2.05096 2.05162 2.06532 2.06585 2.06228 2.06632 2.06136 2.06518 2.86502 2.06017 2.06318 2.06330 2.06706 2.06321 2.06354 2.00563 2.05232 1.74366 1.77643 1.77274 2.13745 2.09857 2.17617 2.05568 2.05023 1.91205 1.90905 1.89004 1.91216 1.94538 1.89472 1.91698 1.93611 1.93578 1.89664 1.88509 1.89200 1.94538 1.90826 1.94508 1.89366 1.87601 1.89397 1.93617 1.91662 1.93576 1.89662 1.89228 1.88517 2.17563 2.03169 2.07586 1.85273 1.88672 1.88008 1.99277 1.91670 1.92980 2.12641 2.10575 2.05068 2.11408 2.06631 2.10277 2.12000 2.06374 2.09943 1.92437 1.91847 1.92919 1.89531 1.89860 1.89727 1.91672 1.93156 1.92334 1.89940 1.89572 1.89648 1.93003 1.81702 1.90492 1.95584 1.94719 1.90398 1.93582 1.91197 1.92998 1.89416 1.89997 1.89102 -0.89867 1.28978 3.10750 -1.11798 2.93762 1.11690 -0.10311 2.18083 -2.30764 2.38751 -1.75054 0.33521 1.52940 -1.64128 1.57285 -2.60660 -0.57550 -0.01247 3.12566 0.00265 -3.13117 0.01144 -3.12661 -0.00064 3.13490 -1.03894 -3.13599 1.04354 1.05722 -1.03983 3.13970 3.11917 1.02212 -1.08154 -1.04336 1.05017 -3.13929 -3.13762 -1.04408 1.04964 1.04815 -3.14151 -1.04778 1.03955 -1.05728 -3.13961 3.13564 1.03881 -1.04352 -1.01948 -3.11631 1.08455 -1.04559 2.09275 3.13313 -0.01172 1.02547 -2.11938 1.04440 3.13333 -1.05546 -1.03231 1.05662 -3.13216 3.07215 -1.12210 0.97230 3.13731 1.03989 -1.05819 -1.08852 3.09725 0.99917 1.08323 -1.01419 -3.11227 3.12039 -0.02914 0.00700 3.14066 -3.12180 0.02597 -0.00807 3.13970 0.98510 3.07564 -1.12453 -1.03366 1.05688 3.13990 3.10872 -1.08392 0.99910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001750 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.609688e-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 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.94 1.591 1.6468 1.5983 1.4732 1.3845 1.4593 1.3446 1.3295 1.3388 1.3344 1.5452 1.5357 1.5447 1.5286 1.0939 1.0913 1.0942 1.0918 1.0938 1.0918 1.0912 1.0939 1.0941 1.5173 1.52 1.0943 1.3913 1.386 1.0853 1.0857 1.0929 1.0932 1.0913 1.0935 1.0908 1.0928 1.5161 1.0902 1.0918 1.0919 1.0938 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.2323 114.9132 117.589 99.9053 101.7808 101.5723 122.4664 120.2417 124.686 117.7817 117.4688 109.5527 109.3804 108.2901 109.559 111.4619 108.5602 109.8349 110.9306 110.9123 108.6695 108.0076 108.4036 111.4623 109.3353 111.4443 108.499 107.4874 108.5163 110.9345 109.814 110.9108 108.6682 108.4194 108.012 124.6547 116.4073 118.9378 106.1534 108.1002 107.7197 114.1774 109.8193 110.5705 121.8356 120.6494 117.4951 121.1275 118.3913 120.4796 121.4674 118.2441 120.2876 110.2592 109.9198 110.534 108.5932 108.7821 108.7052 109.8204 110.67 110.1983 108.8279 108.617 108.6605 110.5821 104.1076 109.1429 112.062 111.5662 109.091 110.9138 109.5481 110.5802 108.5267 108.86 108.3477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 -51.4838 73.9047 178.0536 -64.0664 168.302 63.9834 -5.8898 124.9695 -132.1996 136.8023 -100.2912 19.2138 87.6129 -94.0499 90.1134 -149.351 -32.9776 -0.7145 179.0868 0.1521 -179.4017 0.6558 -179.1409 -0.0376 179.6154 -59.527 -179.6793 59.7903 60.5748 -59.5776 179.892 178.7158 58.5635 -61.9669 -59.7784 60.1725 -179.8662 -179.7711 -59.8201 60.1411 60.0545 -179.9945 -60.0333 59.5611 -60.5785 -179.887 179.659 59.5194 -59.7891 -58.4111 -178.5508 62.1408 -59.9164 119.8969 179.5072 -0.6796 58.7461 -121.4406 59.8511 179.5379 -60.463 -59.1342 60.5526 -179.4483 176.0322 -64.281 55.7181 179.7619 59.5879 -60.6225 -62.3609 177.465 57.2546 62.0726 -58.1015 -178.3119 178.7877 -1.6677 0.4002 179.9448 -178.8683 1.4857 -0.4607 179.8933 56.4363 176.2146 -64.4364 -59.2297 60.5486 179.8976 178.1095 -62.1121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 614 A 594 A 594 932 614 85 85 2006.2453540400 43 43 43 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 -0.0488745011 0.000000 1.940029 0.000000 3.035630 1.590970 0.000000 3.027727 1.646770 2.478792 0.000000 3.031595 1.598343 2.474722 2.514473 0.000000 4.751149 4.648271 5.991534 3.639427 5.048713 0.000000 5.538753 4.679846 5.871735 3.633210 4.392139 2.376485 0.000000 6.865104 6.584409 7.942433 5.588140 6.493828 2.443935 2.471707 0.000000 6.826928 6.931599 8.426816 6.232457 6.833309 2.941344 3.510157 1.545174 0.000000 7.850815 7.310994 8.594526 6.331732 6.920370 3.763422 2.750385 1.535699 2.516792 0.000000 7.677699 7.444353 8.705246 6.249941 7.594630 2.936034 3.525014 1.544747 2.521495 2.516540 0.000000 5.536712 5.104900 6.427070 4.059799 5.112656 1.344626 1.338800 1.528579 2.491303 2.532330 2.495192 0.000000 3.564715 2.686598 1.473191 3.187645 3.900559 6.576145 6.807510 8.727402 9.241705 9.518158 9.287516 7.207008 0.000000 3.560828 2.631583 3.796141 1.384488 3.056158 2.369792 2.373354 4.203733 4.894380 4.993375 4.917505 2.675505 4.548250 0.000000 3.675326 3.459834 4.733675 2.425847 4.124781 1.329530 2.726674 3.670150 4.164495 4.821394 4.174062 2.289585 5.252666 1.391321 0.000000 4.643213 3.494934 4.574075 2.407167 3.282762 2.720062 1.334421 3.689983 4.585453 4.082697 4.608283 2.284992 5.532528 1.386048 2.374345 0.000000 4.435661 3.786413 2.390852 4.606393 4.743692 8.013996 8.175633 10.146616 10.593494 10.898313 10.768187 8.627306 1.517282 5.968886 6.694502 6.880624 0.000000 4.692852 3.524111 2.423272 3.311259 4.624411 6.642818 6.743687 8.702855 9.442872 9.431814 9.089413 7.197938 1.520044 4.607001 5.367418 5.484585 2.549875 0.000000 3.370830 2.709074 3.686523 3.775767 1.459325 5.538198 4.891572 6.719285 6.775342 7.074698 7.991527 5.521834 5.076176 4.001562 4.831680 4.070657 5.721128 5.985711 0.000000 3.840345 3.488584 4.798186 4.104057 2.446178 4.744780 4.073360 5.560770 5.458091 5.876972 6.939378 4.568501 6.121651 3.798737 4.379478 3.639040 6.971177 6.899306 1.516101 0.000000 7.887291 8.023593 9.517582 7.307361 7.886507 3.944741 4.416406 2.175113 1.093864 2.747547 2.758389 3.448520 10.329086 5.956764 5.211100 5.578833 11.686104 10.502538 7.771505 6.401133 0.000000 6.360683 6.715727 8.225026 6.066549 6.843342 2.638151 3.930179 2.187072 1.091302 3.475741 2.765699 2.726394 8.916579 4.796403 3.816873 4.802126 10.264263 9.175121 6.823169 5.594542 1.775311 0.000000 6.508552 6.612904 8.143596 6.127756 6.320904 3.299657 3.471318 2.189017 1.094197 2.766121 3.484462 2.755203 9.087176 4.853683 4.323425 4.457474 10.361168 9.416571 6.069443 4.660614 1.770264 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5.773876 4.065386 3.804599 7.272978 7.840042 6.641061 7.656501 6.294553 7.114777 3.076404 2.499593 1.776199 1.772118 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9551,.8222,1.949;-2.006,.3778,.0612;-3.3795,-.1388,-.5536;-1.0126,-.8563,-.388;-1.5913,1.5181,-.9792;2.3531,-.9389,.9943;2.45,-.1797,-1.2556;4.5362,-.3662,.0568;4.8274,.6389,1.1937;5.183,.1289,-1.2451;5.1191,-1.7469,.4314;3.0204,-.501,-.0878;-4.1468,-1.2453,.044;.3605,-.7242,-.2704;1.0311,-1.0486,.9047;1.1232,-.2916,-1.3439;-5.6006,-.8115,.0211;-3.8604,-2.5051,-.7569;-1.2957,2.9016,-.6209;.1802,3.0699,-.3175;5.9077,.7374,1.3343;4.3819,.3055,2.1325;4.4261,1.628,.9529;4.7953,1.1068,-1.5371;6.2644,.2125,-1.1033;4.9939,-.5591,-2.0715;4.6784,-2.1176,1.3583;6.2018,-1.6682,.5654;4.9283,-2.4788,-.3591;-3.8109,-1.3628,1.0788;.4815,-1.3917,1.7754;.6468,-.0283,-2.2832;-5.9235,-.624,-1.006;-6.2305,-1.5973,.4465;-5.7371,.1006,.6045;-4.4143,-3.3475,-.3335;-2.7952,-2.7393,-.7384;-4.1708,-2.3704,-1.796;-1.6016,3.4741,-1.4968;-1.9159,3.1915,.2297;.7912,2.7459,-1.1624;.3948,4.1236,-.1172;.4596,2.4888,.5636; 0.5787393 0.1462880 0.1355527 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= 594 RedAO= T EigKep= 4.13D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 610 610 611 611 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37254833160 -1584.37254833 1 1.579696102196e+03 -7.740158323096e+03 2.569893193030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13347 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= 760000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.08% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.33D-14 1.00D-09 XBig12= 2.06D+02 6.63D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.33D-14 1.00D-09 XBig12= 6.74D+01 1.36D+00. 129 vectors produced by pass 2 Test12= 4.33D-14 1.00D-09 XBig12= 5.59D-01 7.21D-02. 129 vectors produced by pass 3 Test12= 4.33D-14 1.00D-09 XBig12= 2.41D-03 4.31D-03. 129 vectors produced by pass 4 Test12= 4.33D-14 1.00D-09 XBig12= 1.04D-05 2.23D-04. 105 vectors produced by pass 5 Test12= 4.33D-14 1.00D-09 XBig12= 1.55D-08 6.07D-06. 30 vectors produced by pass 6 Test12= 4.33D-14 1.00D-09 XBig12= 1.72D-11 2.67D-07. 3 vectors produced by pass 7 Test12= 4.33D-14 1.00D-09 XBig12= 1.87D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 783 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.176 6.937 192.518 -1.121 -2.576 195.697 338.298 9.579 273.828 3.267 -9.861 343.717 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34045S 2024-09-24T00:53:25.000 -88.81636 -77.21508 -19.18133 -19.17039 -19.16585 -14.32627 -14.32596 -10.25860 -10.25272 -10.24966 -10.24746 -10.23290 -10.23251 -10.19002 -10.17511 -10.17442 -10.17287 -10.15662 -10.15609 -10.15109 -7.90437 -6.69518 -5.86879 -5.86097 -5.86087 -4.85768 -4.85701 -4.85544 -1.11721 -1.06747 -1.05417 -0.99961 -0.90144 -0.83441 -0.81395 -0.78558 -0.77696 -0.74106 -0.70857 -0.69237 -0.68524 -0.67850 -0.66870 -0.65924 -0.62547 -0.59196 -0.57271 -0.55575 -0.54794 -0.54175 -0.50306 -0.49697 -0.48404 -0.47134 -0.45695 -0.45409 -0.45051 -0.44816 -0.44304 -0.43745 -0.42599 -0.41854 -0.41424 -0.40764 -0.40574 -0.39537 -0.38767 -0.38434 -0.38204 -0.37672 -0.36891 -0.36274 -0.35435 -0.35133 -0.34262 -0.33914 -0.33462 -0.33096 -0.32930 -0.32596 -0.31162 -0.27699 -0.26224 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1.38078 1.40530 1.41013 1.42572 1.43452 1.43600 1.44158 1.44981 1.45419 1.46588 1.46873 1.47515 1.48094 1.48540 1.48863 1.49799 1.50362 1.52976 1.53291 1.53805 1.54404 1.54967 1.55915 1.56038 1.57064 1.57438 1.57774 1.58618 1.59331 1.59784 1.60170 1.61200 1.62060 1.62254 1.63310 1.64154 1.64615 1.65247 1.65923 1.66024 1.66736 1.66863 1.67995 1.68361 1.69165 1.71196 1.71983 1.73941 1.75061 1.75108 1.76163 1.76369 1.76992 1.77173 1.77741 1.77892 1.78927 1.80062 1.81102 1.81990 1.83397 1.83623 1.84547 1.84626 1.85167 1.87833 1.88608 1.90839 1.91802 1.93104 1.94081 1.95136 1.95565 1.96559 1.97361 1.98225 1.99862 2.00401 2.00907 2.03612 2.04353 2.04518 2.05567 2.07113 2.07841 2.09461 2.09527 2.10650 2.11941 2.12851 2.14657 2.15184 2.19098 2.20487 2.21291 2.23809 2.25199 2.25687 2.28088 2.28339 2.29323 2.31699 2.32149 2.33024 2.34006 2.35474 2.37437 2.38693 2.40941 2.41614 2.44206 2.45121 2.45815 2.46689 2.46850 2.48819 2.49452 2.50032 2.51544 2.52153 2.52311 2.52544 2.53256 2.54737 2.54966 2.55683 2.56777 2.56871 2.57653 2.58542 2.58963 2.59550 2.60425 2.61238 2.61604 2.63703 2.65567 2.66205 2.67101 2.68183 2.69298 2.70155 2.70687 2.72019 2.73031 2.75117 2.75764 2.76772 2.77678 2.78452 2.79470 2.79896 2.81706 2.82698 2.83758 2.85056 2.86275 2.86617 2.87474 2.88359 2.88687 2.91983 2.92814 2.92995 2.93523 2.94335 2.95306 2.96609 2.98324 2.99949 3.00646 3.01539 3.01865 3.07157 3.08053 3.09592 3.11009 3.12681 3.13562 3.17565 3.18125 3.22271 3.25496 3.26883 3.27685 3.30304 3.33007 3.39819 3.41411 3.45673 3.48554 3.59984 3.64003 3.65217 3.70049 3.75968 3.77044 3.77174 3.78954 3.79314 3.80440 3.81333 3.82118 3.82673 3.82785 3.83610 3.84270 3.85697 3.87961 3.92810 3.97166 3.98212 3.98941 4.12837 4.15261 4.17510 4.19742 4.21922 4.28102 4.28634 4.30055 4.49966 4.52877 4.95777 5.06834 5.08817 5.09913 5.13052 5.14057 5.14902 5.33836 5.42957 5.52062 5.68133 7.25155 8.00224 13.96275 14.03174 14.03961 17.38050 17.40671 17.50048 23.75372 23.78761 23.81944 23.83206 23.89335 23.95381 23.96686 23.96873 23.97324 23.98388 23.99660 24.00362 24.07514 35.62406 35.70055 49.89548 49.91509 49.95011 163.37278 189.20238 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 S P O O O N N 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 H -0.049296 -0.392934 0.099026 -0.094573 -0.034068 0.074287 0.086301 0.507551 -0.501625 -0.607027 -0.480859 -0.790809 -0.029272 0.247606 -0.021157 0.050209 -0.508700 -0.493888 -0.288069 -0.384875 0.138001 0.162473 0.133961 0.144770 0.136520 0.146245 0.159855 0.137051 0.136413 0.200415 0.165337 0.156747 0.157123 0.146162 0.162134 0.142355 0.173409 0.157317 0.168160 0.198270 0.161201 0.147951 0.180298 -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 S P O O O N N C C C C C C C C C C C C C -0.049296 -0.392934 0.099026 -0.094573 -0.034068 0.074287 0.086301 0.507551 -0.067190 -0.179491 -0.047538 -0.790809 0.171144 0.247606 0.144180 0.206956 -0.043281 -0.020807 0.078361 0.104575 0.00000 -6.98570316e-01 7.97732168e-02 -4.51233797e-01 2.75175628e+02 6.93655505e+00 1.92517800e+02 -1.12107611e+00 -2.57583252e+00 1.95696789e+02 -0.0021 -0.0012 -0.0011 2.9308 4.2542 7.4385 14.5346 21.3241 27.8149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4639 21.3206 27.8128 31.3082 43.6078 56.0147 68.6797 68.9416 101.7315 126.5042 165.6313 183.3034 211.7850 220.2977 228.6846 234.6419 246.1589 253.1829 272.3853 277.2433 290.2866 310.7153 320.3376 344.3651 356.6040 368.2927 385.4946 396.3793 423.8090 427.6913 443.9496 452.2340 468.1665 490.6277 505.2765 541.2631 580.7389 596.3799 656.3998 678.5242 758.4199 787.5711 801.9602 817.0604 834.8567 855.7185 893.7390 901.4164 938.6785 948.4191 950.1062 950.6548 954.4205 957.4970 974.9655 976.5843 996.5779 1045.9853 1051.7186 1053.9583 1057.8534 1113.1814 1131.0994 1163.5787 1180.8577 1189.1798 1204.9351 1214.2013 1224.2478 1237.9291 1249.3372 1282.6661 1319.0405 1328.0445 1371.5717 1394.1563 1396.6190 1396.7600 1402.7114 1412.4746 1412.7663 1424.0286 1424.7233 1431.7572 1460.0027 1479.4720 1480.6162 1485.8259 1488.8282 1489.4199 1492.9638 1493.7571 1498.2462 1504.9614 1505.5951 1508.1283 1513.0778 1529.6736 1583.0112 1622.7719 3019.2847 3021.5112 3031.1393 3031.2302 3033.5320 3035.3451 3043.2749 3061.4206 3080.9603 3083.3131 3096.0151 3097.6705 3102.1040 3103.3671 3106.3377 3106.8600 3108.6609 3111.7225 3114.7540 3120.9372 3126.5364 3164.4240 3170.0856 3.5597 2.6953 3.5633 4.1677 3.7064 5.2242 3.3541 3.7871 5.6233 4.7941 4.0235 3.6032 3.1108 1.7075 1.1106 2.2738 1.5912 1.3842 1.6118 1.6712 1.1513 1.1054 3.0283 3.0688 3.7088 2.8078 3.3222 3.2236 4.3950 4.4071 3.9723 3.8025 4.9163 3.5546 3.9002 3.5951 3.1562 5.7689 9.9884 6.1790 3.8586 6.6762 4.3149 1.2310 8.0634 2.8151 7.5773 2.9513 1.8508 1.5599 2.1711 1.6720 1.6992 1.2111 1.2001 1.3661 10.6979 5.2232 1.4068 1.4139 3.5713 1.9762 1.7222 2.0612 1.6135 2.8915 1.9080 4.1156 2.6144 2.9587 2.9374 1.9103 1.0957 3.2605 1.3099 1.1652 1.2029 1.2022 1.3414 2.3930 1.3558 1.2763 1.2428 1.3408 2.5667 1.0469 1.0545 1.0385 1.0462 1.0428 1.0434 1.0522 1.0548 1.0487 1.0550 1.0765 1.0490 1.0948 7.9936 5.8355 1.0351 1.0357 1.0351 1.0367 1.0355 1.0370 1.0848 1.0604 1.1026 1.1017 1.1004 1.1024 1.1012 1.1034 1.1014 1.1019 1.1014 1.1006 1.1027 1.1021 1.1072 1.0927 1.0930 0.0004 0.0007 0.0016 0.0024 0.0042 0.0097 0.0093 0.0106 0.0343 0.0452 0.0650 0.0713 0.0822 0.0488 0.0342 0.0738 0.0568 0.0523 0.0705 0.0757 0.0572 0.0629 0.1831 0.2144 0.2779 0.2244 0.2909 0.2984 0.4651 0.4750 0.4613 0.4582 0.6349 0.5041 0.5867 0.6205 0.6272 1.2089 2.5356 1.6761 1.3077 2.4398 1.6350 0.4842 3.3113 1.2145 3.5660 1.4129 0.9608 0.8267 1.1547 0.8903 0.9120 0.6542 0.6721 0.7676 6.2600 3.3670 0.9168 0.9254 2.3547 1.4428 1.2982 1.6443 1.3256 2.4091 1.6321 3.5749 2.3086 2.6714 2.7013 1.8517 1.1232 3.3881 1.4518 1.3343 1.3824 1.3819 1.5551 2.8129 1.5944 1.5249 1.4863 1.6193 3.2236 1.3501 1.3621 1.3508 1.3663 1.3630 1.3703 1.3832 1.3950 1.3994 1.4090 1.4426 1.4150 1.5093 11.8021 9.0541 5.5594 5.5708 5.6035 5.6121 5.6143 5.6292 5.9193 5.8553 6.1664 6.1708 6.2143 6.2323 6.2432 6.2612 6.2619 6.2668 6.2708 6.2791 6.3030 6.3245 6.3770 6.4470 6.4715 0.1194 0.2497 0.0056 1.6313 0.7093 0.4857 0.0653 1.2913 1.8437 1.0124 0.1314 3.6812 1.4950 1.6652 0.1706 2.7428 1.1479 0.7284 0.0465 1.5772 0.1431 0.2715 0.4780 3.5790 6.9224 0.1681 0.8800 7.5101 1.1709 5.5840 5.5847 16.2768 9.2018 14.8027 14.3664 16.1507 9.6426 7.8721 2.7475 48.3102 7.7794 102.8333 186.0460 11.9555 4.2291 96.5171 110.7245 49.4906 0.7035 21.7559 63.1242 0.6650 40.0374 3.4227 0.0135 0.6188 760.6388 118.8101 0.7381 0.7689 28.6157 16.8961 17.6370 13.6096 21.3545 18.2870 27.5590 6.0928 2.5011 24.4372 206.1764 1.1993 3.7780 19.1050 2.6692 6.0458 3.9822 7.2186 11.3399 6.4861 19.7913 9.8156 26.7248 29.4462 300.3708 0.0360 2.3160 8.8759 1.0304 0.3679 0.1757 5.1079 1.1553 6.7904 8.8399 14.9910 8.1024 47.0189 35.2030 7.1024 35.9138 14.7690 9.3981 40.9647 11.4944 22.0397 2.5767 24.0615 13.0944 31.0710 58.2753 0.6263 20.8359 10.6812 36.6838 11.5552 16.7282 32.1048 15.5141 15.0930 20.8501 10.8117 12.8788 -0.04 -0.04 0.03 -0.00 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.03 0.03 0.04 -0.01 0.05 0.01 0.07 0.01 -0.02 -0.07 -0.04 -0.01 0.05 -0.04 -0.03 0.17 -0.14 -0.02 -0.08 -0.09 0.02 0.10 0.10 -0.01 0.01 -0.02 -0.04 0.03 -0.05 -0.01 -0.02 0.02 0.00 0.05 0.03 -0.02 -0.09 -0.02 -0.03 0.06 -0.13 -0.02 0.02 -0.02 0.12 -0.03 0.09 0.12 -0.12 0.11 -0.03 0.20 -0.15 -0.02 0.26 -0.11 -0.05 0.14 -0.24 -0.03 -0.11 -0.19 -0.02 -0.05 -0.10 -0.01 -0.16 -0.02 0.03 0.18 0.14 0.02 0.13 0.09 0.03 0.01 0.18 -0.10 0.04 -0.03 0.02 0.10 0.06 -0.03 -0.15 -0.03 0.02 0.05 -0.15 -0.07 0.07 -0.16 -0.05 0.06 -0.15 -0.06 0.03 -0.04 -0.02 0.00 0.04 0.04 0.01 -0.04 0.16 0.00 0.10 0.12 -0.02 0.09 0.11 -0.13 0.11 0.18 -0.14 0.13 0.08 -0.15 0.10 0.02 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.04 0.03 -0.00 -0.02 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 0.06 -0.04 0.01 -0.10 -0.00 -0.02 0.01 0.12 -0.01 -0.01 0.00 0.07 -0.06 -0.02 -0.01 0.01 -0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.06 -0.07 0.22 -0.02 0.04 -0.21 -0.00 0.02 0.01 0.01 -0.01 -0.02 -0.03 0.07 -0.03 -0.04 0.12 -0.03 -0.02 0.05 -0.11 0.03 -0.11 -0.07 0.01 -0.10 0.01 0.02 -0.14 0.04 -0.03 0.07 0.13 -0.02 0.02 0.13 -0.01 -0.04 0.16 0.20 -0.19 -0.08 -0.03 0.03 -0.01 0.01 -0.02 -0.02 -0.07 0.06 0.28 0.12 -0.13 0.20 0.13 -0.14 0.35 0.04 -0.02 -0.25 -0.02 0.05 -0.37 -0.15 0.17 -0.16 -0.01 0.04 0.03 0.03 0.02 0.03 -0.02 -0.01 -0.04 0.03 -0.01 -0.01 0.02 -0.03 -0.04 0.04 -0.02 -0.02 0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.06 -0.01 0.05 -0.05 -0.03 -0.01 -0.03 -0.00 -0.02 -0.01 0.00 -0.03 0.08 0.03 -0.09 0.02 0.10 -0.05 0.20 0.06 0.04 0.09 -0.06 -0.02 0.01 0.01 -0.03 0.04 0.02 -0.01 -0.07 -0.01 -0.01 -0.06 -0.01 -0.02 -0.05 -0.01 -0.00 0.12 0.12 -0.15 0.04 -0.03 0.11 -0.06 -0.04 0.12 -0.12 -0.05 -0.09 0.07 0.10 -0.07 -0.06 0.07 -0.14 0.02 0.16 -0.10 0.20 0.13 -0.05 0.26 0.08 0.00 0.25 0.02 0.05 0.00 -0.09 0.03 0.13 -0.04 0.08 0.13 -0.11 0.03 -0.01 -0.01 -0.01 -0.09 -0.02 -0.02 -0.06 -0.01 -0.06 0.17 0.15 -0.02 0.15 0.14 0.09 0.11 0.16 -0.17 0.06 -0.02 -0.16 -0.01 -0.11 -0.21 0.09 -0.01 0.12 -0.06 -0.04 0.13 -0.03 -0.04 0.10 -0.14 -0.06 0.16 -0.13 -0.06 0.10 -0.13 -0.05 0.10 -0.08 -0.01 0.03 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.10 0.01 -0.00 -0.00 -0.01 -0.14 -0.07 0.02 0.06 0.00 -0.00 0.01 0.04 -0.10 0.12 -0.03 0.04 -0.08 0.03 0.04 0.06 0.18 0.01 -0.04 -0.02 -0.04 0.06 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Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] 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 0 295.1894609999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tebupirimfos CONF367 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 32 31 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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0.000000 4.078190 3.780565 2.637552 4.921523 4.658866 8.165992 8.400391 10.298451 10.594617 11.075641 11.013583 8.805418 2.157477 6.215052 6.871640 7.142375 1.091310 3.487874 5.391896 6.684340 11.685033 10.235736 10.283218 10.794859 12.122856 11.079224 10.675724 12.069312 11.015080 2.465167 6.501495 7.007814 1.775801 1.775175 0.000000 5.352001 4.453503 3.378650 4.216665 5.662247 7.304920 7.616005 9.442008 10.180031 10.248115 9.696994 7.964825 2.152513 5.448348 6.039094 6.404951 2.822120 1.093452 6.989950 7.892577 11.225509 9.838592 10.225587 10.300754 11.282706 9.965390 9.330124 10.785638 9.382894 2.509529 5.678173 6.358740 3.185535 2.640140 3.810437 0.000000 4.540017 3.313380 2.671753 2.616435 4.430933 5.722589 5.859234 7.746775 8.558553 8.493172 8.061517 6.265353 2.161249 3.773304 4.494275 4.659564 3.487626 1.090823 5.837951 6.540389 9.598106 8.307958 8.606968 8.546644 9.535249 8.197518 7.786918 9.153848 7.737126 2.495703 4.344148 4.645803 3.785828 3.809127 4.303875 1.776346 0.000000 5.396935 3.960837 2.673946 3.774795 4.737313 7.238518 6.994723 9.124768 9.947980 9.697591 9.573479 7.624099 2.156840 5.056701 6.008399 5.705473 2.788624 1.092848 6.118911 7.121388 11.001554 9.784762 9.871689 9.620218 10.772360 9.345999 9.397939 10.661187 9.212462 3.067482 5.946165 5.378883 2.597299 3.141483 3.784394 1.775647 1.773995 0.000000 4.362366 3.489638 4.135607 4.508770 2.023294 6.428012 5.461127 7.405005 7.523928 7.568679 8.726023 6.256968 5.578951 4.793725 5.757831 4.650627 6.054940 6.434339 1.090195 2.174565 8.479096 7.682027 6.763325 6.820972 8.524476 7.752242 8.880149 9.570265 8.909015 5.908516 6.222735 4.235604 5.976061 7.135912 5.735629 7.469852 6.372276 6.391288 0.000000 2.927588 2.820105 3.721039 4.193095 2.089637 5.989016 5.712385 7.369933 7.274408 7.870723 8.597546 6.172666 4.969563 4.556835 5.207517 4.882989 5.444679 6.099640 1.091790 2.169663 8.273549 7.184094 6.571780 7.246121 8.807228 8.191844 8.540758 9.467125 8.907344 5.005389 5.398356 4.821663 5.669675 6.449388 4.929033 7.022643 6.073224 6.334231 1.777394 0.000000 4.574147 3.863831 5.107478 4.102374 2.686435 4.546250 3.364454 5.019640 5.126587 5.113116 6.438599 4.082461 6.462870 3.608709 4.327608 3.060967 7.410158 7.026723 2.161599 1.091853 6.037132 5.450202 4.351666 4.342785 6.031394 5.423302 6.716999 7.193413 6.712550 6.563817 5.083896 2.995521 7.514432 8.411588 7.262035 8.056892 6.567258 7.155369 2.523387 3.076402 0.000000 4.548677 4.452739 5.709969 5.182123 3.387617 5.540730 4.902917 6.110684 5.788826 6.337000 7.555308 5.318080 7.034044 4.850425 5.310469 4.640001 7.766560 7.902936 2.145888 1.093844 6.630738 5.961255 4.860595 5.521003 7.121921 6.848278 7.712342 8.230063 8.012709 7.015684 5.831697 4.689715 7.952983 8.771566 7.369204 8.887757 7.593516 8.113917 2.512088 2.515624 1.774153 0.000000 3.244612 3.284491 4.784420 3.776617 2.743758 3.939532 3.793674 5.002667 4.785118 5.581336 6.298335 3.990103 5.952520 3.320996 3.599451 3.436478 6.921853 6.733884 2.157389 1.091805 5.774426 4.755291 4.077499 5.012053 6.454115 6.065724 6.296769 7.089041 6.745201 5.773876 4.065386 3.804599 7.272978 7.840042 6.641061 7.656501 6.294553 7.114777 3.076404 2.499593 1.776199 1.772118 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9551,.8222,1.949;-2.006,.3778,.0612;-3.3795,-.1388,-.5536;-1.0126,-.8563,-.388;-1.5913,1.5181,-.9792;2.3531,-.9389,.9943;2.45,-.1797,-1.2556;4.5362,-.3662,.0568;4.8274,.6389,1.1937;5.183,.1289,-1.2451;5.1191,-1.7469,.4314;3.0204,-.501,-.0878;-4.1468,-1.2453,.044;.3605,-.7242,-.2704;1.0311,-1.0486,.9047;1.1232,-.2916,-1.3439;-5.6006,-.8115,.0211;-3.8604,-2.5051,-.7569;-1.2957,2.9016,-.6209;.1802,3.0699,-.3175;5.9077,.7374,1.3343;4.3819,.3055,2.1325;4.4261,1.628,.9529;4.7953,1.1068,-1.5371;6.2644,.2125,-1.1033;4.9939,-.5591,-2.0715;4.6784,-2.1176,1.3583;6.2018,-1.6682,.5654;4.9283,-2.4788,-.3591;-3.8109,-1.3628,1.0788;.4815,-1.3917,1.7754;.6468,-.0283,-2.2832;-5.9235,-.624,-1.006;-6.2305,-1.5973,.4465;-5.7371,.1006,.6045;-4.4143,-3.3475,-.3335;-2.7952,-2.7393,-.7384;-4.1708,-2.3704,-1.796;-1.6016,3.4741,-1.4968;-1.9159,3.1915,.2297;.7912,2.7459,-1.1624;.3948,4.1236,-.1172;.4596,2.4888,.5636; 0.5787393 0.1462880 0.1355527 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= 594 RedAO= T EigKep= 4.13D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 611 611 611 611 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37254833154 -1584.37254833 1 1.579696103037e+03 -7.740158325404e+03 2.569893194496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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. PT227S 2024-09-24T00:53:54.000 -88.81636 -77.21508 -19.18133 -19.17039 -19.16586 -14.32627 -14.32596 -10.25860 -10.25272 -10.24966 -10.24746 -10.23290 -10.23251 -10.19002 -10.17511 -10.17442 -10.17287 -10.15662 -10.15609 -10.15109 -7.90437 -6.69518 -5.86879 -5.86097 -5.86087 -4.85768 -4.85701 -4.85544 -1.11721 -1.06747 -1.05417 -0.99961 -0.90144 -0.83441 -0.81395 -0.78558 -0.77696 -0.74106 -0.70857 -0.69237 -0.68524 -0.67850 -0.66870 -0.65924 -0.62547 -0.59196 -0.57271 -0.55575 -0.54794 -0.54175 -0.50306 -0.49697 -0.48404 -0.47134 -0.45695 -0.45409 -0.45051 -0.44816 -0.44304 -0.43745 -0.42599 -0.41854 -0.41424 -0.40764 -0.40574 -0.39538 -0.38767 -0.38434 -0.38204 -0.37672 -0.36891 -0.36274 -0.35435 -0.35133 -0.34262 -0.33914 -0.33462 -0.33096 -0.32930 -0.32596 -0.31162 -0.27699 -0.26224 -0.25740 -0.25075 -0.05665 -0.03772 -0.00574 0.00211 0.00824 0.01571 0.01859 0.02265 0.02477 0.02639 0.02892 0.03249 0.03693 0.04036 0.04299 0.04708 0.04993 0.05323 0.05453 0.05827 0.06218 0.06422 0.06511 0.06937 0.07051 0.07320 0.07767 0.08210 0.08672 0.08845 0.09321 0.09654 0.10078 0.10441 0.10530 0.10760 0.10951 0.11245 0.11433 0.11905 0.12318 0.12398 0.12839 0.13241 0.13394 0.13873 0.14078 0.14380 0.14612 0.14712 0.15257 0.15615 0.15706 0.16191 0.16528 0.16855 0.17271 0.17583 0.17680 0.18545 0.18937 0.19356 0.19455 0.19656 0.19889 0.20000 0.20340 0.20640 0.21019 0.21429 0.21816 0.22127 0.22222 0.22534 0.22756 0.23189 0.23560 0.23735 0.23816 0.23992 0.24228 0.24580 0.25048 0.25370 0.25603 0.25851 0.26203 0.26471 0.26923 0.26975 0.27514 0.27764 0.28532 0.28643 0.28689 0.29117 0.29607 0.29918 0.30526 0.30781 0.30981 0.31463 0.31825 0.32051 0.32894 0.33069 0.33635 0.33769 0.34126 0.34347 0.35447 0.35687 0.36245 0.36338 0.36868 0.37319 0.37935 0.38320 0.38691 0.39256 0.39654 0.40219 0.40645 0.40827 0.41548 0.42401 0.42590 0.43043 0.43893 0.44395 0.44978 0.46091 0.46699 0.47557 0.47588 0.48775 0.50847 0.51034 0.51236 0.52092 0.53351 0.53438 0.54282 0.54719 0.54925 0.55867 0.56409 0.56900 0.57277 0.57915 0.58246 0.58962 0.59770 0.60550 0.61089 0.61659 0.62299 0.63111 0.63460 0.64254 0.64804 0.65053 0.65512 0.66266 0.66429 0.66818 0.66900 0.67922 0.68364 0.68912 0.69435 0.69991 0.70464 0.70636 0.71279 0.71620 0.72160 0.72488 0.73312 0.73602 0.74184 0.74452 0.75299 0.75622 0.75895 0.76175 0.77477 0.77687 0.78505 0.78841 0.79579 0.79849 0.80647 0.82763 0.84884 0.85138 0.85382 0.86097 0.87021 0.89095 0.89428 0.90117 0.90711 0.91583 0.92599 0.94088 0.94636 0.95570 0.95810 0.96082 0.96764 0.97784 0.99287 0.99940 1.01191 1.01300 1.02325 1.03654 1.04880 1.05600 1.06419 1.06897 1.08484 1.09119 1.10361 1.11302 1.12464 1.13083 1.14539 1.16106 1.16704 1.17699 1.18107 1.20456 1.20608 1.22617 1.23753 1.25225 1.26248 1.27038 1.27630 1.28714 1.29478 1.30397 1.33261 1.35263 1.36872 1.38078 1.40530 1.41013 1.42572 1.43452 1.43600 1.44158 1.44981 1.45419 1.46588 1.46873 1.47515 1.48094 1.48540 1.48863 1.49799 1.50362 1.52976 1.53291 1.53805 1.54404 1.54967 1.55915 1.56038 1.57064 1.57438 1.57774 1.58618 1.59331 1.59784 1.60170 1.61200 1.62060 1.62254 1.63310 1.64154 1.64615 1.65247 1.65923 1.66024 1.66736 1.66863 1.67995 1.68361 1.69165 1.71196 1.71983 1.73941 1.75061 1.75108 1.76163 1.76369 1.76992 1.77173 1.77741 1.77892 1.78927 1.80062 1.81102 1.81990 1.83397 1.83623 1.84547 1.84626 1.85167 1.87833 1.88608 1.90839 1.91802 1.93104 1.94081 1.95136 1.95565 1.96559 1.97361 1.98225 1.99862 2.00401 2.00907 2.03612 2.04353 2.04518 2.05567 2.07113 2.07841 2.09461 2.09527 2.10650 2.11941 2.12851 2.14657 2.15184 2.19098 2.20487 2.21291 2.23809 2.25199 2.25687 2.28088 2.28339 2.29323 2.31699 2.32149 2.33024 2.34006 2.35474 2.37437 2.38693 2.40941 2.41614 2.44206 2.45121 2.45815 2.46689 2.46850 2.48819 2.49452 2.50032 2.51544 2.52153 2.52311 2.52544 2.53256 2.54737 2.54966 2.55683 2.56777 2.56871 2.57653 2.58542 2.58963 2.59550 2.60425 2.61238 2.61604 2.63703 2.65567 2.66205 2.67101 2.68183 2.69298 2.70155 2.70687 2.72019 2.73031 2.75117 2.75764 2.76772 2.77678 2.78452 2.79470 2.79896 2.81706 2.82698 2.83758 2.85056 2.86275 2.86617 2.87474 2.88359 2.88687 2.91983 2.92814 2.92995 2.93523 2.94335 2.95306 2.96609 2.98324 2.99949 3.00646 3.01539 3.01865 3.07157 3.08053 3.09592 3.11009 3.12681 3.13562 3.17565 3.18125 3.22271 3.25496 3.26883 3.27685 3.30304 3.33007 3.39819 3.41411 3.45673 3.48554 3.59984 3.64003 3.65217 3.70049 3.75968 3.77044 3.77174 3.78954 3.79314 3.80440 3.81333 3.82118 3.82673 3.82785 3.83610 3.84270 3.85697 3.87961 3.92810 3.97166 3.98212 3.98941 4.12837 4.15261 4.17510 4.19742 4.21922 4.28102 4.28634 4.30055 4.49966 4.52877 4.95777 5.06834 5.08817 5.09913 5.13052 5.14057 5.14902 5.33836 5.42957 5.52062 5.68133 7.25155 8.00224 13.96275 14.03174 14.03961 17.38050 17.40671 17.50048 23.75372 23.78761 23.81944 23.83206 23.89335 23.95381 23.96686 23.96873 23.97324 23.98388 23.99660 24.00362 24.07514 35.62406 35.70055 49.89548 49.91509 49.95011 163.37278 189.20238 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 S P O O O N N 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 H -0.049296 -0.392934 0.099026 -0.094573 -0.034068 0.074286 0.086301 0.507551 -0.501625 -0.607027 -0.480859 -0.790809 -0.029272 0.247606 -0.021156 0.050209 -0.508700 -0.493888 -0.288069 -0.384875 0.138001 0.162473 0.133961 0.144770 0.136520 0.146245 0.159855 0.137051 0.136413 0.200415 0.165337 0.156747 0.157123 0.146162 0.162134 0.142355 0.173409 0.157317 0.168160 0.198270 0.161201 0.147951 0.180298 -0.00000 -1.7756 0.2028 -1.1469 2.1235 -130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697 3.9228 6.5090 -10.4318 6.2133 2.2246 -2.4697 -76.6354 32.1043 -16.8052 -31.1189 -27.9042 3.2958 -12.9914 -2.9034 -9.8722 9.2605 -8544.1064 -1682.4948 -977.7344 135.8472 43.2125 -1.5987 -32.4876 40.0136 -12.0005 -1756.3534 -1734.1401 -462.0798 -0.9908 2.6011 8.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Tebupirimfos CONF367 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.3725483 RMSD=7.202e-09 Dipole=0.747171,-0.1247159,-0.3523567 Quadrupole=1.2535025,4.0313732,-5.2848757,2.3728722,-2.680009,-6.1477551 PG=C01 [X(C13H23N2O3P1S1)] 0 1.7601148334 1.1122237635 2.0412975538 0 1.9337548949 0.4518768598 0.2253943807 0 3.2103560639 0.8911669588 -0.6163301129 0 0.7388758662 0.9277610997 -0.8030258972 0 1.9301365201 -1.1319028153 0.0101503272 0 -2.6932920087 0.8573318826 0.4055665992 0 -2.3334915407 -0.9974724658 -1.0359341114 0 -4.5483177895 -0.6853605125 0.0159533981 0 -4.7296782508 -0.9436501861 1.5285527392 0 -4.8963882399 -1.9590066361 -0.7682936557 0 -5.482261103 0.4639641637 -0.4234152692 0 -3.1014285343 -0.2565849512 -0.2273900392 0 3.6156848596 2.3000893833 -0.7610283824 0 -0.5678827594 0.5240120364 -0.5881380786 0 -1.4339692603 1.2448973889 0.2279449564 0 -1.0701962286 -0.6061718952 -1.2138334981 0 5.1224696002 2.326088319 -0.5847618863 0 3.1390699593 2.7916165831 -2.1181476172 0 1.9287944959 -2.1164051851 1.0873612061 0 0.5089780072 -2.4749480553 1.4799550924 0 -5.7649025866 -1.2307189139 1.7345636893 0 -4.4932202625 -0.0495238239 2.1078329581 0 -4.0796220848 -1.7562680253 1.8667040293 0 -4.255831936 -2.7942551877 -0.4783618418 0 -5.9362992424 -2.2338718219 -0.5695439599 0 -4.7762251493 -1.8111735232 -1.843324395 0 -5.2578947802 1.3800853943 0.1253215413 0 -6.5237626721 0.1884541233 -0.2338728473 0 -5.3752781549 0.6667816956 -1.4932272187 0 3.1381784968 2.8683208238 0.0431457954 0 -1.0912405877 2.1371943227 0.7420170893 0 -0.4344038884 -1.2014105698 -1.8620215287 0 5.6030194213 1.7028520328 -1.3431314184 0 5.4920950267 3.3495778331 -0.6893274727 0 5.3988074918 1.9533870412 0.403007202 0 3.4223032515 3.8390359346 -2.2535301057 0 2.05456974 2.7068868156 -2.1992329365 0 3.5965628224 2.2006323355 -2.9154895 0 2.4656182267 -2.9682845842 0.6694540165 0 2.4917067052 -1.7204841036 1.9349348341 0 -0.053882764 -2.838189637 0.6177571637 0 0.5269149384 -3.2615930034 2.2397995996 0 -0.0049866036 -1.6064087041 1.8965093424 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7601,1.1122,2.0413;1.9338,.4519,.2254;3.2104,.8912,-.6163;.7389,.9278,-.803;1.9301,-1.1319,.0101;-2.6933,.8573,.4056;-2.3335,-.9975,-1.0359;-4.5483,-.6854,.016;-4.7297,-.9436,1.5286;-4.8964,-1.959,-.7683;-5.4823,.464,-.4234;-3.1014,-.2566,-.2274;3.6157,2.3001,-.761;-.5679,.524,-.5881;-1.434,1.2449,.2279;-1.0702,-.6062,-1.2138;5.1225,2.3261,-.5848;3.1391,2.7916,-2.1181;1.9288,-2.1164,1.0874;.509,-2.4749,1.48;-5.7649,-1.2307,1.7346;-4.4932,-.0495,2.1078;-4.0796,-1.7563,1.8667;-4.2558,-2.7943,-.4784;-5.9363,-2.2339,-.5695;-4.7762,-1.8112,-1.8433;-5.2579,1.3801,.1253;-6.5238,.1885,-.2339;-5.3753,.6668,-1.4932;3.1382,2.8683,.0431;-1.0912,2.1372,.742;-.4344,-1.2014,-1.862;5.603,1.7029,-1.3431;5.4921,3.3496,-.6893;5.3988,1.9534,.403;3.4223,3.839,-2.2535;2.0546,2.7069,-2.1992;3.5966,2.2006,-2.9155;2.4656,-2.9683,.6695;2.4917,-1.7205,1.9349;-.0539,-2.8382,.6178;.5269,-3.2616,2.2398;-.005,-1.6064,1.8965; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tebupirimfos CONF367 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 32 31 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 614 A 594 A 594 932 614 85 85 2006.2453540400 43 43 43 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 -0.0488745011 0.000000 1.940029 0.000000 3.035630 1.590970 0.000000 3.027727 1.646770 2.478792 0.000000 3.031595 1.598343 2.474722 2.514473 0.000000 4.751149 4.648271 5.991534 3.639427 5.048713 0.000000 5.538753 4.679846 5.871735 3.633210 4.392139 2.376485 0.000000 6.865104 6.584409 7.942433 5.588140 6.493828 2.443935 2.471707 0.000000 6.826928 6.931599 8.426816 6.232457 6.833309 2.941344 3.510157 1.545174 0.000000 7.850815 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4.755291 4.077499 5.012053 6.454115 6.065724 6.296769 7.089041 6.745201 5.773876 4.065386 3.804599 7.272978 7.840042 6.641061 7.656501 6.294553 7.114777 3.076404 2.499593 1.776199 1.772118 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9551,.8222,1.949;-2.006,.3778,.0612;-3.3795,-.1388,-.5536;-1.0126,-.8563,-.388;-1.5913,1.5181,-.9792;2.3531,-.9389,.9943;2.45,-.1797,-1.2556;4.5362,-.3662,.0568;4.8274,.6389,1.1937;5.183,.1289,-1.2451;5.1191,-1.7469,.4314;3.0204,-.501,-.0878;-4.1468,-1.2453,.044;.3605,-.7242,-.2704;1.0311,-1.0486,.9047;1.1232,-.2916,-1.3439;-5.6006,-.8115,.0211;-3.8604,-2.5051,-.7569;-1.2957,2.9016,-.6209;.1802,3.0699,-.3175;5.9077,.7374,1.3343;4.3819,.3055,2.1325;4.4261,1.628,.9529;4.7953,1.1068,-1.5371;6.2644,.2125,-1.1033;4.9939,-.5591,-2.0715;4.6784,-2.1176,1.3583;6.2018,-1.6682,.5654;4.9283,-2.4788,-.3591;-3.8109,-1.3628,1.0788;.4815,-1.3917,1.7754;.6468,-.0283,-2.2832;-5.9235,-.624,-1.006;-6.2305,-1.5973,.4465;-5.7371,.1006,.6045;-4.4143,-3.3475,-.3335;-2.7952,-2.7393,-.7384;-4.1708,-2.3704,-1.796;-1.6016,3.4741,-1.4968;-1.9159,3.1915,.2297;.7912,2.7459,-1.1624;.3948,4.1236,-.1172;.4596,2.4888,.5636; 0.5787393 0.1462880 0.1355527 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= 594 RedAO= T EigKep= 4.13D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 611 611 611 611 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37254833155 -1584.37254833164 -0.000000000098 -1584.37254833 2 1.579696101826e+03 -7.740158325445e+03 2.569893195749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0348 307.29 0.0049 0.000 83 86 -0.37829 84 86 -0.14460 85 86 0.57787 -1584.22427290 2 Singlet-A 4.5594 271.93 0.0005 0.000 83 87 -0.37118 84 87 -0.13976 85 87 0.58094 3 Singlet-A 4.7707 259.89 0.0218 0.000 83 86 0.35755 84 86 0.49142 85 86 0.35783 4 Singlet-A 4.8343 256.47 0.0012 0.000 83 86 -0.47437 84 86 0.48531 85 86 -0.19072 5 Singlet-A 5.2356 236.81 0.0084 0.000 82 86 -0.21980 83 87 0.34271 84 87 0.46508 85 87 0.32811 6 Singlet-A 5.3501 231.74 0.0119 0.000 82 86 0.18792 83 87 -0.41639 84 87 0.50854 85 87 -0.14314 7 Singlet-A 5.3524 231.64 0.0332 0.000 79 87 -0.14635 80 87 0.12847 82 86 0.59330 83 87 0.24789 85 87 0.17423 8 Singlet-A 5.7800 214.51 0.0002 0.000 81 86 0.69123 9 Singlet-A 5.9447 208.56 0.0585 0.000 83 88 0.16056 84 88 0.12123 85 88 0.62392 85 91 -0.12577 10 Singlet-A 6.0533 204.82 0.2839 0.000 79 86 0.11942 80 86 -0.11271 82 87 0.65557 PT16863S 2024-09-24T01:29:16.000 -88.81636 -77.21508 -19.18133 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0.61659 0.62299 0.63111 0.63460 0.64254 0.64804 0.65053 0.65512 0.66266 0.66429 0.66818 0.66900 0.67922 0.68364 0.68912 0.69435 0.69991 0.70464 0.70636 0.71279 0.71620 0.72160 0.72488 0.73312 0.73602 0.74184 0.74452 0.75299 0.75622 0.75895 0.76175 0.77477 0.77687 0.78505 0.78841 0.79579 0.79849 0.80647 0.82763 0.84884 0.85138 0.85382 0.86097 0.87021 0.89095 0.89428 0.90117 0.90711 0.91583 0.92599 0.94088 0.94636 0.95570 0.95810 0.96082 0.96764 0.97784 0.99287 0.99940 1.01191 1.01300 1.02325 1.03654 1.04880 1.05600 1.06419 1.06897 1.08484 1.09119 1.10361 1.11302 1.12464 1.13083 1.14539 1.16106 1.16704 1.17699 1.18107 1.20456 1.20608 1.22617 1.23753 1.25225 1.26248 1.27038 1.27630 1.28714 1.29478 1.30397 1.33261 1.35263 1.36872 1.38078 1.40530 1.41013 1.42572 1.43452 1.43600 1.44158 1.44981 1.45419 1.46588 1.46873 1.47515 1.48094 1.48540 1.48863 1.49799 1.50362 1.52976 1.53291 1.53805 1.54404 1.54967 1.55915 1.56038 1.57064 1.57438 1.57774 1.58618 1.59331 1.59784 1.60170 1.61200 1.62060 1.62254 1.63310 1.64154 1.64615 1.65247 1.65923 1.66024 1.66736 1.66863 1.67995 1.68361 1.69165 1.71196 1.71983 1.73941 1.75061 1.75108 1.76163 1.76369 1.76992 1.77173 1.77741 1.77892 1.78927 1.80062 1.81102 1.81990 1.83397 1.83623 1.84547 1.84626 1.85167 1.87833 1.88608 1.90839 1.91802 1.93104 1.94081 1.95136 1.95565 1.96559 1.97361 1.98225 1.99862 2.00401 2.00907 2.03612 2.04353 2.04518 2.05567 2.07113 2.07841 2.09461 2.09527 2.10650 2.11941 2.12851 2.14657 2.15184 2.19098 2.20487 2.21291 2.23809 2.25199 2.25687 2.28088 2.28339 2.29323 2.31699 2.32149 2.33024 2.34006 2.35474 2.37437 2.38693 2.40941 2.41614 2.44206 2.45121 2.45815 2.46689 2.46850 2.48819 2.49452 2.50032 2.51544 2.52153 2.52311 2.52544 2.53256 2.54737 2.54966 2.55683 2.56777 2.56871 2.57653 2.58542 2.58963 2.59550 2.60425 2.61238 2.61604 2.63703 2.65567 2.66205 2.67101 2.68183 2.69298 2.70155 2.70687 2.72019 2.73031 2.75117 2.75764 2.76772 2.77678 2.78452 2.79470 2.79896 2.81706 2.82698 2.83758 2.85056 2.86275 2.86617 2.87474 2.88359 2.88687 2.91983 2.92814 2.92995 2.93523 2.94335 2.95306 2.96609 2.98324 2.99949 3.00646 3.01539 3.01865 3.07157 3.08053 3.09592 3.11009 3.12681 3.13562 3.17565 3.18125 3.22271 3.25496 3.26883 3.27685 3.30304 3.33007 3.39819 3.41411 3.45673 3.48554 3.59984 3.64003 3.65217 3.70049 3.75968 3.77044 3.77174 3.78954 3.79314 3.80440 3.81333 3.82118 3.82673 3.82785 3.83610 3.84270 3.85697 3.87961 3.92810 3.97166 3.98212 3.98941 4.12837 4.15261 4.17510 4.19742 4.21922 4.28102 4.28634 4.30055 4.49966 4.52877 4.95777 5.06834 5.08817 5.09913 5.13052 5.14057 5.14902 5.33836 5.42957 5.52062 5.68133 7.25155 8.00224 13.96275 14.03174 14.03961 17.38050 17.40671 17.50048 23.75372 23.78761 23.81944 23.83206 23.89335 23.95381 23.96686 23.96873 23.97324 23.98388 23.99660 24.00362 24.07514 35.62406 35.70055 49.89548 49.91509 49.95011 163.37278 189.20238 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 S P O O O N N 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 H -0.049296 -0.392934 0.099026 -0.094573 -0.034068 0.074287 0.086301 0.507551 -0.501625 -0.607027 -0.480859 -0.790809 -0.029272 0.247606 -0.021157 0.050209 -0.508700 -0.493888 -0.288069 -0.384875 0.138001 0.162473 0.133961 0.144770 0.136520 0.146245 0.159855 0.137051 0.136413 0.200415 0.165337 0.156747 0.157123 0.146162 0.162134 0.142355 0.173409 0.157317 0.168160 0.198270 0.161201 0.147951 0.180298 -0.00000 -1.7756 0.2028 -1.1469 2.1235 -130.8312 -128.2450 -145.1858 6.2133 2.2246 -2.4697 3.9228 6.5090 -10.4318 6.2133 2.2246 -2.4697 -76.6353 32.1043 -16.8052 -31.1189 -27.9042 3.2958 -12.9914 -2.9035 -9.8722 9.2605 -8544.1066 -1682.4948 -977.7344 135.8470 43.2126 -1.5987 -32.4876 40.0136 -12.0006 -1756.3534 -1734.1401 -462.0798 -0.9908 2.6011 8.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Tebupirimfos CONF367 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.3725483 RMSD=5.143e-09 PG=C01 [X(C13H23N2O3P1S1)] 0 1.7601148334 1.1122237635 2.0412975538 0 1.9337548949 0.4518768598 0.2253943807 0 3.2103560639 0.8911669588 -0.6163301129 0 0.7388758662 0.9277610997 -0.8030258972 0 1.9301365201 -1.1319028153 0.0101503272 0 -2.6932920087 0.8573318826 0.4055665992 0 -2.3334915407 -0.9974724658 -1.0359341114 0 -4.5483177895 -0.6853605125 0.0159533981 0 -4.7296782508 -0.9436501861 1.5285527392 0 -4.8963882399 -1.9590066361 -0.7682936557 0 -5.482261103 0.4639641637 -0.4234152692 0 -3.1014285343 -0.2565849512 -0.2273900392 0 3.6156848596 2.3000893833 -0.7610283824 0 -0.5678827594 0.5240120364 -0.5881380786 0 -1.4339692603 1.2448973889 0.2279449564 0 -1.0701962286 -0.6061718952 -1.2138334981 0 5.1224696002 2.326088319 -0.5847618863 0 3.1390699593 2.7916165831 -2.1181476172 0 1.9287944959 -2.1164051851 1.0873612061 0 0.5089780072 -2.4749480553 1.4799550924 0 -5.7649025866 -1.2307189139 1.7345636893 0 -4.4932202625 -0.0495238239 2.1078329581 0 -4.0796220848 -1.7562680253 1.8667040293 0 -4.255831936 -2.7942551877 -0.4783618418 0 -5.9362992424 -2.2338718219 -0.5695439599 0 -4.7762251493 -1.8111735232 -1.843324395 0 -5.2578947802 1.3800853943 0.1253215413 0 -6.5237626721 0.1884541233 -0.2338728473 0 -5.3752781549 0.6667816956 -1.4932272187 0 3.1381784968 2.8683208238 0.0431457954 0 -1.0912405877 2.1371943227 0.7420170893 0 -0.4344038884 -1.2014105698 -1.8620215287 0 5.6030194213 1.7028520328 -1.3431314184 0 5.4920950267 3.3495778331 -0.6893274727 0 5.3988074918 1.9533870412 0.403007202 0 3.4223032515 3.8390359346 -2.2535301057 0 2.05456974 2.7068868156 -2.1992329365 0 3.5965628224 2.2006323355 -2.9154895 0 2.4656182267 -2.9682845842 0.6694540165 0 2.4917067052 -1.7204841036 1.9349348341 0 -0.053882764 -2.838189637 0.6177571637 0 0.5269149384 -3.2615930034 2.2397995996 0 -0.0049866036 -1.6064087041 1.8965093424 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7601,1.1122,2.0413;1.9338,.4519,.2254;3.2104,.8912,-.6163;.7389,.9278,-.803;1.9301,-1.1319,.0101;-2.6933,.8573,.4056;-2.3335,-.9975,-1.0359;-4.5483,-.6854,.016;-4.7297,-.9436,1.5286;-4.8964,-1.959,-.7683;-5.4823,.464,-.4234;-3.1014,-.2566,-.2274;3.6157,2.3001,-.761;-.5679,.524,-.5881;-1.434,1.2449,.2279;-1.0702,-.6062,-1.2138;5.1225,2.3261,-.5848;3.1391,2.7916,-2.1181;1.9288,-2.1164,1.0874;.509,-2.4749,1.48;-5.7649,-1.2307,1.7346;-4.4932,-.0495,2.1078;-4.0796,-1.7563,1.8667;-4.2558,-2.7943,-.4784;-5.9363,-2.2339,-.5695;-4.7762,-1.8112,-1.8433;-5.2579,1.3801,.1253;-6.5238,.1885,-.2339;-5.3753,.6668,-1.4932;3.1382,2.8683,.0431;-1.0912,2.1372,.742;-.4344,-1.2014,-1.862;5.603,1.7029,-1.3431;5.4921,3.3496,-.6893;5.3988,1.9534,.403;3.4223,3.839,-2.2535;2.0546,2.7069,-2.1992;3.5966,2.2006,-2.9155;2.4656,-2.9683,.6695;2.4917,-1.7205,1.9349;-.0539,-2.8382,.6178;.5269,-3.2616,2.2398;-.005,-1.6064,1.8965; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tebupirimfos CONF367 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 32 31 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 1 0 0 0 2 2 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1123 A 1003 A 1003 1441 1123 85 85 2006.2453540400 43 43 43 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 -0.0488745011 0.000000 1.940029 0.000000 3.035630 1.590970 0.000000 3.027727 1.646770 2.478792 0.000000 3.031595 1.598343 2.474722 2.514473 0.000000 4.751149 4.648271 5.991534 3.639427 5.048713 0.000000 5.538753 4.679846 5.871735 3.633210 4.392139 2.376485 0.000000 6.865104 6.584409 7.942433 5.588140 6.493828 2.443935 2.471707 0.000000 6.826928 6.931599 8.426816 6.232457 6.833309 2.941344 3.510157 1.545174 0.000000 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5.774426 4.755291 4.077499 5.012053 6.454115 6.065724 6.296769 7.089041 6.745201 5.773876 4.065386 3.804599 7.272978 7.840042 6.641061 7.656501 6.294553 7.114777 3.076404 2.499593 1.776199 1.772118 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9551,.8222,1.949;-2.006,.3778,.0612;-3.3795,-.1388,-.5536;-1.0126,-.8563,-.388;-1.5913,1.5181,-.9792;2.3531,-.9389,.9943;2.45,-.1797,-1.2556;4.5362,-.3662,.0568;4.8274,.6389,1.1937;5.183,.1289,-1.2451;5.1191,-1.7469,.4314;3.0204,-.501,-.0878;-4.1468,-1.2453,.044;.3605,-.7242,-.2704;1.0311,-1.0486,.9047;1.1232,-.2916,-1.3439;-5.6006,-.8115,.0211;-3.8604,-2.5051,-.7569;-1.2957,2.9016,-.6209;.1802,3.0699,-.3175;5.9077,.7374,1.3343;4.3819,.3055,2.1325;4.4261,1.628,.9529;4.7953,1.1068,-1.5371;6.2644,.2125,-1.1033;4.9939,-.5591,-2.0715;4.6784,-2.1176,1.3583;6.2018,-1.6682,.5654;4.9283,-2.4788,-.3591;-3.8109,-1.3628,1.0788;.4815,-1.3917,1.7754;.6468,-.0283,-2.2832;-5.9235,-.624,-1.006;-6.2305,-1.5973,.4465;-5.7371,.1006,.6045;-4.4143,-3.3475,-.3335;-2.7952,-2.7393,-.7384;-4.1708,-2.3704,-1.796;-1.6016,3.4741,-1.4968;-1.9159,3.1915,.2297;.7912,2.7459,-1.1624;.3948,4.1236,-.1172;.4596,2.4888,.5636; 0.5787393 0.1462880 0.1355527 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= 1003 RedAO= T EigKep= 2.43D-06 NBF= 1003 NBsUse= 1003 1.00D-06 EigRej= -1.00D+00 NBFU= 1003 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= 1099 1099 1099 1099 1099 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37850151253 -1584.46689967205 -0.088398159518 -1584.46335993317 0.003539738880 -1584.46926198331 -0.005902050140 -1584.46934091000 -0.000078926685 -1584.46936981317 -0.000028903176 -1584.46937111838 -0.000001305203 -1584.46937125166 -0.000000133279 -1584.46937128198 -0.000000030325 -1584.46937128263 -0.000000000645 -1584.46937128280 -0.000000000171 -1584.46937128262 0.000000000181 -1584.46937128 12 1.579366987554e+03 -7.740581638661e+03 2.570548800285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322079020 LenY= 11320816768 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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0.46342 0.46766 0.47160 0.47496 0.48084 0.48484 0.48910 0.49586 0.49618 0.49879 0.50317 0.50989 0.51897 0.52089 0.52385 0.52597 0.53339 0.53831 0.54218 0.54511 0.54745 0.55075 0.55561 0.55705 0.56555 0.56787 0.56965 0.57236 0.57675 0.57997 0.58354 0.58719 0.59281 0.59399 0.59872 0.60576 0.60733 0.60852 0.61213 0.61653 0.61934 0.62632 0.62993 0.63543 0.63574 0.63931 0.64302 0.64713 0.64951 0.65487 0.65771 0.66713 0.66927 0.67663 0.68562 0.68764 0.68981 0.69295 0.69875 0.70320 0.70569 0.71074 0.71210 0.71720 0.72109 0.72668 0.72949 0.73220 0.73470 0.74095 0.74574 0.75348 0.75577 0.75809 0.75992 0.76517 0.76978 0.77146 0.77680 0.79122 0.79307 0.79598 0.79988 0.81003 0.81192 0.82040 0.82212 0.82526 0.83249 0.83445 0.83902 0.84476 0.84611 0.84886 0.85645 0.86229 0.86331 0.86934 0.87454 0.88304 0.88606 0.89384 0.90263 0.90762 0.91298 0.91678 0.91868 0.92754 0.93490 0.94124 0.95040 0.95499 0.95978 0.97070 0.97508 0.97686 0.98583 0.98669 0.99571 1.00159 1.00315 1.00959 1.01284 1.01903 1.02433 1.02558 1.03370 1.03821 1.04735 1.05074 1.05691 1.06305 1.06774 1.07197 1.07477 1.07883 1.08513 1.09240 1.09631 1.10214 1.10679 1.11565 1.11782 1.12475 1.12945 1.13343 1.13871 1.14146 1.14637 1.15187 1.15635 1.16094 1.16147 1.16474 1.17307 1.17853 1.18129 1.18342 1.19155 1.19234 1.19517 1.20018 1.20411 1.20872 1.21130 1.21849 1.22360 1.22769 1.22882 1.23549 1.24091 1.24381 1.25484 1.25798 1.26002 1.26799 1.27151 1.27463 1.28272 1.28332 1.28546 1.29216 1.30094 1.30424 1.31022 1.31509 1.31839 1.32179 1.32623 1.33045 1.34065 1.34671 1.35350 1.35583 1.37093 1.37229 1.37376 1.38309 1.38436 1.38833 1.39249 1.39742 1.40260 1.40727 1.41612 1.42092 1.42731 1.42897 1.43292 1.43678 1.44291 1.45068 1.45711 1.45881 1.46591 1.47264 1.47776 1.48119 1.48683 1.48988 1.49839 1.50055 1.50533 1.50749 1.51509 1.51793 1.52317 1.52932 1.53417 1.54594 1.54935 1.56007 1.56571 1.56782 1.57464 1.57886 1.57973 1.58439 1.59464 1.60069 1.60912 1.61007 1.62254 1.62914 1.63278 1.64364 1.64651 1.66249 1.67281 1.69003 1.69555 1.70882 1.71194 1.72053 1.72332 1.74049 1.75326 1.76493 1.76953 1.77593 1.78502 1.79107 1.80003 1.80891 1.81380 1.81538 1.82233 1.83244 1.83981 1.85294 1.86149 1.86823 1.87414 1.87959 1.88251 1.90069 1.91221 1.91701 1.92027 1.92711 1.93333 1.93880 1.93908 1.95741 1.96001 1.96810 1.98074 1.98592 2.00014 2.00333 2.00858 2.02571 2.03577 2.05482 2.06630 2.07943 2.08583 2.08981 2.09587 2.10649 2.10890 2.11297 2.11390 2.12508 2.13486 2.13948 2.15161 2.15977 2.17374 2.17638 2.18659 2.18729 2.19490 2.20267 2.21615 2.22473 2.22559 2.23104 2.24693 2.26274 2.26627 2.27741 2.29062 2.29823 2.30724 2.30899 2.31871 2.32747 2.33628 2.34546 2.35982 2.36879 2.38759 2.39471 2.41046 2.42258 2.44004 2.45845 2.46812 2.48196 2.49173 2.50966 2.51343 2.54135 2.54909 2.56669 2.58848 2.60383 2.60852 2.63169 2.67343 2.67821 2.69825 2.70994 2.76110 2.76859 2.78185 2.79018 2.79470 2.80290 2.81508 2.82486 2.82593 2.83548 2.84546 2.85119 2.87535 2.88160 2.88563 2.89109 2.90182 2.90758 2.91024 2.91779 2.92539 2.92877 2.93965 2.95411 2.96445 2.96700 2.97130 2.97987 2.99292 3.00088 3.00313 3.01132 3.01602 3.01971 3.02262 3.03472 3.04202 3.05229 3.06648 3.07375 3.08049 3.09133 3.10382 3.10603 3.12257 3.12610 3.12952 3.13265 3.13448 3.14894 3.15489 3.15812 3.16589 3.17245 3.18256 3.18946 3.19927 3.21123 3.22221 3.23114 3.24094 3.24253 3.25116 3.25618 3.25922 3.26259 3.26800 3.28091 3.28414 3.28546 3.29316 3.30044 3.30857 3.31089 3.32978 3.33105 3.34087 3.34664 3.35084 3.35790 3.36631 3.38096 3.39343 3.40595 3.40863 3.42844 3.43883 3.44145 3.44944 3.46858 3.48490 3.50254 3.52982 3.54006 3.55396 3.55574 3.56672 3.57770 3.59428 3.60773 3.61219 3.62109 3.62569 3.63808 3.64464 3.64968 3.65394 3.66008 3.67546 3.68474 3.69550 3.70391 3.72203 3.73805 3.75109 3.76697 3.77344 3.79478 3.79837 3.80765 3.83864 3.84542 3.85234 3.86018 3.86818 3.87158 3.87792 3.88870 3.90482 3.91134 3.92175 3.92725 3.94749 3.95674 3.96863 3.97034 3.97915 3.97937 3.98794 4.00588 4.02781 4.04378 4.05989 4.07390 4.07909 4.10547 4.14183 4.15203 4.16149 4.17054 4.18526 4.20184 4.21376 4.22531 4.24998 4.25387 4.25997 4.27402 4.28112 4.29546 4.29984 4.30203 4.30991 4.31720 4.32231 4.32483 4.33264 4.33786 4.34232 4.34431 4.35098 4.36050 4.36594 4.36806 4.37308 4.37447 4.39297 4.40048 4.40119 4.40572 4.41410 4.42347 4.43450 4.43824 4.44086 4.45928 4.46746 4.48685 4.50655 4.50870 4.51377 4.52028 4.52204 4.52682 4.52979 4.54334 4.55108 4.55529 4.55791 4.56822 4.58376 4.58894 4.59905 4.60266 4.61612 4.62923 4.63574 4.64444 4.64748 4.66037 4.66543 4.69210 4.70041 4.70702 4.71906 4.73932 4.74221 4.75000 4.75694 4.76655 4.77622 4.79912 4.80479 4.83567 4.84189 4.84954 4.85661 4.88175 4.88630 4.91164 4.92360 4.92638 4.95282 4.95876 5.02614 5.11427 5.11802 5.12207 5.15402 5.16444 5.17441 5.19251 5.20721 5.23764 5.25941 5.27231 5.31602 5.33608 5.34533 5.38013 5.39962 5.42660 5.43616 5.45316 5.46955 5.47144 5.47567 5.48230 5.50052 5.51487 5.55251 5.56984 5.58529 5.60619 5.62473 5.66528 5.68416 5.69322 5.73022 5.75409 5.76283 5.76361 5.77315 5.78480 5.78781 5.80920 5.81142 5.81420 5.81890 5.82340 5.83002 5.85944 5.86478 5.89904 5.91569 5.93974 5.94662 5.95768 5.97663 6.00625 6.02908 6.29522 6.30057 6.32044 6.37083 6.41287 6.49467 6.77206 7.00794 7.12239 7.15963 7.20181 7.20536 7.21529 7.22859 7.23654 7.26636 7.27122 7.27246 7.28163 7.28923 7.31074 7.33422 7.34835 7.35488 7.38684 7.40734 7.41873 7.43276 7.45708 7.47100 7.48648 7.51001 7.51972 7.58630 7.61006 7.64724 7.65687 7.66324 7.68001 7.69945 7.70879 7.76022 7.77287 7.77971 7.87609 7.88104 7.89455 7.91176 7.96762 7.97869 7.98042 7.98845 8.01476 8.03331 8.06888 8.10231 8.11434 8.14871 8.19350 8.21731 8.22894 8.24320 8.25154 8.30815 8.35005 8.36078 8.38011 8.38781 8.48203 8.49041 8.51495 8.53785 8.69549 8.74342 8.82649 10.39045 10.43699 10.52319 10.56640 10.71745 10.73524 11.07044 11.14512 11.27289 11.73819 14.26926 14.31716 14.35086 14.38884 14.40580 14.40943 14.44377 14.45181 14.46163 14.56327 14.58493 14.62192 14.67070 14.76463 14.85279 14.89177 14.93088 15.03820 17.50947 17.57283 17.78800 24.20538 24.23664 24.27889 24.38560 24.40886 24.43499 24.48394 24.52567 24.52847 24.54528 25.10743 25.21168 25.58332 36.29969 36.37564 50.17598 50.20730 50.24811 164.42546 189.40470 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 S P O O O N N 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 H -0.733526 1.205680 -0.459445 -0.685678 -0.492268 -0.942676 -0.841111 -0.426744 -0.429805 -0.214364 -0.420319 0.774944 0.188477 0.676646 0.444000 0.007627 -0.468619 -0.438816 0.083537 -0.512333 0.144846 0.161363 0.148752 0.145728 0.136860 0.144531 0.163512 0.145953 0.144091 0.175433 0.180362 0.172108 0.159395 0.154899 0.147888 0.157624 0.169877 0.164036 0.154995 0.183505 0.176234 0.155656 0.197145 -0.00000 -1.8343 0.1471 -1.2943 2.2498 -130.3882 -127.9770 -144.2565 6.1001 2.6571 -2.4824 3.8190 6.2302 -10.0493 6.1001 2.6571 -2.4824 -79.1942 30.7592 -17.1500 -31.2381 -26.7586 1.9755 -13.9694 -2.4710 -9.8451 9.2077 -8539.1452 -1686.3010 -976.5880 130.0009 45.7770 -1.5285 -31.2602 40.6887 -12.4740 -1754.8620 -1728.9572 -461.1234 -1.3718 3.1614 7.7992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Tebupirimfos CONF367 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.4693713 RMSD=2.599e-09 Dipole=0.7713143,-0.1327315,-0.4134283 Quadrupole=1.2887618,3.8592552,-5.148017,2.153537,-2.9488201,-5.9737105 PG=C01 [X(C13H23N2O3P1S1)] 0 1.7601148334 1.1122237635 2.0412975538 0 1.9337548949 0.4518768598 0.2253943807 0 3.2103560639 0.8911669588 -0.6163301129 0 0.7388758662 0.9277610997 -0.8030258972 0 1.9301365201 -1.1319028153 0.0101503272 0 -2.6932920087 0.8573318826 0.4055665992 0 -2.3334915407 -0.9974724658 -1.0359341114 0 -4.5483177895 -0.6853605125 0.0159533981 0 -4.7296782508 -0.9436501861 1.5285527392 0 -4.8963882399 -1.9590066361 -0.7682936557 0 -5.482261103 0.4639641637 -0.4234152692 0 -3.1014285343 -0.2565849512 -0.2273900392 0 3.6156848596 2.3000893833 -0.7610283824 0 -0.5678827594 0.5240120364 -0.5881380786 0 -1.4339692603 1.2448973889 0.2279449564 0 -1.0701962286 -0.6061718952 -1.2138334981 0 5.1224696002 2.326088319 -0.5847618863 0 3.1390699593 2.7916165831 -2.1181476172 0 1.9287944959 -2.1164051851 1.0873612061 0 0.5089780072 -2.4749480553 1.4799550924 0 -5.7649025866 -1.2307189139 1.7345636893 0 -4.4932202625 -0.0495238239 2.1078329581 0 -4.0796220848 -1.7562680253 1.8667040293 0 -4.255831936 -2.7942551877 -0.4783618418 0 -5.9362992424 -2.2338718219 -0.5695439599 0 -4.7762251493 -1.8111735232 -1.843324395 0 -5.2578947802 1.3800853943 0.1253215413 0 -6.5237626721 0.1884541233 -0.2338728473 0 -5.3752781549 0.6667816956 -1.4932272187 0 3.1381784968 2.8683208238 0.0431457954 0 -1.0912405877 2.1371943227 0.7420170893 0 -0.4344038884 -1.2014105698 -1.8620215287 0 5.6030194213 1.7028520328 -1.3431314184 0 5.4920950267 3.3495778331 -0.6893274727 0 5.3988074918 1.9533870412 0.403007202 0 3.4223032515 3.8390359346 -2.2535301057 0 2.05456974 2.7068868156 -2.1992329365 0 3.5965628224 2.2006323355 -2.9154895 0 2.4656182267 -2.9682845842 0.6694540165 0 2.4917067052 -1.7204841036 1.9349348341 0 -0.053882764 -2.838189637 0.6177571637 0 0.5269149384 -3.2615930034 2.2397995996 0 -0.0049866036 -1.6064087041 1.8965093424