Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization Fenpyroximate_E CONF45 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 96 96 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H19N3O4)] C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 346.23169999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0125,-1.0426;.7641,2.0597,.7442;-5.0493,-1.6063,.3967;-5.2078,-.6134,-1.5938;3.4008,-1.0185,-.8726;4.6268,-.8019,-.3768;1.8749,2.818,.9843;3.2779,.9384,.1317;2.5607,-.0164,-.5752;4.5779,.3718,.2102;5.774,.961,.8661;3.1035,-2.2388,-1.5856;2.9705,2.2398,.6821;-1.5708,1.9188,.7746;.4127,-.9514,-.5557;-.399,2.7657,1.1643;-2.1689,2.0709,-.4722;-2.0318,.9239,1.6299;-3.6539,.2358,-.0068;-3.203,1.2383,-.8616;-3.0675,.0885,1.2486;-.648,-1.281,-1.3853;.5565,-1.5354,.6937;-1.5712,-2.2231,-.9587;-.3719,-2.4853,1.1;-1.4345,-2.8357,.2799;-4.709,-.683,-.4922;5.5952,1.1547,1.9243;6.6248,.2869,.7854;6.053,1.9105,.4066;2.6947,-2.9986,-.9204;2.3956,-2.0477,-2.388;4.0255,-2.6097,-2.0231;3.8315,2.861,.9033;-.4476,3.7422,.6758;-.3781,2.924,2.2464;-1.8203,2.8435,-1.1462;-1.575,.7976,2.6036;-3.6483,1.3642,-1.8391;-3.3967,-.6816,1.9316;-.747,-.8083,-2.3541;1.3736,-1.2646,1.3506;-2.3998,-2.481,-1.6055;-.26,-2.9472,2.0721;-2.1547,-3.574,.6054;-5.7327,-2.1885,.0294; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461161/Gau-2174338.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461161/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenpyroximate_E CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3416 1.3825 1.3662 1.424 1.3261 0.9699 1.2113 1.3401 1.341 1.4443 1.3132 1.2752 1.3877 1.4203 1.446 1.486 1.0905 1.0885 1.0911 1.0895 1.087 1.0858 1.0845 1.4973 1.3912 1.3907 1.3863 1.3867 1.093 1.0938 1.3836 1.0829 1.3842 1.0829 1.3925 1.3934 1.4809 1.0815 1.0807 1.3864 1.0824 1.389 1.0828 1.3886 1.0823 1.3872 1.082 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.62 109.6989 110.1766 111.7347 120.4997 127.7267 106.008 113.9043 103.106 134.6881 122.1769 120.8062 131.293 107.6568 111.464 121.445 127.088 111.512 110.5439 111.4061 108.0618 107.2183 107.9346 111.4093 110.4824 108.2265 109.2122 109.0473 108.3978 132.9169 111.9617 115.1147 120.5249 120.2622 119.1347 116.3227 122.4483 121.2284 106.3823 110.3237 110.3624 110.7445 110.7549 108.283 120.518 119.8256 119.6557 120.6916 119.7744 119.5336 119.5318 118.4349 121.9762 120.1645 119.4766 120.354 119.9528 118.9377 121.1025 119.1382 120.1186 120.7429 118.8307 121.3034 119.8659 120.5765 119.199 120.2237 120.7825 119.051 120.1653 119.4315 120.2654 120.3014 122.952 113.2751 123.7694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 68.918 -117.5085 -154.9069 25.3601 177.5529 175.8032 55.6321 -63.9917 0.064 -179.278 -1.8423 -179.7439 176.4677 1.5309 -5.8184 179.2448 93.1994 -145.2152 -26.6791 -84.3359 37.2494 155.7855 1.4327 -179.1557 0.1362 -178.8599 -174.7961 -0.5864 3.1857 177.3954 -0.5379 -179.9087 -178.8428 1.7864 19.6898 -161.3384 -162.6326 16.3391 -120.8709 -0.6322 119.3758 58.4427 178.6814 -61.3106 -89.8422 30.0563 150.2068 86.9143 -153.1872 -33.0367 176.353 -3.3415 -0.4397 179.8658 -176.4818 3.3149 0.3195 -179.8838 179.5721 -0.2093 -0.6914 179.5271 -179.0651 0.9362 1.2148 -178.7839 -0.1108 -179.3068 179.5841 0.3882 0.3505 179.3925 -179.4467 -0.4047 0.781 179.9699 -176.5258 2.6631 -0.899 -179.9199 176.309 -2.7119 179.22 -0.1158 1.9825 -177.3533 -0.3352 179.9824 179.4448 -0.2375 -0.7257 179.6769 179.273 -0.3244 0.809 -179.6626 -179.5119 0.0165 -0.2706 -179.7988 179.3223 -0.2059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 735 A 708 A 1124 735 2503.7240437047 46 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= 708 RedAO= T EigKep= 1.28D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.78D-07 NBFU= 704 Berny optimization. local minimum Step number 23 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00307 0.00489 0.00909 0.01001 0.01551 0.01702 0.01715 0.01776 0.01805 0.01890 0.02029 0.02061 0.02192 0.02215 0.02229 0.02235 0.02242 0.02246 0.02250 0.02253 0.02260 0.02261 0.02262 0.02266 0.02283 0.02302 0.02351 0.02430 0.02496 0.02638 0.02769 0.03212 0.03842 0.05071 0.06851 0.06982 0.07216 0.07361 0.07426 0.07648 0.07871 0.09108 0.11431 0.14286 0.14886 0.15912 0.15966 0.15993 0.15998 0.15998 0.15999 0.16000 0.16001 0.16002 0.16005 0.16011 0.16014 0.16040 0.16066 0.16109 0.16206 0.20480 0.21222 0.22003 0.22010 0.22125 0.22985 0.23574 0.23900 0.24117 0.24329 0.24814 0.24936 0.25001 0.25015 0.25095 0.25353 0.25673 0.26254 0.27137 0.28873 0.32922 0.33520 0.34222 0.34386 0.34491 0.34702 0.34761 0.34900 0.35018 0.35181 0.35234 0.35328 0.35642 0.35652 0.35663 0.35699 0.35728 0.35770 0.35808 0.35842 0.35917 0.36320 0.38741 0.39237 0.40113 0.41137 0.42954 0.43072 0.43308 0.43532 0.44729 0.46942 0.47240 0.47305 0.47616 0.47670 0.47952 0.48119 0.48408 0.49572 0.53156 0.53416 0.54511 0.57104 0.58929 0.59472 0.65535 0.83256 0.98301 4.98983 -2.59519946e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.56219 2.64967 2.65343 2.73146 2.54901 1.83598 2.30769 2.57580 2.55024 2.75087 2.50820 2.42826 2.64483 2.70200 2.73539 2.82129 2.06633 2.06158 2.06717 2.06322 2.05755 2.05623 2.05286 2.84012 2.64210 2.64268 2.62717 2.62787 2.06578 2.06660 2.62566 2.04885 2.62392 2.04857 2.64451 2.64734 2.79945 2.04602 2.04318 2.63101 2.04639 2.63733 2.04656 2.63743 2.04840 2.63418 2.04844 2.04743 2.06472 1.91055 1.89424 1.94818 2.11171 2.22214 1.84452 1.97248 1.80352 2.35469 2.12474 2.09393 2.30378 1.88120 1.94694 2.11288 2.22332 1.93884 1.92200 1.93820 1.89464 1.87547 1.89316 1.93065 1.90642 1.88881 1.91064 1.91704 1.91005 2.33080 1.94640 2.00579 2.10470 2.09452 2.08317 2.02489 2.13408 2.12413 1.85831 1.90689 1.90486 1.94239 1.94103 1.90926 2.10159 2.08794 2.09362 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-0.00001 0.00002 -0.00014 -0.00022 0.00009 0.00007 -0.00004 0.00019 0.00017 0.00017 -0.00005 -0.00008 -0.00010 -0.00012 0.00000 0.00007 0.00002 0.00009 -0.00046 -0.00045 -0.00047 -0.00048 -0.00048 -0.00049 0.00009 0.00007 -0.00002 -0.00005 0.00005 -0.00002 0.00011 0.00004 -0.00005 -0.00002 -0.00009 -0.00007 -0.00016 -0.00013 -0.00010 -0.00007 -0.00011 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 -0.00017 -0.00014 -0.00017 -0.00009 -0.00007 -0.00009 0.00009 0.00007 0.00001 -0.00001 -0.00008 -0.00007 -0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00004 -0.00009 -0.00012 -0.00013 -0.00015 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 2.56218 2.64967 2.65349 2.73142 2.54904 1.83598 2.30767 2.57582 2.55023 2.75086 2.50819 2.42827 2.64482 2.70201 2.73537 2.82129 2.06633 2.06158 2.06717 2.06322 2.05754 2.05623 2.05287 2.84013 2.64209 2.64268 2.62716 2.62787 2.06578 2.06661 2.62566 2.04885 2.62392 2.04857 2.64450 2.64734 2.79945 2.04602 2.04318 2.63102 2.04639 2.63733 2.04656 2.63743 2.04840 2.63418 2.04844 2.04743 2.06473 1.91056 1.89423 1.94816 2.11168 2.22219 1.84452 1.97247 1.80353 2.35470 2.12473 2.09400 2.30370 1.88120 1.94693 2.11288 2.22334 1.93884 1.92199 1.93820 1.89464 1.87547 1.89317 1.93064 1.90642 1.88882 1.91065 1.91705 1.91003 2.33083 1.94637 2.00578 2.10473 2.09449 2.08316 2.02490 2.13407 2.12413 1.85832 1.90691 1.90487 1.94239 1.94101 1.90926 2.10160 2.08794 2.09362 2.10435 2.08703 2.09176 2.09027 2.06812 2.12373 2.09484 2.10081 2.08740 2.09210 2.09241 2.09851 2.07571 2.08630 2.12117 2.07075 2.10373 2.10871 2.10252 2.08309 2.09750 2.10529 2.07972 2.09814 2.08782 2.09683 2.09844 2.12643 1.98393 2.17276 1.24855 -2.00567 -2.73781 0.41761 -3.13745 -3.12608 1.05762 -1.02935 0.01085 -3.11819 -0.02860 -3.12223 3.07707 0.02331 -0.11623 3.11320 1.56963 -2.60938 -0.53123 -1.51588 0.58829 2.66644 0.02273 -3.12758 0.00435 -3.11400 -3.04762 -0.00845 0.07034 3.10951 -0.00921 -3.14141 -3.13113 0.01986 0.25476 -2.91068 -2.91387 0.20387 -2.09775 0.00185 2.09920 1.03364 3.13324 -1.05260 -1.65545 0.42099 2.55452 1.44305 -2.76370 -0.63017 3.09496 -0.03788 -0.00382 -3.13665 -3.09428 0.03683 0.00475 3.13586 -3.13979 -0.00141 -0.01193 3.12644 -3.13831 0.00306 0.01788 -3.12393 -0.00296 -3.12708 3.12985 0.00573 0.00110 3.12322 -3.12998 -0.00786 0.00882 3.13308 -3.08415 0.04011 -0.00789 -3.12994 3.08349 -0.03857 3.09991 -0.02874 0.00792 -3.12073 -0.00265 3.12651 -3.14095 -0.01180 -0.00939 3.14117 3.13242 -0.00020 0.01079 3.13735 -3.11826 0.00830 -0.00467 -3.13121 3.12786 0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000012 0.001234 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.282871e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3559 1.4021 1.4041 1.4454 1.3489 0.9716 1.2212 1.3631 1.3495 1.4557 1.3273 1.285 1.3996 1.4298 1.4475 1.493 1.0935 1.0909 1.0939 1.0918 1.0888 1.0881 1.0863 1.5029 1.3981 1.3984 1.3902 1.3906 1.0932 1.0936 1.3894 1.0842 1.3885 1.0841 1.3994 1.4009 1.4814 1.0827 1.0812 1.3923 1.0829 1.3956 1.083 1.3957 1.084 1.3939 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.2995 109.4667 108.5318 111.6222 120.9922 127.3195 105.683 113.0148 103.3343 134.9138 121.7388 119.9732 131.9966 107.7849 111.5514 121.0593 127.3871 111.0872 110.1227 111.0505 108.5547 107.4565 108.4703 110.6181 109.2299 108.2207 109.4718 109.8383 109.4378 133.5448 111.5204 114.9233 120.5906 120.007 119.3567 116.0177 122.2739 121.7035 106.4734 109.2569 109.1405 111.2906 111.2129 109.3928 120.4125 119.63 119.9556 120.5702 119.578 119.849 119.7639 118.4949 121.6804 120.0254 120.3677 119.5993 119.869 119.8861 120.2355 118.9295 119.5364 121.5338 118.6455 120.5346 120.82 120.4659 119.3523 120.178 120.6244 119.1588 120.2148 119.623 120.1392 120.2322 121.8359 113.6711 124.4887 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 71.5448 -114.9037 -156.8698 23.9231 -179.7606 -179.1216 60.5877 -58.9868 0.6246 -178.6546 -1.6332 -178.8838 176.3029 1.3318 -6.6609 178.3679 89.9597 -149.4804 -30.4103 -86.8259 33.7341 152.8041 1.2976 -179.2007 0.2502 -178.4162 -174.6188 -0.4831 4.024 178.1596 -0.5254 -179.9881 -179.3952 1.142 14.6059 -166.7621 -166.9471 11.6849 -120.1855 0.1131 120.2822 59.2312 179.5298 -60.3011 -94.8408 24.1291 146.3726 82.6855 -158.3446 -36.1011 177.3228 -2.1744 -0.2195 -179.7167 -177.2844 2.1142 0.2724 179.6711 -179.8957 -0.0826 -0.6837 179.1294 -179.8122 0.1756 1.0253 -178.9868 -0.1692 -179.1675 179.3264 0.3282 0.0637 178.9475 -179.3333 -0.4495 0.506 179.5119 -176.7063 2.2997 -0.4531 -179.3329 176.6678 -2.212 177.617 -1.64 0.4608 -178.7962 -0.1526 179.1369 -179.9619 -0.6724 -0.5388 179.9757 179.4734 -0.0121 0.6193 179.7582 -178.6643 0.4746 -0.2675 -179.4056 179.2126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0547322980 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0125,-1.0426;.7641,2.0597,.7442;-5.0493,-1.6063,.3967;-5.2078,-.6134,-1.5938;3.4008,-1.0185,-.8726;4.6268,-.8019,-.3768;1.8749,2.818,.9843;3.2779,.9384,.1317;2.5607,-.0164,-.5752;4.5779,.3718,.2102;5.774,.961,.8661;3.1035,-2.2388,-1.5856;2.9705,2.2398,.6821;-1.5708,1.9189,.7746;.4127,-.9514,-.5557;-.399,2.7657,1.1643;-2.1689,2.0709,-.4722;-2.0318,.9239,1.6299;-3.6539,.2358,-.0068;-3.203,1.2383,-.8616;-3.0675,.0885,1.2486;-.648,-1.281,-1.3853;.5566,-1.5354,.6937;-1.5712,-2.2231,-.9587;-.3719,-2.4853,1.1;-1.4344,-2.8357,.2799;-4.709,-.683,-.4922;5.5952,1.1547,1.9243;6.6248,.2869,.7854;6.053,1.9105,.4066;2.6948,-2.9986,-.9204;2.3956,-2.0477,-2.3881;4.0255,-2.6097,-2.0231;3.8315,2.861,.9033;-.4476,3.7422,.6758;-.3781,2.924,2.2464;-1.8203,2.8435,-1.1462;-1.575,.7976,2.6036;-3.6483,1.3642,-1.8391;-3.3967,-.6816,1.9316;-.747,-.8083,-2.3541;1.3736,-1.2646,1.3506;-2.3998,-2.481,-1.6055;-.26,-2.9472,2.0721;-2.1547,-3.574,.6054;-5.7327,-2.1885,.0294; 0.000000 2.788770 0.000000 6.705556 6.881572 0.000000 6.561707 6.948031 2.230045 0.000000 2.332661 4.363637 8.565069 8.648202 0.000000 3.480450 4.936147 9.740215 9.911363 1.340085 0.000000 3.528040 1.366205 8.237980 8.281613 4.527156 4.746496 0.000000 2.486581 2.819860 8.711371 8.797267 2.202977 2.259798 2.495659 0.000000 1.341650 3.046094 7.834785 7.857641 1.341044 2.219280 3.307003 1.387722 0.000000 3.527274 4.204635 9.830073 9.999208 2.119197 1.313221 3.726837 1.420272 2.199267 0.000000 4.957865 5.130451 11.133562 11.363545 3.545943 2.443084 4.320428 2.602051 3.654922 1.485966 0.000000 2.914250 5.420150 8.414135 8.468719 1.444289 2.417940 5.803914 3.615833 2.500935 3.494885 4.835431 0.000000 3.290533 2.214632 8.898954 8.955711 3.635695 3.621600 1.275211 1.446001 2.615153 2.509071 3.086884 5.021722 0.000000 3.910437 2.339347 4.966848 5.024861 6.004815 6.865720 3.567238 4.988431 4.757749 6.365384 7.407610 6.686243 4.553594 0.000000 1.382508 3.298450 5.582955 5.725514 3.005590 4.220530 4.326411 3.500445 2.342709 4.436917 5.867087 3.155733 4.272927 3.733915 0.000000 3.935217 1.423997 6.428719 6.492258 5.736496 6.353046 2.281629 4.233790 4.418786 5.604502 6.438376 6.698854 3.444281 1.497338 4.175370 0.000000 4.089114 3.175287 4.751174 4.206933 6.381731 7.378609 4.362538 5.595987 5.170747 6.990857 8.131039 6.900151 5.270180 1.391165 3.975681 2.508659 0.000000 4.374995 3.145086 4.126497 4.779349 6.288750 7.165330 4.389396 5.517053 5.180487 6.782945 7.843234 6.834742 5.258639 1.390666 3.777446 2.504946 2.398565 0.000000 5.070109 4.838316 2.345911 2.377879 7.217415 8.353625 6.182024 6.968673 6.245581 8.235749 9.495986 7.367395 6.955093 2.789720 4.271732 4.285545 2.406133 2.404851 0.000000 4.679897 4.357877 3.617182 2.825603 6.978707 8.105682 5.629155 6.563378 5.905550 7.901961 9.145954 7.237784 6.441887 2.409229 4.238039 3.781467 1.383556 2.770923 1.392504 0.000000 4.935736 4.338335 2.743275 3.626630 6.896606 7.914308 5.652196 6.498749 5.917196 7.720761 8.892717 7.178436 6.434797 2.411425 4.055656 3.780879 2.774607 1.384187 1.393351 2.406911 0.000000 2.352229 4.205823 4.759552 4.613138 4.089504 5.391617 5.364836 4.758070 3.542689 5.708489 7.165010 3.876978 5.455558 3.969361 1.386326 4.789362 3.792420 3.983480 3.638207 3.626129 3.829746 0.000000 2.427208 3.601414 5.614159 6.269788 3.287876 4.272083 4.557919 3.720387 2.816717 4.476860 5.786524 3.489573 4.480977 4.057575 1.386665 4.430979 4.668305 3.691095 4.621201 4.924034 4.009798 2.416205 0.000000 3.627041 5.166825 3.783454 4.027277 5.116576 6.385433 6.408105 5.890507 4.699902 6.775805 8.211052 4.716599 6.575474 4.490007 2.390747 5.546991 4.362650 4.100809 3.360019 3.827926 3.529058 1.386389 2.780451 0.000000 3.675753 4.698333 4.810980 5.843503 4.502849 5.477350 5.760822 5.097114 4.183498 5.784043 7.050129 4.399032 5.802840 4.576047 2.389551 5.251463 5.143998 3.828731 4.404656 5.072292 3.730011 2.775531 1.389048 2.396959 0.000000 4.148899 5.386439 3.819952 4.763104 5.292429 6.426969 6.588782 6.039191 4.963901 6.814758 8.168271 4.942608 6.732424 4.782126 2.767809 5.764470 5.017944 4.039020 3.800240 4.585582 3.486508 2.410122 2.413724 1.388555 1.387200 0.000000 6.074302 6.245437 1.326066 1.211298 8.125591 9.337215 7.601580 8.173618 7.300596 9.372912 10.697715 8.040569 8.300359 4.268769 5.129080 5.763051 3.746504 3.775231 1.480857 2.468963 2.513908 4.200849 5.464300 3.526330 4.959208 3.994062 0.000000 5.346699 5.054833 11.102356 11.498158 4.166595 3.171861 4.182277 2.937720 4.102107 2.141440 1.090517 5.481201 3.099930 7.297787 6.119168 6.253316 8.177079 7.636212 9.493122 9.229097 8.754201 7.474156 5.842841 8.430825 7.038134 8.248813 10.742090 0.000000 5.634915 6.123106 11.833002 12.102943 3.853229 2.555043 5.385920 3.471855 4.296580 2.127911 1.088454 4.939696 4.144665 8.356523 6.474738 7.458032 9.060589 8.721011 10.309303 10.010140 9.705385 7.750060 6.336617 8.747397 7.532441 8.657793 11.446716 1.763516 0.000000 5.325416 5.301772 11.646002 11.712257 4.153267 3.163049 4.314407 2.953273 4.107726 2.140587 1.091107 5.466747 3.112235 7.632694 6.397615 6.552428 8.270325 8.236155 9.858976 9.366602 9.338749 7.635406 6.493660 8.779507 7.815587 8.865901 11.106491 1.756182 1.762571 0.000000 3.296761 5.664338 7.977680 8.282065 2.102777 2.975538 6.175207 4.116681 3.005110 4.022965 5.324656 1.089473 5.484932 6.726762 3.087392 6.866172 7.039642 6.650594 7.183390 7.262059 6.887512 3.786844 3.052573 4.336061 3.708027 4.303194 7.769198 5.809847 5.399031 6.094111 0.000000 2.673149 5.416946 7.960902 7.778112 2.089560 3.251991 5.942951 4.005516 2.727582 4.167415 5.572739 1.087004 5.304552 6.439558 2.913975 6.602840 6.439584 6.676527 6.890623 6.668657 6.901690 3.294908 3.625167 4.220123 4.474022 4.733725 7.478729 6.252090 5.779916 6.070742 1.774242 0.000000 3.888233 6.332298 9.445284 9.456327 2.060570 2.517989 6.567328 4.217964 3.311699 3.765970 4.914772 1.085809 5.652291 7.723553 4.237389 7.657065 7.917345 7.907051 8.434140 8.270791 8.264018 4.900317 4.535265 5.710102 5.394968 5.930046 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0.3804136 0.1274570 0.1067586 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= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.01D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.55D-07 NBFU= 705 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= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. 1 -1.29961519e-01 -8.71792883e-01 1.14767627e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002928727 0.007977737 -0.008805722 -0.007770880 -0.013172011 -0.005179680 -0.003964007 -0.011282212 0.011896514 -0.008389026 -0.000635743 -0.015347129 -0.007983966 -0.008571081 -0.007109017 0.016639556 -0.009484650 0.000009790 0.004453008 0.017382871 0.007003003 -0.000699245 0.006107814 0.003214214 -0.001679915 0.003673467 0.002308543 0.005205553 0.010906790 0.006992751 0.003657899 0.001085350 0.001571843 -0.001138739 -0.006881617 -0.004703450 0.013290394 -0.004595858 -0.003444252 0.001495606 0.000953363 0.000727879 -0.005069114 -0.005547356 0.001901904 -0.011203158 0.006309953 0.003903608 0.000540193 0.003606736 -0.003552419 0.000938524 -0.000788450 0.004747877 -0.002376505 -0.001579339 -0.001061009 -0.000573156 0.002745645 -0.004935625 -0.000161815 -0.003003037 0.004898518 -0.001427822 0.001594259 -0.004196913 0.003466358 0.000749161 0.004063117 -0.003305405 -0.001600303 -0.003539118 0.000293379 -0.002129737 0.004304821 -0.002954288 -0.003522270 0.001473836 0.010076550 0.009350664 0.004421155 -0.000996392 0.000396624 0.001892130 0.001067290 -0.001659628 -0.000546741 -0.000035055 0.001927489 -0.001068999 -0.001095736 -0.000398931 0.001824839 -0.001973214 0.001952062 -0.000135713 0.001902874 -0.000096840 -0.000274427 0.000980827 0.000277292 0.000650556 0.001706473 0.000100027 -0.001548227 0.001847492 -0.000928602 0.000819735 0.000807298 0.000744923 -0.000464414 0.000882663 -0.000012455 0.000638727 -0.001241972 -0.001273357 -0.000560510 -0.001196026 -0.001163862 -0.001009541 0.001130776 0.001044991 -0.000072558 0.000979020 0.001059728 -0.001279003 -0.001370905 0.000046174 -0.000436388 0.000083534 -0.000543680 0.001397053 -0.001037645 -0.000759216 0.000459581 -0.000872556 -0.000362886 -0.001851141 0.017382871 0.004859108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1239.06569819369 -1239.06569970511 -0.000001511421 -1239.06569970930 -0.000000004184 -1239.06569972290 -0.000000013599 -1239.06569972358 -0.000000000688 -1239.06569972368 -0.000000000095 -1239.06569972347 0.000000000206 -1239.06569972352 -0.000000000046 -1239.06569972 8 1.234003925838e+03 -7.862940453947e+03 2.903841473162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414483264 LenY= 1413942304 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) PT292086.800S 2024-08-22T20:21:21.000 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 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.011289 0.042738 -0.217776 -0.412834 0.068477 -0.136299 -0.273560 0.994885 0.165867 -0.108801 -0.693296 -0.323333 -0.810975 0.464238 0.339080 -0.467813 -0.379048 -0.422642 0.699955 -0.431648 -0.418610 -0.111706 -0.225670 -0.169285 -0.645161 -0.287395 0.198858 0.181283 0.170917 0.181544 0.206254 0.201437 0.202255 0.191704 0.189456 0.185423 0.159287 0.158049 0.169322 0.161739 0.164928 0.190124 0.168001 0.165584 0.161994 0.341162 -0.00000 -19.18472 -19.17754 -19.16812 -19.12696 -14.40021 -14.36503 -14.33806 -10.32239 -10.28181 -10.24651 -10.22320 -10.21852 -10.21207 -10.20539 -10.19883 -10.19611 -10.18870 -10.18839 -10.18791 -10.18320 -10.18268 -10.18042 -10.17980 -10.17960 -10.17780 -10.17298 -10.16601 -1.11991 -1.11344 -1.08980 -1.05389 -1.03059 -0.89134 -0.87242 -0.86709 -0.85778 -0.80430 -0.78947 -0.76120 -0.75734 -0.75235 -0.74576 -0.71072 -0.69144 -0.65194 -0.64578 -0.62615 -0.62196 -0.61914 -0.59082 -0.58148 -0.56990 -0.54706 -0.54028 -0.52044 -0.51135 -0.50103 -0.49664 -0.49433 -0.48539 -0.47597 -0.47297 -0.46637 -0.45517 -0.44715 -0.44526 -0.43803 -0.43551 -0.43200 -0.43115 -0.42587 -0.42255 -0.41523 -0.40690 -0.40416 -0.39583 -0.38670 -0.38215 -0.37681 -0.37368 -0.36787 -0.36205 -0.35533 -0.35139 -0.34662 -0.34002 -0.31200 -0.30221 -0.29407 -0.28704 -0.27540 -0.26977 -0.25978 -0.25869 -0.24082 -0.23342 -0.06980 -0.04033 -0.02461 -0.02066 -0.01026 0.00056 0.00458 0.00850 0.01680 0.02178 0.02310 0.02811 0.03287 0.03537 0.03788 0.04074 0.04308 0.04840 0.05239 0.05499 0.06107 0.06346 0.06522 0.06978 0.07412 0.07520 0.07739 0.08298 0.08472 0.08722 0.09405 0.09496 0.09607 0.10126 0.10669 0.10875 0.11170 0.11443 0.11648 0.11922 0.12110 0.12309 0.12950 0.13188 0.13769 0.13946 0.14051 0.14448 0.14494 0.14931 0.15229 0.15420 0.15809 0.16092 0.16585 0.16763 0.16968 0.17101 0.17552 0.17953 0.18144 0.18383 0.18492 0.18794 0.19061 0.19242 0.19327 0.19727 0.19833 0.20122 0.20228 0.20392 0.20474 0.20939 0.21059 0.21395 0.21653 0.21904 0.22077 0.22382 0.22607 0.22718 0.22913 0.23289 0.23323 0.23456 0.23903 0.24032 0.24345 0.24730 0.24851 0.24973 0.25320 0.25399 0.25870 0.26065 0.26239 0.26650 0.26814 0.27004 0.27117 0.27461 0.27656 0.27763 0.27924 0.28178 0.28583 0.28760 0.28979 0.29378 0.29556 0.29825 0.30343 0.30767 0.30935 0.31349 0.31504 0.31589 0.31946 0.32162 0.32389 0.32735 0.32828 0.33002 0.33614 0.33856 0.34280 0.34488 0.34766 0.35085 0.35598 0.35825 0.36011 0.36345 0.36683 0.36773 0.37374 0.37943 0.38407 0.38797 0.39121 0.40059 0.40838 0.41300 0.42213 0.42700 0.43349 0.43685 0.44135 0.44476 0.45371 0.45898 0.46868 0.47501 0.47849 0.48308 0.48379 0.49324 0.50391 0.50741 0.51743 0.52564 0.53480 0.53975 0.54071 0.54709 0.55837 0.56409 0.56844 0.57173 0.57472 0.58247 0.58513 0.59090 0.59557 0.60011 0.60715 0.60807 0.61495 0.61692 0.62657 0.62920 0.63136 0.63699 0.64090 0.64633 0.65279 0.65559 0.66422 0.66781 0.67375 0.67714 0.68416 0.68616 0.68956 0.69242 0.69848 0.70422 0.70642 0.71098 0.71245 0.71730 0.71968 0.72319 0.72801 0.73328 0.73592 0.74013 0.74397 0.74832 0.75010 0.75622 0.75920 0.76374 0.76857 0.77353 0.77536 0.78110 0.79183 0.79354 0.79842 0.80248 0.82119 0.82313 0.83040 0.83414 0.84496 0.84884 0.85103 0.85868 0.86269 0.86692 0.87495 0.87769 0.88672 0.88777 0.89988 0.90592 0.90901 0.91442 0.91952 0.93143 0.93917 0.94660 0.94805 0.95538 0.96028 0.96191 0.96417 0.97516 0.98655 0.99106 0.99573 1.00361 1.00928 1.01597 1.02363 1.03039 1.03542 1.04288 1.04755 1.04894 1.06204 1.06595 1.07225 1.08635 1.08979 1.09811 1.10137 1.10449 1.11290 1.12002 1.12143 1.12665 1.13158 1.14167 1.14590 1.14846 1.15985 1.16371 1.17702 1.18667 1.19610 1.20016 1.20877 1.21367 1.22603 1.23274 1.23893 1.25036 1.26125 1.27333 1.28897 1.28954 1.30341 1.31786 1.33424 1.34209 1.35610 1.36113 1.37509 1.39415 1.41163 1.42049 1.42847 1.43746 1.45696 1.46408 1.46965 1.47743 1.49235 1.49916 1.50518 1.50701 1.51558 1.52206 1.52434 1.53256 1.53597 1.55152 1.55449 1.55744 1.56503 1.57167 1.57400 1.58025 1.58158 1.58552 1.59957 1.60678 1.61352 1.61855 1.62762 1.63395 1.64082 1.64539 1.64803 1.65305 1.66028 1.67116 1.67528 1.68436 1.68623 1.69297 1.69389 1.70127 1.71295 1.72319 1.72927 1.73232 1.74466 1.75196 1.75567 1.76348 1.77403 1.78440 1.79214 1.79823 1.80449 1.81448 1.81613 1.82397 1.83138 1.83721 1.85826 1.86704 1.86966 1.87241 1.88750 1.90367 1.90707 1.91598 1.91714 1.92832 1.93404 1.93908 1.94297 1.95393 1.95825 1.96841 1.97387 1.98624 1.99120 1.99383 2.00025 2.00145 2.01519 2.02079 2.02131 2.03162 2.03925 2.04783 2.05624 2.07286 2.07794 2.08788 2.09596 2.10420 2.11394 2.12047 2.12588 2.13357 2.13973 2.15439 2.15802 2.17300 2.19282 2.20182 2.21128 2.22031 2.22729 2.23986 2.24342 2.27471 2.29230 2.32788 2.33045 2.34252 2.35660 2.36842 2.39267 2.40704 2.42448 2.43285 2.44558 2.45725 2.45969 2.46699 2.47449 2.47880 2.48624 2.49235 2.49576 2.50593 2.51870 2.52920 2.55175 2.56241 2.58314 2.59026 2.60955 2.61472 2.62562 2.64011 2.64899 2.65352 2.65475 2.66541 2.66778 2.68374 2.69012 2.69595 2.69918 2.71474 2.73455 2.74715 2.75245 2.77111 2.77502 2.77990 2.78879 2.79310 2.79888 2.80264 2.80379 2.81766 2.82517 2.83624 2.83677 2.84447 2.84890 2.85759 2.86207 2.86820 2.87374 2.88924 2.89343 2.89537 2.90468 2.90997 2.91284 2.92502 2.93718 2.94627 2.95307 2.96118 2.96512 2.97120 2.98521 3.00158 3.00376 3.00561 3.02605 3.03020 3.04853 3.05990 3.06922 3.07611 3.09068 3.10228 3.11482 3.12229 3.14032 3.16552 3.17444 3.18179 3.18895 3.20587 3.22115 3.24331 3.24911 3.28382 3.30464 3.31269 3.34950 3.35995 3.36665 3.38619 3.39648 3.43748 3.45752 3.46127 3.48198 3.52111 3.53813 3.54482 3.55429 3.56570 3.59158 3.60675 3.65607 3.67621 3.69525 3.70725 3.71725 3.75220 3.76680 3.78516 3.79780 3.83167 3.84083 3.85574 3.85721 3.89032 3.92101 3.93055 3.99771 4.00126 4.01207 4.03144 4.04174 4.08815 4.12071 4.13306 4.16418 4.17257 4.18931 4.19123 4.24125 4.25610 4.30815 4.35073 4.39633 4.47940 4.60365 4.80740 4.84572 4.85207 4.99242 4.99497 5.05599 5.08165 5.18726 5.20149 5.41318 5.44063 5.49045 5.51215 5.64413 5.76833 5.85924 5.90439 23.65084 23.68523 23.72626 23.81244 23.89893 23.92582 23.94561 23.96107 23.97063 23.98181 23.98566 23.99784 24.01812 24.05692 24.08448 24.09129 24.10435 24.10712 24.18480 24.20123 35.53537 35.56358 35.60277 49.88457 49.93105 49.99809 50.02705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.009225 0.020360 -0.218641 -0.410965 0.074825 -0.160547 -0.285582 1.069501 0.088214 -0.154720 -0.696509 -0.324089 -0.772474 0.747516 0.354080 -0.620137 -0.737349 -0.191245 0.598293 -0.530944 -0.153962 -0.131829 -0.305321 -0.121899 -0.597124 -0.273868 0.125723 0.183929 0.173373 0.183814 0.208466 0.204938 0.203683 0.196244 0.190230 0.193145 0.163238 0.161868 0.171394 0.164477 0.167058 0.194576 0.170738 0.168137 0.164259 0.335900 -0.00000 4.36631667e-02 -8.93968686e-01 1.07614022e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1110 -2.2722 2.7353 3.5577 -162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545 -7.9952 4.4920 3.5032 9.3605 -11.4015 -1.5545 33.9760 -35.9379 9.3160 -34.8682 -1.5888 92.1504 9.3477 -3.6927 -13.7713 25.9691 -9479.8474 -3000.5490 -871.1635 732.8022 -436.0137 -27.1486 7.6151 -31.7652 -20.0634 -1999.7859 -1875.1202 -600.9077 -59.8408 -52.5027 -19.8532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1239.0656997 4.393E-9 5.378E-6 -7.3259689,5.7120422,1.6139267,8.0198806,-6.1892289,-1.0875088 C01 [X(C20H19N3O4)] 0.1396604 -1.1654357 0.7625083 0.000010267 0.000004206 0.000004423 -0.000031542 0.000008900 -0.000005165 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0.000006557 -0.000000585 0.000002807 0.000002969 0.000006073 0.000001259 0.000004961 0.000003101 -0.000003102 0.000004879 0.000002480 0.000000697 0.000002836 -0.000001426 0.000006693 -0.000001890 -0.000003327 0.000001593 -0.000005007 -0.000000085 0.000002998 -0.000004642 -0.000000467 -0.000001274 -0.000004266 -0.000002964 0.000002184 -0.000002227 0.000000735 -0.000003822 -0.000003954 -0.000000865 0.000000819 -0.000003439 0.000003425 -0.000003436 -0.000000324 -0.000001880 0.000001017 0.000002160 0.000004736 -0.000003840 0.000000905 -0.000001212 0.000001339 0.000002302 0.000000941 0.000001049 0.000002513 0.000000112 -0.000001562 -0.000001741 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0078,-1.023;.7586,2.0443,.7595;-5.0709,-1.6465,.3607;-5.3384,-.5602,-1.5879;3.4298,-.9866,-.9391;4.6854,-.7744,-.4528;1.8972,2.7825,1.1203;3.3068,.9289,.1788;2.5807,-.0051,-.569;4.6262,.3783,.2026;5.8357,.951,.8645;3.1139,-2.1861,-1.701;2.9967,2.1907,.8167;-1.6004,1.9241,.735;.4198,-.9718,-.5166;-.4295,2.7798,1.1292;-2.2336,2.1089,-.4978;-2.0335,.8985,1.5813;-3.7046,.2495,-.0355;-3.2801,1.2797,-.8822;-3.0779,.065,1.2037;-.6755,-1.2756,-1.3171;.6125,-1.5793,.7194;-1.5929,-2.2235,-.8718;-.3124,-2.5325,1.1479;-1.4128,-2.8599,.3573;-4.7731,-.6603,-.5101;5.676,1.0713,1.9395;6.6933,.2941,.7123;6.0774,1.9367,.4563;2.7779,-2.9855,-1.0376;2.3293,-1.9576,-2.4205;4.0113,-2.4987,-2.2309;3.8607,2.7694,1.131;-.4407,3.7362,.5999;-.4175,2.9617,2.2075;-1.8985,2.8998,-1.1593;-1.5415,.7486,2.5356;-3.7611,1.4149,-1.8428;-3.3925,-.7352,1.8592;-.7986,-.771,-2.2673;1.464,-1.3164,1.3348;-2.4569,-2.4554,-1.484;-.17,-3.0115,2.1098;-2.1321,-3.5938,.7004;-5.7603,-2.2073,-.032; Gaussian 16 GINC-DEPAZ12 ALCAMI Optimization Fenpyroximate_E CONF45 water EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0078,-1.023;.7586,2.0443,.7595;-5.0709,-1.6465,.3607;-5.3384,-.5602,-1.5879;3.4298,-.9866,-.9391;4.6854,-.7744,-.4528;1.8972,2.7825,1.1203;3.3068,.9289,.1788;2.5807,-.0051,-.569;4.6262,.3783,.2026;5.8357,.951,.8645;3.1139,-2.1861,-1.701;2.9967,2.1907,.8167;-1.6004,1.9241,.735;.4198,-.9718,-.5166;-.4295,2.7798,1.1292;-2.2336,2.1089,-.4978;-2.0335,.8985,1.5813;-3.7046,.2495,-.0355;-3.2801,1.2797,-.8822;-3.0779,.065,1.2037;-.6755,-1.2756,-1.3171;.6125,-1.5793,.7194;-1.5929,-2.2235,-.8718;-.3124,-2.5325,1.1479;-1.4128,-2.8599,.3573;-4.7731,-.6603,-.5101;5.676,1.0713,1.9395;6.6933,.2941,.7123;6.0774,1.9367,.4563;2.7779,-2.9855,-1.0376;2.3293,-1.9576,-2.4205;4.0113,-2.4987,-2.2309;3.8607,2.7694,1.131;-.4407,3.7362,.5999;-.4175,2.9617,2.2075;-1.8985,2.8998,-1.1593;-1.5415,.7486,2.5356;-3.7611,1.4149,-1.8428;-3.3925,-.7352,1.8592;-.7986,-.771,-2.2673;1.464,-1.3164,1.3348;-2.4569,-2.4554,-1.484;-.17,-3.0115,2.1098;-2.1321,-3.5938,.7004;-5.7603,-2.2073,-.032; Optimization Fenpyroximate_E CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 5 5 6 7 8 8 8 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 9 15 7 16 27 46 27 6 9 12 10 13 9 10 13 11 28 29 30 31 32 33 34 16 17 18 22 23 35 36 20 37 21 38 20 21 27 39 40 24 41 25 42 26 43 26 44 45 1.3559 1.4021 1.4041 1.4454 1.3489 0.9716 1.2212 1.3631 1.3495 1.4557 1.3273 1.285 1.3996 1.4298 1.4475 1.493 1.0935 1.0909 1.0939 1.0918 1.0888 1.0881 1.0863 1.5029 1.3981 1.3984 1.3902 1.3906 1.0932 1.0936 1.3894 1.0842 1.3885 1.0841 1.3994 1.4009 1.4814 1.0827 1.0812 1.3923 1.0829 1.3956 1.083 1.3957 1.084 1.3939 1.084 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 27 6 6 9 5 2 9 9 10 1 1 5 6 6 8 10 10 10 28 28 29 5 5 5 31 31 32 7 7 8 16 16 17 1 1 22 2 2 2 14 14 35 14 14 20 14 14 21 20 20 21 17 17 19 18 18 19 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 3 3 4 1 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 16 46 9 12 12 10 13 10 13 13 5 8 8 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 17 18 18 22 23 23 14 35 36 35 36 36 20 37 37 21 38 38 21 27 27 19 39 39 19 40 40 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 4 19 19 118.2995 109.4667 108.5318 111.6222 120.9922 127.3195 105.683 113.0148 103.3343 134.9138 121.7388 119.9732 131.9966 107.7849 111.5514 121.0593 127.3871 111.0872 110.1227 111.0505 108.5547 107.4565 108.4703 110.6181 109.2299 108.2207 109.4718 109.8383 109.4378 133.5448 111.5204 114.9233 120.5906 120.007 119.3567 116.0177 122.2739 121.7035 106.4734 109.2569 109.1405 111.2906 111.2129 109.3928 120.4125 119.63 119.9556 120.5702 119.578 119.849 119.7639 118.4949 121.6804 120.0254 120.3677 119.5993 119.869 119.8861 120.2355 118.9295 119.5364 121.5338 118.6455 120.5346 120.82 120.4659 119.3523 120.178 120.6244 119.1588 120.2148 119.623 120.1392 120.2322 121.8359 113.6711 124.4887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 9 9 16 7 7 7 46 46 9 12 6 6 12 12 6 6 6 9 9 9 5 5 2 2 10 10 13 13 9 9 13 13 9 9 10 10 6 6 6 8 8 8 17 17 17 18 18 18 16 16 18 18 16 16 17 17 1 1 23 23 1 1 22 22 14 14 37 37 14 14 38 38 21 21 27 27 20 20 27 27 20 20 21 21 15 15 41 41 15 15 42 42 22 22 43 43 23 23 44 44 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 15 15 7 16 16 16 27 27 6 6 9 9 9 9 12 12 12 12 12 12 10 10 13 13 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 8 22 23 13 14 35 36 4 19 10 10 1 8 1 8 31 32 33 31 32 33 8 11 8 34 1 5 1 5 6 11 6 11 7 34 7 34 28 29 30 28 29 30 2 35 36 2 35 36 20 37 20 37 21 38 21 38 24 41 24 41 25 42 25 42 19 39 19 39 19 40 19 40 17 39 17 39 18 40 18 40 3 4 3 4 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 71.5448 -114.9037 -156.8698 23.9231 -179.7606 -179.1216 60.5877 -58.9868 0.6246 -178.6546 -1.6332 -178.8838 176.3029 1.3318 -6.6609 178.3679 89.9597 -149.4804 -30.4103 -86.8259 33.7341 152.8041 1.2976 -179.2007 0.2502 -178.4162 -174.6188 -0.4831 4.024 178.1596 -0.5254 -179.9881 -179.3952 1.142 14.6059 -166.7621 -166.9471 11.6849 -120.1855 0.1131 120.2822 59.2312 179.5298 -60.3011 -94.8408 24.1291 146.3726 82.6855 -158.3446 -36.1011 177.3228 -2.1744 -0.2195 -179.7167 -177.2844 2.1142 0.2724 179.6711 -179.8957 -0.0826 -0.6837 179.1294 -179.8122 0.1756 1.0253 -178.9868 -0.1692 -179.1675 179.3264 0.3282 0.0637 178.9475 -179.3333 -0.4495 0.506 179.5119 -176.7063 2.2997 -0.4531 -179.3329 176.6678 -2.212 177.617 -1.64 0.4608 -178.7962 -0.1526 179.1369 -179.9619 -0.6724 -0.5388 179.9757 179.4734 -0.0121 0.6193 179.7582 -178.6643 0.4746 -0.2675 -179.4056 179.2126 0.0745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00093 0.00100 0.00251 0.00350 0.00627 0.00875 0.00942 0.01459 0.01514 0.01606 0.01650 0.01719 0.01725 0.01739 0.01810 0.01849 0.01896 0.01996 0.02159 0.02234 0.02288 0.02418 0.02566 0.02583 0.02587 0.02802 0.02835 0.02902 0.02967 0.03502 0.03704 0.04186 0.04586 0.05556 0.05589 0.05822 0.05878 0.05942 0.06800 0.07051 0.07823 0.09858 0.10572 0.10835 0.11075 0.11276 0.11308 0.11610 0.11885 0.12090 0.12193 0.12318 0.12659 0.13051 0.13265 0.14122 0.14593 0.15050 0.15557 0.16127 0.16278 0.17749 0.17967 0.18044 0.18113 0.18241 0.19247 0.19290 0.19378 0.19592 0.19768 0.19901 0.20284 0.20456 0.22075 0.23789 0.24023 0.24426 0.25572 0.26898 0.27747 0.28698 0.30380 0.30745 0.31014 0.32241 0.32514 0.32585 0.32835 0.32994 0.33133 0.33736 0.33836 0.34493 0.34523 0.34817 0.34874 0.35547 0.35573 0.35634 0.35717 0.35802 0.35842 0.35861 0.35957 0.36109 0.36282 0.36428 0.37192 0.38487 0.39100 0.40794 0.40917 0.41200 0.42220 0.43603 0.43882 0.44556 0.45974 0.46140 0.46301 0.46567 0.46651 0.50126 0.50287 0.50706 0.51702 0.55119 0.66721 0.77587 5.11225 Angle between quadratic step and forces= 86.67 degrees. 1 2 0.00085302 0.00000093 0.00000088 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.56219 2.64967 2.65343 2.73146 2.54901 1.83598 2.30769 2.57580 2.55024 2.75087 2.50820 2.42826 2.64483 2.70200 2.73539 2.82129 2.06633 2.06158 2.06717 2.06322 2.05755 2.05623 2.05286 2.84012 2.64210 2.64268 2.62717 2.62787 2.06578 2.06660 2.62566 2.04885 2.62392 2.04857 2.64451 2.64734 2.79945 2.04602 2.04318 2.63101 2.04639 2.63733 2.04656 2.63743 2.04840 2.63418 2.04844 2.04743 2.06472 1.91055 1.89424 1.94818 2.11171 2.22214 1.84452 1.97248 1.80352 2.35469 2.12474 2.09393 2.30378 1.88120 1.94694 2.11288 2.22332 1.93884 1.92200 1.93820 1.89464 1.87547 1.89316 1.93065 1.90642 1.88881 1.91064 1.91704 1.91005 2.33080 1.94640 2.00579 2.10470 2.09452 2.08317 2.02489 2.13408 2.12413 1.85831 1.90689 1.90486 1.94239 1.94103 1.90926 2.10159 2.08794 2.09362 2.10435 2.08703 2.09176 2.09027 2.06813 2.12372 2.09484 2.10081 2.08740 2.09211 2.09241 2.09850 2.07571 2.08630 2.12116 2.07075 2.10372 2.10871 2.10253 2.08309 2.09750 2.10529 2.07971 2.09814 2.08781 2.09682 2.09845 2.12644 1.98393 2.17274 1.24869 -2.00545 -2.73789 0.41754 -3.13741 -3.12626 1.05745 -1.02951 0.01090 -3.11811 -0.02851 -3.12211 3.07707 0.02324 -0.11626 3.11311 1.57009 -2.60892 -0.53076 -1.51540 0.58877 2.66693 0.02265 -3.12764 0.00437 -3.11395 -3.04767 -0.00843 0.07023 3.10947 -0.00917 -3.14139 -3.13104 0.01993 0.25492 -2.91055 -2.91378 0.20394 -2.09763 0.00197 2.09932 1.03378 3.13339 -1.05245 -1.65528 0.42113 2.55468 1.44313 -2.76363 -0.63008 3.09487 -0.03795 -0.00383 -3.13665 -3.09420 0.03690 0.00476 3.13585 -3.13977 -0.00144 -0.01193 3.12640 -3.13832 0.00307 0.01789 -3.12391 -0.00295 -3.12706 3.12984 0.00573 0.00111 3.12322 -3.12996 -0.00785 0.00883 3.13307 -3.08411 0.04014 -0.00791 -3.12995 3.08343 -0.03861 3.10000 -0.02862 0.00804 -3.12058 -0.00266 3.12653 -3.14093 -0.01174 -0.00940 3.14117 3.13240 -0.00021 0.01081 3.13737 -3.11828 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-2.91049 -2.91361 0.20416 -2.09881 0.00082 2.09815 1.03266 3.13229 -1.05357 -1.65455 0.42186 2.55539 1.44390 -2.76287 -0.62935 3.09490 -0.03795 -0.00382 -3.13668 -3.09425 0.03688 0.00473 3.13586 -3.13991 -0.00150 -0.01197 3.12645 -3.13822 0.00317 0.01788 -3.12392 -0.00293 -3.12709 3.12990 0.00574 0.00112 3.12324 -3.12998 -0.00786 0.00880 3.13309 -3.08412 0.04017 -0.00789 -3.12994 3.08343 -0.03861 3.10006 -0.02859 0.00812 -3.12053 -0.00260 3.12658 -3.14095 -0.01176 -0.00936 3.14119 3.13244 -0.00019 0.01078 3.13732 -3.11831 0.00823 -0.00469 -3.13122 3.12785 0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000012 0.006548 0.000853 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.107740e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2486.0715215032 46 46 46 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 -0.0544491925 PCM SMD-Coulomb. 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10.172622 10.820294 10.117012 7.922780 6.985745 8.710797 8.292731 4.730781 5.475131 2.478189 4.953826 0.000000 5.557406 5.115321 2.427593 3.962259 7.378161 8.402297 6.395413 7.104508 6.489081 8.263407 9.433551 7.557321 7.104163 3.398129 4.498211 4.654867 3.871294 2.143149 2.158008 3.404064 1.081203 4.214613 4.248771 3.593265 3.636386 3.269444 2.743189 9.247014 10.202827 9.939102 7.178385 7.249046 8.640362 8.088312 5.503855 4.758039 4.955448 2.466824 4.296872 0.000000 2.558954 4.417299 5.091679 4.595150 4.437407 5.776405 5.600998 5.072277 3.858874 6.070432 7.535760 4.198969 5.717286 4.113438 2.142380 4.927591 3.672067 4.373036 3.803544 3.504516 4.235772 1.082905 3.400727 2.165215 3.873347 3.410092 4.346987 7.938025 8.132744 7.875872 4.382685 3.348966 5.111004 6.766964 5.353875 5.839749 3.988942 5.092056 3.706009 4.874148 0.000000 2.701380 3.481771 6.615370 7.442213 3.023870 3.723796 4.127315 3.126338 2.567292 3.762154 4.947127 3.562950 3.862304 4.500149 2.153359 4.517358 5.363132 4.147107 5.571755 5.844800 4.749108 3.407630 1.082991 3.877714 2.160871 3.407879 6.537218 4.879327 5.506979 5.712959 3.184468 3.906678 4.538880 4.741225 5.449489 4.754382 5.941619 3.839188 6.697654 4.919163 4.288628 0.000000 4.510076 5.968211 3.300000 3.450436 6.091606 7.409533 7.292188 6.887578 5.676127 7.813106 9.267445 5.581548 7.524666 4.983691 3.378152 6.192453 4.674889 4.563233 3.312240 3.871739 3.736507 2.143113 3.878612 1.083967 3.395802 2.154964 3.087927 9.502714 9.803529 9.792286 5.280483 4.902299 6.511390 8.605089 6.836895 6.865197 5.393932 5.221125 4.099803 3.874392 2.490089 4.961471 0.000000 4.583285 5.314768 5.379777 6.811347 5.133653 5.928425 6.230827 5.598589 4.876536 6.175128 7.302089 5.097767 6.225996 5.319470 3.377311 5.879508 6.105439 4.363475 5.265958 6.086022 4.329199 3.874610 2.144057 3.396399 1.083989 2.153823 5.794865 7.132609 7.744979 8.139325 4.312413 5.280185 6.048829 7.114992 6.919907 5.979179 6.972664 4.025060 6.936273 3.953357 4.957238 2.478688 4.295859 0.000000 5.256426 6.336212 3.541781 4.971897 6.357684 7.467050 7.554395 7.092878 6.058087 7.854949 9.174282 5.938763 7.731636 5.543577 3.855896 6.611042 5.828069 4.578869 4.217272 5.251062 3.812450 3.400881 3.404643 2.154128 2.153565 1.083455 4.128626 9.179579 9.643813 9.901583 5.243926 5.685157 6.894481 8.751484 7.523296 6.941605 6.758665 4.751110 5.848793 3.332105 4.307410 4.303570 2.484583 2.484986 0.000000 7.464053 7.822983 0.971558 2.304785 9.315119 10.551908 9.212173 9.596541 8.643539 10.706092 12.051795 9.029839 9.836045 5.912848 6.320988 7.391754 5.593213 5.112528 3.203404 4.362730 3.726385 5.326804 6.447655 4.251185 5.583695 4.413434 1.896429 12.059236 12.724119 12.551591 8.632383 8.438550 10.020268 10.894191 8.001448 7.763997 6.501318 5.755686 4.516206 3.369004 5.628320 7.406241 3.616948 6.040336 3.952566 0.000000 C20H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2431,-.4468,-.9833;.9708,2.0887,.104;-5.2175,-.9021,.8284;-5.4348,-.4221,-1.3558;3.2594,-1.5799,-.6109;4.5452,-1.3694,-.2106;2.1905,2.7734,.2272;3.3705,.5829,-.1171;2.5282,-.4471,-.5511;4.6263,-.0747,.07;5.9091,.5349,.5301;2.7971,-2.9102,-.9791;3.2127,2.0031,.1143;-1.3876,2.222,.117;.2821,-1.1154,-.2116;-.1226,3.0246,.237;-2.0381,2.099,-1.1145;-1.8962,1.5473,1.2314;-3.6769,.6313,-.117;-3.1763,1.311,-1.2331;-3.0325,.7571,1.1205;-.864,-1.5235,-.8844;.4514,-1.345,1.1494;-1.8592,-2.1912,-.1758;-.5523,-2.0221,1.8436;-1.7056,-2.449,1.1873;-4.8481,-.2576,-.2975;5.7977,.9859,1.52;6.6892,-.2261,.5812;6.2376,1.3225,-.1543;2.4024,-3.4351,-.107;2.0173,-2.8227,-1.7339;3.64,-3.4612,-1.3915;4.1415,2.5522,.2409;-.0526,3.7757,-.5541;-.057,3.5165,1.2115;-1.645,2.6165,-1.9824;-1.3916,1.6358,2.1867;-3.6718,1.2056,-2.1901;-3.4064,.2268,1.9854;-.9653,-1.3139,-1.942;1.3449,-1.0045,1.6579;-2.7618,-2.5,-.6904;-.4288,-2.2059,2.9047;-2.4851,-2.9656,1.7344;-5.9733,-1.4765,.6216; 0.3804136 0.1274570 0.1067586 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= 708 RedAO= T EigKep= 1.01D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.55D-07 NBFU= 705 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= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06569972377 -1239.06569972 1 1.234003925413e+03 -7.862940451452e+03 2.903841471092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414483264 LenY= 1413942304 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14255 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.85D-14 1.00D-09 XBig12= 3.41D+02 8.82D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.85D-14 1.00D-09 XBig12= 6.34D+01 1.15D+00. 138 vectors produced by pass 2 Test12= 5.85D-14 1.00D-09 XBig12= 5.41D-01 7.67D-02. 138 vectors produced by pass 3 Test12= 5.85D-14 1.00D-09 XBig12= 2.58D-03 4.84D-03. 138 vectors produced by pass 4 Test12= 5.85D-14 1.00D-09 XBig12= 5.65D-06 1.26D-04. 130 vectors produced by pass 5 Test12= 5.85D-14 1.00D-09 XBig12= 1.06D-08 5.42D-06. 60 vectors produced by pass 6 Test12= 5.85D-14 1.00D-09 XBig12= 1.76D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 5.85D-14 1.00D-09 XBig12= 2.88D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 883 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 401.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.100 58.504 380.339 23.321 -4.388 359.434 466.727 58.678 396.564 27.903 -7.846 397.578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT164376.200S 2024-08-23T02:10:20.000 -19.18472 -19.17754 -19.16812 -19.12696 -14.40021 -14.36503 -14.33806 -10.32239 -10.28181 -10.24651 -10.22320 -10.21852 -10.21207 -10.20539 -10.19883 -10.19611 -10.18870 -10.18839 -10.18791 -10.18320 -10.18268 -10.18042 -10.17980 -10.17960 -10.17780 -10.17298 -10.16601 -1.11991 -1.11344 -1.08980 -1.05389 -1.03059 -0.89134 -0.87242 -0.86709 -0.85778 -0.80430 -0.78947 -0.76120 -0.75734 -0.75235 -0.74576 -0.71072 -0.69144 -0.65194 -0.64578 -0.62615 -0.62196 -0.61914 -0.59082 -0.58148 -0.56990 -0.54706 -0.54028 -0.52044 -0.51135 -0.50103 -0.49664 -0.49433 -0.48539 -0.47597 -0.47297 -0.46637 -0.45517 -0.44715 -0.44526 -0.43803 -0.43551 -0.43200 -0.43115 -0.42587 -0.42255 -0.41523 -0.40690 -0.40416 -0.39583 -0.38670 -0.38215 -0.37681 -0.37368 -0.36787 -0.36205 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49.88457 49.93105 49.99809 50.02705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.009225 0.020360 -0.218640 -0.410965 0.074826 -0.160547 -0.285581 1.069501 0.088214 -0.154720 -0.696509 -0.324089 -0.772474 0.747516 0.354080 -0.620137 -0.737348 -0.191245 0.598293 -0.530944 -0.153962 -0.131830 -0.305320 -0.121899 -0.597124 -0.273868 0.125722 0.183929 0.173373 0.183814 0.208466 0.204938 0.203683 0.196244 0.190230 0.193145 0.163238 0.161868 0.171394 0.164477 0.167058 0.194576 0.170738 0.168137 0.164259 0.335900 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.009225 0.020360 0.117260 -0.410965 0.074826 -0.160547 -0.285581 1.069501 0.088214 -0.154720 -0.155393 0.292999 -0.576230 0.747516 0.354080 -0.236762 -0.574110 -0.029377 0.598293 -0.359550 0.010514 0.035228 -0.110745 0.048839 -0.428986 -0.109609 0.125722 0.00000 4.36625879e-02 -8.93968621e-01 1.07613983e+00 4.66099678e+02 5.85042823e+01 3.80339282e+02 2.33211687e+01 -4.38788129e+00 3.59434361e+02 -3.8552 -0.0008 0.0004 0.0009 6.4238 9.8210 15.6019 27.4950 29.8061 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6316 27.4929 29.6691 39.9749 55.3144 62.8881 72.3914 76.3438 91.9140 111.3939 114.3122 117.7658 126.5132 143.0104 183.8817 200.8477 204.8917 218.7962 259.2122 260.1360 287.0861 311.1346 336.0829 352.8453 355.5139 391.3925 411.1315 414.4229 422.8133 499.3724 504.0070 511.8243 535.9139 549.9560 569.8184 579.7857 590.1056 612.4839 629.4884 635.4333 648.3129 676.7924 701.1200 707.2607 717.5559 746.1900 757.8077 760.5029 787.3035 801.4798 837.3431 846.8514 850.6309 854.3926 873.9394 914.6829 923.2871 931.9572 964.1323 985.7521 987.4384 999.2475 1005.8153 1009.4237 1014.1514 1016.1432 1034.1782 1039.9486 1042.5295 1058.4901 1073.1770 1076.6659 1098.0871 1115.4174 1143.2835 1145.5497 1174.7294 1183.3327 1185.5907 1214.7271 1234.0785 1237.7743 1240.4495 1262.6376 1317.0366 1327.8793 1337.7124 1345.1395 1350.3509 1352.2641 1381.6349 1394.1152 1408.7112 1425.2276 1440.4799 1446.1389 1458.7942 1470.2101 1474.1466 1477.5586 1480.8297 1491.3965 1506.6687 1513.5553 1523.1248 1541.2765 1573.9233 1609.5895 1627.4731 1637.1868 1651.1585 1680.2225 1690.1277 3033.1205 3035.7591 3057.6159 3086.3395 3087.7929 3119.7789 3136.4721 3165.5599 3167.5548 3172.7922 3179.1928 3180.2122 3181.3548 3191.5566 3198.4664 3201.6782 3202.6128 3217.5630 3728.0654 5.9240 6.7506 4.8726 7.2423 4.9175 4.5381 4.2310 4.9803 5.0229 3.9801 1.1290 1.1279 4.0464 4.5284 3.7189 5.5440 4.9669 4.1318 6.7763 4.6865 4.3059 4.5687 4.2075 4.2667 3.3435 6.3405 2.8037 5.6696 2.9772 2.7356 3.1533 4.6220 4.5833 1.5646 5.0670 4.7217 5.4602 5.1462 5.8077 4.9541 6.8949 6.4637 2.2017 5.0877 4.2317 3.6159 3.4421 2.1909 4.2094 5.4347 1.2658 5.6700 1.3701 3.2383 2.6667 1.4289 5.9043 1.3437 5.7010 1.4023 1.3571 1.3877 1.2950 1.5610 5.4546 1.6793 3.2857 3.1659 2.5070 1.5160 4.3385 3.8008 1.5009 3.2444 1.3241 1.3348 1.1008 1.1419 1.6521 1.3108 4.0056 1.1624 2.7097 4.1989 6.5529 2.6289 1.5510 1.9934 2.1636 3.5883 1.6093 1.3874 1.3617 2.0978 2.7629 1.4560 1.0420 1.5147 1.1165 1.2379 2.0732 3.0731 1.0985 2.2028 2.9066 2.5112 6.7840 6.5730 5.9114 6.5046 5.8886 9.4308 7.8061 1.0373 1.0561 1.0367 1.1012 1.1102 1.1019 1.1006 1.1061 1.0877 1.0867 1.0902 1.0898 1.0911 1.0928 1.0949 1.0975 1.0938 1.0934 1.0654 0.0006 0.0030 0.0025 0.0068 0.0089 0.0106 0.0131 0.0171 0.0250 0.0291 0.0087 0.0092 0.0382 0.0546 0.0741 0.1318 0.1229 0.1165 0.2683 0.1869 0.2091 0.2606 0.2800 0.3130 0.2490 0.5723 0.2792 0.5737 0.3136 0.4019 0.4719 0.7134 0.7756 0.2788 0.9693 0.9351 1.1203 1.1374 1.3559 1.1786 1.7074 1.7444 0.6377 1.4994 1.2838 1.1862 1.1647 0.7466 1.5373 2.0569 0.5229 2.3958 0.5841 1.3928 1.2000 0.7044 2.9654 0.6876 3.1223 0.8028 0.7796 0.8164 0.7719 0.9371 3.3053 1.0216 2.0705 2.0173 1.6054 1.0008 2.9439 2.5959 1.0663 2.3783 1.0198 1.0320 0.8951 0.9421 1.3682 1.1395 3.5942 1.0493 2.4566 3.9441 6.6970 2.7312 1.6353 2.1251 2.3244 3.8660 1.8100 1.5887 1.5921 2.5106 3.3778 1.7940 1.3065 1.9290 1.4296 1.5923 2.6785 4.0272 1.4692 2.9732 3.9728 3.5147 9.9015 10.0333 9.2251 10.2724 9.4589 15.6867 13.1378 5.6225 5.7344 5.7102 6.1803 6.2369 6.3190 6.3792 6.5306 6.4301 6.4452 6.4921 6.4942 6.5061 6.5581 6.5992 6.6285 6.6102 6.6691 8.7244 0.7578 0.6744 1.3335 2.7015 0.3331 1.5521 0.4432 0.1175 0.6237 1.8781 0.3987 1.4893 11.3897 1.1079 9.2277 1.5733 2.5856 1.3201 2.6876 2.6082 5.2863 5.6837 1.7560 2.7026 0.9717 1.9989 1.4148 33.3407 1.0787 78.9479 13.9483 24.1730 36.5053 70.1532 11.1696 23.3809 18.1984 6.2993 2.5711 30.3741 1.7167 5.5129 40.9453 19.3222 52.1479 71.3193 80.2545 177.6676 3.9124 8.0881 0.7434 31.6163 5.6894 63.8710 8.6618 9.0482 414.1234 30.1935 253.5030 0.4665 0.0175 0.3691 0.6638 17.3800 1.8565 0.8829 74.2634 56.4558 65.2343 4.0621 441.5564 7.0412 19.3848 13.1583 9.6038 3.1535 1.4636 24.2077 280.4345 59.5007 162.9520 3.8761 32.9612 291.4190 75.2944 4.8779 4.7688 5.4269 182.6359 51.2386 31.9400 90.7187 54.3738 50.4706 30.5643 116.1597 14.8163 60.8867 40.2964 7.8606 10.0818 61.3636 1.3247 266.2885 119.2966 6.7899 454.8344 46.5622 63.8759 19.3561 90.6302 1051.2916 189.8108 24.9203 88.9675 38.3429 16.7346 40.9623 18.6153 10.2391 5.2202 6.3364 0.4005 8.2507 11.3724 8.4636 21.0580 5.4065 2.8333 4.6175 1.7008 241.2315 0.05 -0.01 -0.04 0.00 0.01 -0.07 0.08 -0.02 0.16 -0.11 0.03 0.19 0.03 -0.01 0.07 0.01 -0.00 0.13 0.00 0.01 -0.04 0.01 -0.00 0.05 0.03 -0.01 0.02 0.00 0.00 0.11 -0.02 0.01 0.16 0.05 -0.01 0.07 0.00 0.00 0.01 0.00 0.01 -0.09 0.01 -0.01 -0.09 0.00 0.02 -0.17 -0.09 0.02 -0.04 0.08 0.00 -0.05 -0.01 0.01 0.07 -0.10 0.02 0.04 0.08 -0.00 0.02 0.03 0.02 -0.14 -0.03 -0.05 -0.09 -0.00 0.02 -0.19 -0.07 -0.05 -0.14 -0.05 -0.02 -0.19 -0.02 0.01 0.15 -0.06 0.04 0.14 -0.02 0.01 0.22 0.02 -0.01 0.15 0.03 -0.01 0.06 0.07 -0.02 0.04 0.07 -0.01 0.10 -0.00 0.01 0.04 0.00 -0.05 -0.24 0.00 0.11 -0.21 -0.15 0.02 -0.07 0.15 0.00 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0078,-1.023;.7586,2.0443,.7595;-5.0709,-1.6465,.3607;-5.3384,-.5602,-1.5879;3.4298,-.9866,-.9391;4.6854,-.7744,-.4528;1.8972,2.7825,1.1203;3.3068,.9289,.1788;2.5807,-.0051,-.569;4.6262,.3783,.2026;5.8357,.951,.8645;3.1139,-2.1861,-1.701;2.9967,2.1907,.8167;-1.6004,1.9241,.735;.4198,-.9718,-.5166;-.4295,2.7798,1.1292;-2.2336,2.1089,-.4978;-2.0335,.8985,1.5813;-3.7046,.2495,-.0355;-3.2801,1.2797,-.8822;-3.0779,.065,1.2037;-.6755,-1.2756,-1.3171;.6125,-1.5793,.7194;-1.5929,-2.2235,-.8718;-.3124,-2.5325,1.1479;-1.4128,-2.8599,.3573;-4.7731,-.6603,-.5101;5.676,1.0713,1.9395;6.6933,.2941,.7123;6.0774,1.9367,.4563;2.7779,-2.9855,-1.0376;2.3293,-1.9576,-2.4205;4.0113,-2.4987,-2.2309;3.8607,2.7694,1.131;-.4407,3.7362,.5999;-.4175,2.9617,2.2075;-1.8985,2.8998,-1.1593;-1.5415,.7486,2.5356;-3.7611,1.4149,-1.8428;-3.3925,-.7352,1.8592;-.7986,-.771,-2.2673;1.464,-1.3164,1.3348;-2.4569,-2.4554,-1.484;-.17,-3.0115,2.1098;-2.1321,-3.5938,.7004;-5.7603,-2.2073,-.032; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenpyroximate_E CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2486.0715215032 46 46 46 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 -0.0544491925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772164 0.000000 6.725201 6.911195 0.000000 6.688349 7.033278 2.246891 0.000000 2.342614 4.382543 8.624814 8.802516 0.000000 3.514573 4.983347 9.828921 10.090099 1.363056 0.000000 3.568279 1.404135 8.291469 8.417965 4.560264 4.785354 0.000000 2.517247 2.841601 8.766574 8.948656 2.221237 2.280431 2.511825 0.000000 1.355853 3.047129 7.880734 8.003653 1.349527 2.243833 3.330432 1.399584 0.000000 3.562845 4.247798 9.907542 10.167579 2.144221 1.327281 3.750945 1.429838 2.219537 0.000000 5.002588 5.194497 11.222969 11.539397 3.577051 2.456687 4.350997 2.620255 3.682912 1.492963 0.000000 2.912635 5.431149 8.457729 8.608016 1.455697 2.453646 5.841819 3.643334 2.514413 3.533646 4.881689 0.000000 3.329581 2.243571 8.945302 9.100703 3.655906 3.640731 1.284980 1.447508 2.629615 2.513412 3.098237 5.050621 0.000000 3.905566 2.362221 4.993388 5.053707 6.047974 6.942887 3.621995 5.037948 4.785832 6.437681 7.500615 6.712126 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2431,-.4468,-.9833;.9708,2.0887,.104;-5.2175,-.9021,.8284;-5.4348,-.4221,-1.3558;3.2594,-1.5799,-.6109;4.5452,-1.3694,-.2106;2.1905,2.7734,.2272;3.3705,.5829,-.1171;2.5282,-.4471,-.5511;4.6263,-.0747,.07;5.9091,.5349,.5301;2.7971,-2.9102,-.9791;3.2127,2.0031,.1143;-1.3876,2.222,.117;.2821,-1.1154,-.2116;-.1226,3.0246,.237;-2.0381,2.099,-1.1145;-1.8962,1.5473,1.2314;-3.6769,.6313,-.117;-3.1763,1.311,-1.2331;-3.0325,.7571,1.1205;-.864,-1.5235,-.8844;.4514,-1.345,1.1494;-1.8592,-2.1912,-.1758;-.5523,-2.0221,1.8436;-1.7056,-2.449,1.1873;-4.8481,-.2576,-.2975;5.7977,.9859,1.52;6.6892,-.2261,.5812;6.2376,1.3225,-.1543;2.4024,-3.4351,-.107;2.0173,-2.8227,-1.7339;3.64,-3.4612,-1.3915;4.1415,2.5522,.2409;-.0526,3.7757,-.5541;-.057,3.5165,1.2115;-1.645,2.6165,-1.9824;-1.3916,1.6358,2.1867;-3.6718,1.2056,-2.1901;-3.4064,.2268,1.9854;-.9653,-1.3139,-1.942;1.3449,-1.0045,1.6579;-2.7618,-2.5,-.6904;-.4288,-2.2059,2.9047;-2.4851,-2.9656,1.7344;-5.9733,-1.4765,.6216; 0.3804136 0.1274570 0.1067586 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= 708 RedAO= T EigKep= 1.01D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.55D-07 NBFU= 705 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= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06569972402 -1239.06569972 1 1.234003927152e+03 -7.862940453046e+03 2.903841470947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414483264 LenY= 1413942304 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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0.36683 0.36773 0.37374 0.37943 0.38407 0.38797 0.39121 0.40059 0.40838 0.41300 0.42213 0.42700 0.43349 0.43685 0.44135 0.44476 0.45371 0.45898 0.46868 0.47501 0.47849 0.48308 0.48379 0.49324 0.50391 0.50741 0.51743 0.52564 0.53480 0.53975 0.54071 0.54709 0.55837 0.56409 0.56844 0.57173 0.57472 0.58247 0.58513 0.59090 0.59557 0.60011 0.60715 0.60807 0.61495 0.61692 0.62657 0.62920 0.63136 0.63699 0.64090 0.64633 0.65279 0.65559 0.66422 0.66781 0.67375 0.67714 0.68416 0.68616 0.68956 0.69242 0.69848 0.70422 0.70642 0.71098 0.71245 0.71730 0.71968 0.72319 0.72801 0.73328 0.73592 0.74013 0.74397 0.74832 0.75010 0.75622 0.75920 0.76374 0.76857 0.77353 0.77536 0.78110 0.79183 0.79354 0.79842 0.80248 0.82119 0.82313 0.83040 0.83414 0.84496 0.84884 0.85103 0.85868 0.86269 0.86692 0.87495 0.87769 0.88672 0.88777 0.89988 0.90592 0.90901 0.91442 0.91952 0.93143 0.93917 0.94660 0.94805 0.95538 0.96028 0.96191 0.96417 0.97516 0.98655 0.99106 0.99573 1.00361 1.00928 1.01597 1.02363 1.03039 1.03542 1.04288 1.04755 1.04894 1.06204 1.06595 1.07225 1.08635 1.08979 1.09811 1.10137 1.10449 1.11290 1.12002 1.12143 1.12665 1.13158 1.14167 1.14590 1.14846 1.15985 1.16371 1.17702 1.18667 1.19610 1.20016 1.20877 1.21367 1.22603 1.23274 1.23893 1.25036 1.26125 1.27333 1.28897 1.28954 1.30341 1.31786 1.33424 1.34209 1.35610 1.36113 1.37509 1.39415 1.41163 1.42049 1.42847 1.43746 1.45696 1.46408 1.46965 1.47743 1.49235 1.49916 1.50518 1.50701 1.51558 1.52206 1.52434 1.53256 1.53597 1.55152 1.55449 1.55744 1.56503 1.57167 1.57400 1.58025 1.58158 1.58552 1.59957 1.60678 1.61352 1.61855 1.62762 1.63395 1.64082 1.64539 1.64803 1.65305 1.66028 1.67116 1.67528 1.68436 1.68623 1.69297 1.69389 1.70127 1.71295 1.72319 1.72927 1.73232 1.74466 1.75196 1.75567 1.76348 1.77403 1.78440 1.79214 1.79823 1.80449 1.81448 1.81613 1.82397 1.83138 1.83721 1.85826 1.86704 1.86966 1.87241 1.88750 1.90367 1.90707 1.91598 1.91714 1.92832 1.93404 1.93908 1.94297 1.95393 1.95825 1.96841 1.97387 1.98624 1.99120 1.99383 2.00025 2.00145 2.01519 2.02079 2.02131 2.03162 2.03925 2.04783 2.05624 2.07286 2.07794 2.08788 2.09596 2.10420 2.11394 2.12047 2.12588 2.13357 2.13973 2.15439 2.15802 2.17300 2.19282 2.20182 2.21128 2.22031 2.22729 2.23986 2.24342 2.27471 2.29230 2.32788 2.33045 2.34252 2.35660 2.36842 2.39267 2.40704 2.42448 2.43285 2.44558 2.45725 2.45969 2.46699 2.47449 2.47880 2.48624 2.49235 2.49576 2.50593 2.51870 2.52920 2.55175 2.56241 2.58314 2.59026 2.60955 2.61472 2.62562 2.64011 2.64899 2.65352 2.65475 2.66541 2.66778 2.68374 2.69012 2.69595 2.69918 2.71474 2.73455 2.74715 2.75245 2.77111 2.77502 2.77990 2.78879 2.79310 2.79888 2.80264 2.80379 2.81766 2.82517 2.83624 2.83677 2.84447 2.84890 2.85759 2.86207 2.86820 2.87374 2.88924 2.89343 2.89537 2.90468 2.90997 2.91284 2.92502 2.93718 2.94627 2.95307 2.96118 2.96512 2.97120 2.98521 3.00158 3.00376 3.00561 3.02605 3.03020 3.04853 3.05990 3.06922 3.07611 3.09068 3.10228 3.11482 3.12229 3.14032 3.16552 3.17444 3.18179 3.18895 3.20587 3.22115 3.24331 3.24911 3.28382 3.30464 3.31269 3.34950 3.35995 3.36665 3.38619 3.39648 3.43748 3.45752 3.46127 3.48198 3.52111 3.53813 3.54482 3.55429 3.56570 3.59158 3.60675 3.65607 3.67621 3.69525 3.70725 3.71725 3.75220 3.76680 3.78516 3.79780 3.83167 3.84083 3.85574 3.85721 3.89032 3.92101 3.93055 3.99771 4.00126 4.01207 4.03144 4.04174 4.08815 4.12071 4.13306 4.16418 4.17257 4.18931 4.19123 4.24125 4.25610 4.30815 4.35073 4.39633 4.47940 4.60365 4.80740 4.84572 4.85207 4.99242 4.99497 5.05599 5.08165 5.18726 5.20149 5.41318 5.44063 5.49045 5.51215 5.64413 5.76833 5.85924 5.90439 23.65084 23.68523 23.72626 23.81244 23.89893 23.92582 23.94561 23.96107 23.97063 23.98181 23.98566 23.99784 24.01812 24.05692 24.08448 24.09129 24.10435 24.10712 24.18480 24.20123 35.53537 35.56358 35.60277 49.88457 49.93105 49.99809 50.02705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.009225 0.020360 -0.218641 -0.410965 0.074825 -0.160547 -0.285582 1.069501 0.088214 -0.154720 -0.696509 -0.324089 -0.772474 0.747516 0.354079 -0.620137 -0.737349 -0.191245 0.598293 -0.530944 -0.153962 -0.131829 -0.305321 -0.121899 -0.597124 -0.273868 0.125723 0.183929 0.173373 0.183814 0.208466 0.204938 0.203683 0.196244 0.190230 0.193145 0.163238 0.161868 0.171394 0.164477 0.167058 0.194576 0.170738 0.168137 0.164259 0.335900 -0.00000 0.1110 -2.2722 2.7353 3.5577 -162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545 -7.9952 4.4920 3.5032 9.3605 -11.4015 -1.5545 33.9761 -35.9379 9.3160 -34.8682 -1.5888 92.1505 9.3477 -3.6927 -13.7713 25.9691 -9479.8472 -3000.5490 -871.1634 732.8022 -436.0138 -27.1486 7.6151 -31.7652 -20.0634 -1999.7859 -1875.1202 -600.9077 -59.8408 -52.5027 -19.8532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Fenpyroximate_E CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.0656997 RMSD=5.987e-09 Dipole=0.1396609,-1.1654359,0.7625087 Quadrupole=-7.325961,5.7120379,1.613923,8.0198865,-6.18923,-1.0875079 PG=C01 [X(C20H19N3O4)] 0 1.3031228117 -0.0078370611 -1.0229636814 0 0.7586165278 2.0442699332 0.7595243023 0 -5.0709375166 -1.6465060328 0.3606698442 0 -5.3383986246 -0.5601676597 -1.5878811448 0 3.4298083678 -0.9866148195 -0.939051009 0 4.6853615431 -0.7743710538 -0.4527800365 0 1.8972311882 2.7824885072 1.1203357402 0 3.3068308859 0.928902582 0.1787873658 0 2.5807066566 -0.0051403955 -0.5689719705 0 4.6261992651 0.3783233782 0.2025597561 0 5.8356753453 0.9509918089 0.8644950617 0 3.1139091083 -2.1860988389 -1.7009552987 0 2.9966732436 2.1906927181 0.8167271858 0 -1.6004188188 1.9241091143 0.7350116003 0 0.4197739414 -0.9718462664 -0.5166158133 0 -0.4294625589 2.7798174003 1.1292416584 0 -2.2336223992 2.1088612542 -0.4977560424 0 -2.0334576865 0.8984602556 1.5812781074 0 -3.7046280319 0.2494845547 -0.0355254389 0 -3.2801423095 1.2796818982 -0.8822034882 0 -3.0778758156 0.0650195384 1.2037134643 0 -0.6755214539 -1.2756454282 -1.3171118353 0 0.612539385 -1.5793029262 0.7193600129 0 -1.5929447622 -2.2234956081 -0.871765803 0 -0.3123979821 -2.5325114836 1.1478809896 0 -1.4127811073 -2.8598559727 0.3572500475 0 -4.7730908135 -0.6603192315 -0.5100757984 0 5.6759793166 1.0713160811 1.9395141597 0 6.6932774249 0.2940977482 0.7123170937 0 6.0773857245 1.9366725211 0.4563002026 0 2.7778895018 -2.9855436939 -1.0376128091 0 2.3292918544 -1.957644492 -2.4204576291 0 4.0113443077 -2.4987260141 -2.2309101622 0 3.8606791837 2.7693524256 1.1309828952 0 -0.4407021106 3.7362068512 0.5999071556 0 -0.4175390643 2.9617151295 2.2075414279 0 -1.8984573932 2.8997504053 -1.1593181101 0 -1.5415490119 0.7485995706 2.5356069227 0 -3.7611112168 1.4148732084 -1.8427509148 0 -3.3924987415 -0.7352036162 1.8591946533 0 -0.7986477385 -0.771005812 -2.267302003 0 1.4639816704 -1.3164161397 1.334831892 0 -2.4569154141 -2.4553626805 -1.4839551975 0 -0.1699951592 -3.0115378921 2.1097995685 0 -2.1320948474 -3.5938045064 0.7004427653 0 -5.7603226186 -2.2073228818 -0.0319592923 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0078,-1.023;.7586,2.0443,.7595;-5.0709,-1.6465,.3607;-5.3384,-.5602,-1.5879;3.4298,-.9866,-.9391;4.6854,-.7744,-.4528;1.8972,2.7825,1.1203;3.3068,.9289,.1788;2.5807,-.0051,-.569;4.6262,.3783,.2026;5.8357,.951,.8645;3.1139,-2.1861,-1.701;2.9967,2.1907,.8167;-1.6004,1.9241,.735;.4198,-.9718,-.5166;-.4295,2.7798,1.1292;-2.2336,2.1089,-.4978;-2.0335,.8985,1.5813;-3.7046,.2495,-.0355;-3.2801,1.2797,-.8822;-3.0779,.065,1.2037;-.6755,-1.2756,-1.3171;.6125,-1.5793,.7194;-1.5929,-2.2235,-.8718;-.3124,-2.5325,1.1479;-1.4128,-2.8599,.3573;-4.7731,-.6603,-.5101;5.676,1.0713,1.9395;6.6933,.2941,.7123;6.0774,1.9367,.4563;2.7779,-2.9855,-1.0376;2.3293,-1.9576,-2.4205;4.0113,-2.4987,-2.2309;3.8607,2.7694,1.131;-.4407,3.7362,.5999;-.4175,2.9617,2.2075;-1.8985,2.8998,-1.1593;-1.5415,.7486,2.5356;-3.7611,1.4149,-1.8428;-3.3925,-.7352,1.8592;-.7986,-.771,-2.2673;1.464,-1.3164,1.3348;-2.4569,-2.4554,-1.484;-.17,-3.0115,2.1098;-2.1321,-3.5938,.7004;-5.7603,-2.2073,-.032; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenpyroximate_E CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 735 A 708 A 708 1124 735 96 96 2486.0715215032 46 46 46 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 -0.0544491925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772164 0.000000 6.725201 6.911195 0.000000 6.688349 7.033278 2.246891 0.000000 2.342614 4.382543 8.624814 8.802516 0.000000 3.514573 4.983347 9.828921 10.090099 1.363056 0.000000 3.568279 1.404135 8.291469 8.417965 4.560264 4.785354 0.000000 2.517247 2.841601 8.766574 8.948656 2.221237 2.280431 2.511825 0.000000 1.355853 3.047129 7.880734 8.003653 1.349527 2.243833 3.330432 1.399584 0.000000 3.562845 4.247798 9.907542 10.167579 2.144221 1.327281 3.750945 1.429838 2.219537 0.000000 5.002588 5.194497 11.222969 11.539397 3.577051 2.456687 4.350997 2.620255 3.682912 1.492963 0.000000 2.912635 5.431149 8.457729 8.608016 1.455697 2.453646 5.841819 3.643334 2.514413 3.533646 4.881689 0.000000 3.329581 2.243571 8.945302 9.100703 3.655906 3.640731 1.284980 1.447508 2.629615 2.513412 3.098237 5.050621 0.000000 3.905566 2.362221 4.993388 5.053707 6.047974 6.942887 3.621995 5.037948 4.785832 6.437681 7.500615 6.712126 4.605540 0.000000 1.402144 3.292462 5.601135 5.871426 3.039569 4.270633 4.354023 3.525837 2.367888 4.475956 5.910733 3.183620 4.291837 3.746239 0.000000 3.924902 1.445425 6.459592 6.529618 5.775623 6.426233 2.326712 4.276580 4.438585 5.673238 6.531971 6.725015 3.490435 1.502928 4.183901 0.000000 4.155096 3.246293 4.784353 4.236947 6.469247 7.495825 4.487309 5.704966 5.258502 7.109315 8.264984 6.963509 5.393566 1.398140 4.065910 2.520376 0.000000 4.328535 3.127913 4.146447 4.805601 6.304986 7.216529 4.383189 5.521466 5.170163 6.820736 7.901885 6.839806 5.249440 1.398444 3.730623 2.513293 2.414026 0.000000 5.110657 4.875850 2.370349 2.394692 7.296882 8.462524 6.255634 7.047560 6.313068 8.335224 9.608306 7.429547 7.028660 2.797462 4.328255 4.299532 2.415532 2.414132 0.000000 4.762755 4.426222 3.648871 2.849464 7.082568 8.237280 5.750981 6.681090 6.008197 8.031152 9.287471 7.318872 6.566180 2.419120 4.346540 3.797722 1.389440 2.787166 1.399414 0.000000 4.914931 4.339748 2.759046 3.646070 6.931618 7.982255 5.669504 6.523898 5.930168 7.775168 8.963895 7.200197 6.447355 2.420491 4.033383 3.793385 2.790170 1.388520 1.400914 2.422265 0.000000 2.368310 4.170253 4.719340 4.725214 4.132820 5.453202 5.387825 4.791333 3.574481 5.757887 7.218934 3.916126 5.482133 3.912170 1.390237 4.742570 3.814958 3.869288 3.625462 3.674628 3.731387 0.000000 2.445834 3.626738 5.695181 6.463409 3.322440 4.313897 4.564695 3.720554 2.830454 4.495425 5.805567 3.533126 4.461664 4.143830 1.390611 4.500633 4.815035 3.726059 4.748921 5.088396 4.069098 2.428688 0.000000 3.649549 5.138557 3.734735 4.160277 5.173244 6.456984 6.419476 5.920226 4.736259 6.826521 8.262952 4.779480 6.587918 4.447967 2.396621 5.512791 4.395414 3.994757 3.357698 3.888315 3.427818 1.392271 2.794785 0.000000 3.700872 4.716442 4.903917 6.052703 4.555128 5.534508 5.756079 5.100916 4.207760 5.810020 7.072051 4.469390 5.776528 4.657352 2.396310 5.313651 5.285978 3.862829 4.543917 5.240379 3.794490 2.790656 1.395617 2.411279 0.000000 4.173145 5.378405 3.854133 4.947987 5.351645 6.495594 6.585934 6.054856 4.995521 6.854124 8.204875 5.018076 6.720301 4.802524 2.772450 5.776574 5.108128 4.001053 3.882632 4.707341 3.470438 2.420075 2.423399 1.395670 1.393949 0.000000 6.132631 6.287008 1.348879 1.221175 8.220587 9.459313 7.681430 8.263492 7.383161 9.483316 10.818118 8.121020 8.381999 4.277308 5.202205 5.778322 3.757314 3.782743 1.481403 2.476081 2.517329 4.221375 5.600094 3.561975 5.113874 4.108759 0.000000 5.390985 5.149706 11.197121 11.679931 4.191241 3.179773 4.228250 2.955217 4.126981 2.144595 1.093456 5.516156 3.113252 7.424557 6.150998 6.391552 8.341378 7.719691 9.621434 9.392424 8.842173 7.513681 5.844055 8.461462 7.033841 8.258825 10.871160 0.000000 5.670638 6.187530 11.928384 12.279329 3.875238 2.555544 5.418545 3.486496 4.317926 2.130671 1.090940 4.978668 4.156063 8.452387 6.516881 7.555531 9.189515 8.790691 10.424860 10.148053 9.786183 7.802684 6.362787 8.803924 7.566963 8.705267 11.570772 1.773408 0.000000 5.363108 5.328492 11.710398 11.863095 4.183573 3.180238 4.316253 2.961180 4.128993 2.144476 1.093898 5.516628 3.112109 7.682872 6.435419 6.595667 8.367361 8.254044 9.938626 9.475577 9.374461 7.685423 6.503524 8.826366 7.828233 8.894892 11.198709 1.763489 1.772828 0.000000 3.322934 5.710183 8.084077 8.488779 2.104858 2.978215 6.221133 4.133074 3.023460 4.033594 5.335202 1.091808 5.502714 6.812964 3.144380 6.944189 7.166565 6.715142 7.313865 7.410536 6.972766 3.863667 3.123013 4.439867 3.812020 4.418502 7.918476 5.806920 5.398941 6.111192 0.000000 2.609169 5.347394 7.911692 7.838342 2.085330 3.289826 5.932348 4.005473 2.702495 4.196755 5.616565 1.088806 5.304099 6.361417 2.871005 6.531052 6.407296 6.573036 6.853285 6.656745 6.816396 3.272827 3.598449 4.225289 4.476833 4.746868 7.468363 6.275689 5.824860 6.122879 1.780471 0.000000 3.872741 6.337330 9.483165 9.570224 2.072092 2.566992 6.602390 4.248720 3.320652 3.818015 4.980991 1.088107 5.684039 7.736281 4.262575 7.672966 7.951936 7.912856 8.479894 8.322329 8.284110 4.929266 4.593616 5.773308 5.487451 6.020808 9.138233 5.736606 4.863663 5.582328 1.783917 1.777076 0.000000 4.346650 3.207260 9.993346 10.153864 4.310218 3.968171 1.963521 2.144920 3.496568 2.676754 2.697788 5.756217 1.086329 5.540291 5.343312 4.290155 6.342677 6.200311 8.058806 7.567256 7.447298 6.552274 5.443404 7.660388 6.747193 7.752163 9.433860 2.613879 3.784941 2.462182 6.244523 6.107567 6.251214 0.000000 4.437623 2.080022 7.104218 6.872604 6.297165 6.908690 2.578053 4.701309 4.949027 6.091531 6.871706 7.280311 3.775073 2.155666 4.914551 1.093162 2.658511 3.398936 4.818114 4.036532 4.560360 5.371105 5.420169 6.245922 6.293931 6.671721 6.271451 6.805144 7.921768 6.763462 7.630382 7.015370 8.167535 4.440578 0.000000 4.713288 2.078894 6.804466 7.143091 6.347632 6.861140 2.563650 4.703095 5.049825 6.011086 6.704437 7.365288 3.766389 2.155035 4.857472 1.093599 3.368108 2.694517 4.815859 4.535444 4.059053 5.517695 4.888414 6.144113 5.596469 6.189085 6.282946 6.385641 7.740516 6.804528 7.490773 7.291334 8.314522 4.415782 1.784618 0.000000 4.326982 3.387306 5.748342 4.897744 6.598694 7.572651 4.429201 5.724491 5.371202 7.126251 8.228626 7.161219 5.326333 2.151555 4.558127 2.722101 1.084207 3.396212 3.398392 2.147200 3.874357 4.353665 5.467765 5.140396 6.111319 5.975695 4.621594 8.385584 9.171170 8.194621 7.517960 6.561907 8.075742 6.199205 2.433019 3.678682 0.000000 4.618201 3.181822 4.787846 5.756048 6.308614 7.072787 4.238503 5.393876 5.215316 6.604645 7.566837 6.945085 5.062573 2.151147 4.015319 2.709326 3.395669 1.084055 3.396873 3.871199 2.145116 4.437456 3.654857 4.521745 3.768592 4.216962 4.658766 7.249289 8.446498 7.986439 6.735672 6.846148 8.006212 5.936369 3.726204 2.503778 4.290373 0.000000 5.323779 5.253181 3.992837 2.540390 7.634995 8.835593 6.532005 7.367400 6.622507 8.695097 9.982118 7.762281 7.303586 3.401878 4.993482 4.668586 2.150315 3.869812 2.151136 1.082709 3.401450 4.127475 5.887132 4.345283 6.034844 5.350511 2.665811 10.172622 10.820294 10.117012 7.922780 6.985745 8.710797 8.292731 4.730781 5.475131 2.478189 4.953826 0.000000 5.557406 5.115321 2.427593 3.962259 7.378161 8.402297 6.395413 7.104508 6.489081 8.263407 9.433551 7.557321 7.104163 3.398129 4.498211 4.654867 3.871294 2.143149 2.158008 3.404064 1.081203 4.214613 4.248771 3.593265 3.636386 3.269444 2.743189 9.247014 10.202827 9.939102 7.178385 7.249046 8.640362 8.088312 5.503855 4.758039 4.955448 2.466824 4.296872 0.000000 2.558954 4.417299 5.091679 4.595150 4.437407 5.776405 5.600998 5.072277 3.858874 6.070432 7.535760 4.198969 5.717286 4.113438 2.142380 4.927591 3.672067 4.373036 3.803544 3.504516 4.235772 1.082905 3.400727 2.165215 3.873347 3.410092 4.346987 7.938025 8.132744 7.875872 4.382685 3.348966 5.111004 6.766964 5.353875 5.839749 3.988942 5.092056 3.706009 4.874148 0.000000 2.701380 3.481771 6.615370 7.442213 3.023870 3.723796 4.127315 3.126338 2.567292 3.762154 4.947127 3.562950 3.862304 4.500149 2.153359 4.517358 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4.295859 0.000000 5.256426 6.336212 3.541781 4.971897 6.357684 7.467050 7.554395 7.092878 6.058087 7.854949 9.174282 5.938763 7.731636 5.543577 3.855896 6.611042 5.828069 4.578869 4.217272 5.251062 3.812450 3.400881 3.404643 2.154128 2.153565 1.083455 4.128626 9.179579 9.643813 9.901583 5.243926 5.685157 6.894481 8.751484 7.523296 6.941605 6.758665 4.751110 5.848793 3.332105 4.307410 4.303570 2.484583 2.484986 0.000000 7.464053 7.822983 0.971558 2.304785 9.315119 10.551908 9.212173 9.596541 8.643539 10.706092 12.051795 9.029839 9.836045 5.912848 6.320988 7.391754 5.593213 5.112528 3.203404 4.362730 3.726385 5.326804 6.447655 4.251185 5.583695 4.413434 1.896429 12.059236 12.724119 12.551591 8.632383 8.438550 10.020268 10.894191 8.001448 7.763997 6.501318 5.755686 4.516206 3.369004 5.628320 7.406241 3.616948 6.040336 3.952566 0.000000 C20H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2431,-.4468,-.9833;.9708,2.0887,.104;-5.2175,-.9021,.8284;-5.4348,-.4221,-1.3558;3.2594,-1.5799,-.6109;4.5452,-1.3694,-.2106;2.1905,2.7734,.2272;3.3705,.5829,-.1171;2.5282,-.4471,-.5511;4.6263,-.0747,.07;5.9091,.5349,.5301;2.7971,-2.9102,-.9791;3.2127,2.0031,.1143;-1.3876,2.222,.117;.2821,-1.1154,-.2116;-.1226,3.0246,.237;-2.0381,2.099,-1.1145;-1.8962,1.5473,1.2314;-3.6769,.6313,-.117;-3.1763,1.311,-1.2331;-3.0325,.7571,1.1205;-.864,-1.5235,-.8844;.4514,-1.345,1.1494;-1.8592,-2.1912,-.1758;-.5523,-2.0221,1.8436;-1.7056,-2.449,1.1873;-4.8481,-.2576,-.2975;5.7977,.9859,1.52;6.6892,-.2261,.5812;6.2376,1.3225,-.1543;2.4024,-3.4351,-.107;2.0173,-2.8227,-1.7339;3.64,-3.4612,-1.3915;4.1415,2.5522,.2409;-.0526,3.7757,-.5541;-.057,3.5165,1.2115;-1.645,2.6165,-1.9824;-1.3916,1.6358,2.1867;-3.6718,1.2056,-2.1901;-3.4064,.2268,1.9854;-.9653,-1.3139,-1.942;1.3449,-1.0045,1.6579;-2.7618,-2.5,-.6904;-.4288,-2.2059,2.9047;-2.4851,-2.9656,1.7344;-5.9733,-1.4765,.6216; 0.3804136 0.1274570 0.1067586 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= 708 RedAO= T EigKep= 1.01D-06 NBF= 708 NBsUse= 705 1.00D-06 EigRej= 9.55D-07 NBFU= 705 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= 725 725 725 725 725 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.06569972402 -1239.06569972 1 1.234003927152e+03 -7.862940453046e+03 2.903841470947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414483264 LenY= 1413942304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9149 316.70 0.0001 0.000 96 97 0.70303 -1238.92183133 2 Singlet-A 4.0375 307.08 0.0035 0.000 95 97 0.69803 3 Singlet-A 4.5055 275.19 0.0244 0.000 92 97 0.10506 93 97 -0.39544 94 97 0.54738 4 Singlet-A 4.6891 264.41 0.0819 0.000 91 99 -0.11573 92 97 0.47535 93 97 0.36741 94 97 0.18732 96 98 -0.23827 5 Singlet-A 4.7343 261.89 0.0115 0.000 92 97 0.28570 93 97 -0.31260 94 97 -0.30120 95 98 0.45702 6 Singlet-A 4.7415 261.49 0.0383 0.000 92 97 -0.30782 93 97 0.23216 94 97 0.23115 95 98 0.52152 7 Singlet-A 4.7566 260.66 0.2990 0.000 91 97 0.20117 92 97 0.10892 93 97 0.19487 96 98 0.61909 8 Singlet-A 4.9827 248.83 0.0056 0.000 88 97 0.68319 9 Singlet-A 5.0900 243.58 0.0845 0.000 91 97 0.43299 96 99 0.50885 10 Singlet-A 5.1207 242.13 0.0343 0.000 91 97 0.17186 93 98 -0.11021 93 99 -0.10055 93 101 0.13019 94 99 0.10074 94 101 -0.13794 95 100 0.49031 96 99 -0.32157 96 100 -0.14678 PT63559.200S 2024-08-23T04:28:47.000 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0.03537 0.03788 0.04074 0.04308 0.04840 0.05239 0.05499 0.06107 0.06346 0.06522 0.06978 0.07412 0.07520 0.07739 0.08298 0.08472 0.08722 0.09405 0.09496 0.09607 0.10126 0.10669 0.10875 0.11170 0.11443 0.11648 0.11922 0.12110 0.12309 0.12950 0.13188 0.13769 0.13946 0.14051 0.14448 0.14494 0.14931 0.15229 0.15420 0.15809 0.16092 0.16585 0.16763 0.16968 0.17101 0.17552 0.17953 0.18144 0.18383 0.18492 0.18794 0.19061 0.19242 0.19327 0.19727 0.19833 0.20122 0.20228 0.20392 0.20474 0.20939 0.21059 0.21395 0.21653 0.21904 0.22077 0.22382 0.22607 0.22718 0.22913 0.23289 0.23323 0.23456 0.23903 0.24032 0.24345 0.24730 0.24851 0.24973 0.25320 0.25399 0.25870 0.26065 0.26239 0.26650 0.26814 0.27004 0.27117 0.27461 0.27656 0.27763 0.27924 0.28178 0.28583 0.28760 0.28979 0.29378 0.29556 0.29825 0.30343 0.30767 0.30935 0.31349 0.31504 0.31589 0.31946 0.32162 0.32389 0.32735 0.32828 0.33002 0.33614 0.33856 0.34280 0.34488 0.34766 0.35085 0.35598 0.35825 0.36011 0.36345 0.36683 0.36773 0.37374 0.37943 0.38407 0.38797 0.39121 0.40059 0.40838 0.41300 0.42213 0.42700 0.43349 0.43685 0.44135 0.44476 0.45371 0.45898 0.46868 0.47501 0.47849 0.48308 0.48379 0.49324 0.50391 0.50741 0.51743 0.52564 0.53480 0.53975 0.54071 0.54709 0.55837 0.56409 0.56844 0.57173 0.57472 0.58247 0.58513 0.59090 0.59557 0.60011 0.60715 0.60807 0.61495 0.61692 0.62657 0.62920 0.63136 0.63699 0.64090 0.64633 0.65279 0.65559 0.66422 0.66781 0.67375 0.67714 0.68416 0.68616 0.68956 0.69242 0.69848 0.70422 0.70642 0.71098 0.71245 0.71730 0.71968 0.72319 0.72801 0.73328 0.73592 0.74013 0.74397 0.74832 0.75010 0.75622 0.75920 0.76374 0.76857 0.77353 0.77536 0.78110 0.79183 0.79354 0.79842 0.80248 0.82119 0.82313 0.83040 0.83414 0.84496 0.84884 0.85103 0.85868 0.86269 0.86692 0.87495 0.87769 0.88672 0.88777 0.89988 0.90592 0.90901 0.91442 0.91952 0.93143 0.93917 0.94660 0.94805 0.95538 0.96028 0.96191 0.96417 0.97516 0.98655 0.99106 0.99573 1.00361 1.00928 1.01597 1.02363 1.03039 1.03542 1.04288 1.04755 1.04894 1.06204 1.06595 1.07225 1.08635 1.08979 1.09811 1.10137 1.10449 1.11290 1.12002 1.12143 1.12665 1.13158 1.14167 1.14590 1.14846 1.15985 1.16371 1.17702 1.18667 1.19610 1.20016 1.20877 1.21367 1.22603 1.23274 1.23893 1.25036 1.26125 1.27333 1.28897 1.28954 1.30341 1.31786 1.33424 1.34209 1.35610 1.36113 1.37509 1.39415 1.41163 1.42049 1.42847 1.43746 1.45696 1.46408 1.46965 1.47743 1.49235 1.49916 1.50518 1.50701 1.51558 1.52206 1.52434 1.53256 1.53597 1.55152 1.55449 1.55744 1.56503 1.57167 1.57400 1.58025 1.58158 1.58552 1.59957 1.60678 1.61352 1.61855 1.62762 1.63395 1.64082 1.64539 1.64803 1.65305 1.66028 1.67116 1.67528 1.68436 1.68623 1.69297 1.69389 1.70127 1.71295 1.72319 1.72927 1.73232 1.74466 1.75196 1.75567 1.76348 1.77403 1.78440 1.79214 1.79823 1.80449 1.81448 1.81613 1.82397 1.83138 1.83721 1.85826 1.86704 1.86966 1.87241 1.88750 1.90367 1.90707 1.91598 1.91714 1.92832 1.93404 1.93908 1.94297 1.95393 1.95825 1.96841 1.97387 1.98624 1.99120 1.99383 2.00025 2.00145 2.01519 2.02079 2.02131 2.03162 2.03925 2.04783 2.05624 2.07286 2.07794 2.08788 2.09596 2.10420 2.11394 2.12047 2.12588 2.13357 2.13973 2.15439 2.15802 2.17300 2.19282 2.20182 2.21128 2.22031 2.22729 2.23986 2.24342 2.27471 2.29230 2.32788 2.33045 2.34252 2.35660 2.36842 2.39267 2.40704 2.42448 2.43285 2.44558 2.45725 2.45969 2.46699 2.47449 2.47880 2.48624 2.49235 2.49576 2.50593 2.51870 2.52920 2.55175 2.56241 2.58314 2.59026 2.60955 2.61472 2.62562 2.64011 2.64899 2.65352 2.65475 2.66541 2.66778 2.68374 2.69012 2.69595 2.69918 2.71474 2.73455 2.74715 2.75245 2.77111 2.77502 2.77990 2.78879 2.79310 2.79888 2.80264 2.80379 2.81766 2.82517 2.83624 2.83677 2.84447 2.84890 2.85759 2.86207 2.86820 2.87374 2.88924 2.89343 2.89537 2.90468 2.90997 2.91284 2.92502 2.93718 2.94627 2.95307 2.96118 2.96512 2.97120 2.98521 3.00158 3.00376 3.00561 3.02605 3.03020 3.04853 3.05990 3.06922 3.07611 3.09068 3.10228 3.11482 3.12229 3.14032 3.16552 3.17444 3.18179 3.18895 3.20587 3.22115 3.24331 3.24911 3.28382 3.30464 3.31269 3.34950 3.35995 3.36665 3.38619 3.39648 3.43748 3.45752 3.46127 3.48198 3.52111 3.53813 3.54482 3.55429 3.56570 3.59158 3.60675 3.65607 3.67621 3.69525 3.70725 3.71725 3.75220 3.76680 3.78516 3.79780 3.83167 3.84083 3.85574 3.85721 3.89032 3.92101 3.93055 3.99771 4.00126 4.01207 4.03144 4.04174 4.08815 4.12071 4.13306 4.16418 4.17257 4.18931 4.19123 4.24125 4.25610 4.30815 4.35073 4.39633 4.47940 4.60365 4.80740 4.84572 4.85207 4.99242 4.99497 5.05599 5.08165 5.18726 5.20149 5.41318 5.44063 5.49045 5.51215 5.64413 5.76833 5.85924 5.90439 23.65084 23.68523 23.72626 23.81244 23.89893 23.92582 23.94561 23.96107 23.97063 23.98181 23.98566 23.99784 24.01812 24.05692 24.08448 24.09129 24.10435 24.10712 24.18480 24.20123 35.53537 35.56358 35.60277 49.88457 49.93105 49.99809 50.02705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.009225 0.020360 -0.218641 -0.410965 0.074825 -0.160547 -0.285582 1.069501 0.088214 -0.154720 -0.696509 -0.324089 -0.772474 0.747516 0.354079 -0.620137 -0.737349 -0.191245 0.598293 -0.530944 -0.153962 -0.131829 -0.305321 -0.121899 -0.597124 -0.273868 0.125723 0.183929 0.173373 0.183814 0.208466 0.204938 0.203683 0.196244 0.190230 0.193145 0.163238 0.161868 0.171394 0.164477 0.167058 0.194576 0.170738 0.168137 0.164259 0.335900 -0.00000 0.1110 -2.2722 2.7353 3.5577 -162.7570 -150.2699 -151.2586 9.3605 -11.4015 -1.5545 -7.9952 4.4920 3.5032 9.3605 -11.4015 -1.5545 33.9761 -35.9379 9.3160 -34.8682 -1.5888 92.1505 9.3477 -3.6927 -13.7713 25.9691 -9479.8472 -3000.5490 -871.1634 732.8022 -436.0138 -27.1486 7.6151 -31.7652 -20.0634 -1999.7859 -1875.1202 -600.9077 -59.8408 -52.5027 -19.8532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Fenpyroximate_E CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.0656997 RMSD=7.108e-09 PG=C01 [X(C20H19N3O4)] 0 1.3031228117 -0.0078370611 -1.0229636814 0 0.7586165278 2.0442699332 0.7595243023 0 -5.0709375166 -1.6465060328 0.3606698442 0 -5.3383986246 -0.5601676597 -1.5878811448 0 3.4298083678 -0.9866148195 -0.939051009 0 4.6853615431 -0.7743710538 -0.4527800365 0 1.8972311882 2.7824885072 1.1203357402 0 3.3068308859 0.928902582 0.1787873658 0 2.5807066566 -0.0051403955 -0.5689719705 0 4.6261992651 0.3783233782 0.2025597561 0 5.8356753453 0.9509918089 0.8644950617 0 3.1139091083 -2.1860988389 -1.7009552987 0 2.9966732436 2.1906927181 0.8167271858 0 -1.6004188188 1.9241091143 0.7350116003 0 0.4197739414 -0.9718462664 -0.5166158133 0 -0.4294625589 2.7798174003 1.1292416584 0 -2.2336223992 2.1088612542 -0.4977560424 0 -2.0334576865 0.8984602556 1.5812781074 0 -3.7046280319 0.2494845547 -0.0355254389 0 -3.2801423095 1.2796818982 -0.8822034882 0 -3.0778758156 0.0650195384 1.2037134643 0 -0.6755214539 -1.2756454282 -1.3171118353 0 0.612539385 -1.5793029262 0.7193600129 0 -1.5929447622 -2.2234956081 -0.871765803 0 -0.3123979821 -2.5325114836 1.1478809896 0 -1.4127811073 -2.8598559727 0.3572500475 0 -4.7730908135 -0.6603192315 -0.5100757984 0 5.6759793166 1.0713160811 1.9395141597 0 6.6932774249 0.2940977482 0.7123170937 0 6.0773857245 1.9366725211 0.4563002026 0 2.7778895018 -2.9855436939 -1.0376128091 0 2.3292918544 -1.957644492 -2.4204576291 0 4.0113443077 -2.4987260141 -2.2309101622 0 3.8606791837 2.7693524256 1.1309828952 0 -0.4407021106 3.7362068512 0.5999071556 0 -0.4175390643 2.9617151295 2.2075414279 0 -1.8984573932 2.8997504053 -1.1593181101 0 -1.5415490119 0.7485995706 2.5356069227 0 -3.7611112168 1.4148732084 -1.8427509148 0 -3.3924987415 -0.7352036162 1.8591946533 0 -0.7986477385 -0.771005812 -2.267302003 0 1.4639816704 -1.3164161397 1.334831892 0 -2.4569154141 -2.4553626805 -1.4839551975 0 -0.1699951592 -3.0115378921 2.1097995685 0 -2.1320948474 -3.5938045064 0.7004427653 0 -5.7603226186 -2.2073228818 -0.0319592923 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3031,-.0078,-1.023;.7586,2.0443,.7595;-5.0709,-1.6465,.3607;-5.3384,-.5602,-1.5879;3.4298,-.9866,-.9391;4.6854,-.7744,-.4528;1.8972,2.7825,1.1203;3.3068,.9289,.1788;2.5807,-.0051,-.569;4.6262,.3783,.2026;5.8357,.951,.8645;3.1139,-2.1861,-1.701;2.9967,2.1907,.8167;-1.6004,1.9241,.735;.4198,-.9718,-.5166;-.4295,2.7798,1.1292;-2.2336,2.1089,-.4978;-2.0335,.8985,1.5813;-3.7046,.2495,-.0355;-3.2801,1.2797,-.8822;-3.0779,.065,1.2037;-.6755,-1.2756,-1.3171;.6125,-1.5793,.7194;-1.5929,-2.2235,-.8718;-.3124,-2.5325,1.1479;-1.4128,-2.8599,.3573;-4.7731,-.6603,-.5101;5.676,1.0713,1.9395;6.6933,.2941,.7123;6.0774,1.9367,.4563;2.7779,-2.9855,-1.0376;2.3293,-1.9576,-2.4205;4.0113,-2.4987,-2.2309;3.8607,2.7694,1.131;-.4407,3.7362,.5999;-.4175,2.9617,2.2075;-1.8985,2.8998,-1.1593;-1.5415,.7486,2.5356;-3.7611,1.4149,-1.8428;-3.3925,-.7352,1.8592;-.7986,-.771,-2.2673;1.464,-1.3164,1.3348;-2.4569,-2.4554,-1.484;-.17,-3.0115,2.1098;-2.1321,-3.5938,.7004;-5.7603,-2.2073,-.032; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenpyroximate_E CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1386 A 1224 A 1224 1775 1386 96 96 2486.0715215032 46 46 46 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 -0.0544491925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772164 0.000000 6.725201 6.911195 0.000000 6.688349 7.033278 2.246891 0.000000 2.342614 4.382543 8.624814 8.802516 0.000000 3.514573 4.983347 9.828921 10.090099 1.363056 0.000000 3.568279 1.404135 8.291469 8.417965 4.560264 4.785354 0.000000 2.517247 2.841601 8.766574 8.948656 2.221237 2.280431 2.511825 0.000000 1.355853 3.047129 7.880734 8.003653 1.349527 2.243833 3.330432 1.399584 0.000000 3.562845 4.247798 9.907542 10.167579 2.144221 1.327281 3.750945 1.429838 2.219537 0.000000 5.002588 5.194497 11.222969 11.539397 3.577051 2.456687 4.350997 2.620255 3.682912 1.492963 0.000000 2.912635 5.431149 8.457729 8.608016 1.455697 2.453646 5.841819 3.643334 2.514413 3.533646 4.881689 0.000000 3.329581 2.243571 8.945302 9.100703 3.655906 3.640731 1.284980 1.447508 2.629615 2.513412 3.098237 5.050621 0.000000 3.905566 2.362221 4.993388 5.053707 6.047974 6.942887 3.621995 5.037948 4.785832 6.437681 7.500615 6.712126 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4.295859 0.000000 5.256426 6.336212 3.541781 4.971897 6.357684 7.467050 7.554395 7.092878 6.058087 7.854949 9.174282 5.938763 7.731636 5.543577 3.855896 6.611042 5.828069 4.578869 4.217272 5.251062 3.812450 3.400881 3.404643 2.154128 2.153565 1.083455 4.128626 9.179579 9.643813 9.901583 5.243926 5.685157 6.894481 8.751484 7.523296 6.941605 6.758665 4.751110 5.848793 3.332105 4.307410 4.303570 2.484583 2.484986 0.000000 7.464053 7.822983 0.971558 2.304785 9.315119 10.551908 9.212173 9.596541 8.643539 10.706092 12.051795 9.029839 9.836045 5.912848 6.320988 7.391754 5.593213 5.112528 3.203404 4.362730 3.726385 5.326804 6.447655 4.251185 5.583695 4.413434 1.896429 12.059236 12.724119 12.551591 8.632383 8.438550 10.020268 10.894191 8.001448 7.763997 6.501318 5.755686 4.516206 3.369004 5.628320 7.406241 3.616948 6.040336 3.952566 0.000000 C20H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;5;6;7;1;2;3;4;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2431,-.4468,-.9833;.9708,2.0887,.104;-5.2175,-.9021,.8284;-5.4348,-.4221,-1.3558;3.2594,-1.5799,-.6109;4.5452,-1.3694,-.2106;2.1905,2.7734,.2272;3.3705,.5829,-.1171;2.5282,-.4471,-.5511;4.6263,-.0747,.07;5.9091,.5349,.5301;2.7971,-2.9102,-.9791;3.2127,2.0031,.1143;-1.3876,2.222,.117;.2821,-1.1154,-.2116;-.1226,3.0246,.237;-2.0381,2.099,-1.1145;-1.8962,1.5473,1.2314;-3.6769,.6313,-.117;-3.1763,1.311,-1.2331;-3.0325,.7571,1.1205;-.864,-1.5235,-.8844;.4514,-1.345,1.1494;-1.8592,-2.1912,-.1758;-.5523,-2.0221,1.8436;-1.7056,-2.449,1.1873;-4.8481,-.2576,-.2975;5.7977,.9859,1.52;6.6892,-.2261,.5812;6.2376,1.3225,-.1543;2.4024,-3.4351,-.107;2.0173,-2.8227,-1.7339;3.64,-3.4612,-1.3915;4.1415,2.5522,.2409;-.0526,3.7757,-.5541;-.057,3.5165,1.2115;-1.645,2.6165,-1.9824;-1.3916,1.6358,2.1867;-3.6718,1.2056,-2.1901;-3.4064,.2268,1.9854;-.9653,-1.3139,-1.942;1.3449,-1.0045,1.6579;-2.7618,-2.5,-.6904;-.4288,-2.2059,2.9047;-2.4851,-2.9656,1.7344;-5.9733,-1.4765,.6216; 0.3804136 0.1274570 0.1067586 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= 1224 RedAO= T EigKep= 1.02D-06 NBF= 1224 NBsUse= 1219 1.00D-06 EigRej= 7.77D-07 NBFU= 1219 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= 1354 1354 1354 1354 1354 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1239.07129544999 -1239.15057095465 -0.079275504658 -1239.15065611169 -0.000085157043 -1239.15092554487 -0.000269433184 -1239.15095502813 -0.000029483253 -1239.15095945803 -0.000004429906 -1239.15095971617 -0.000000258141 -1239.15095975441 -0.000000038239 -1239.15095975711 -0.000000002702 -1239.15095975751 -0.000000000395 -1239.15095975722 0.000000000287 -1239.15095976 11 1.233586124005e+03 -7.862929711634e+03 2.904163272649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411711992 LenY= 1409789610 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. PT58535.800S 2024-08-23T06:31:47.000 -19.18369 -19.17660 -19.16783 -19.12505 -14.39842 -14.36359 -14.33644 -10.31899 -10.27895 -10.24443 -10.22110 -10.21597 -10.21011 -10.20337 -10.19699 -10.19451 -10.18680 -10.18650 -10.18630 -10.18160 -10.18111 -10.17881 -10.17807 -10.17804 -10.17600 -10.17134 -10.16448 -1.11601 -1.10961 -1.08604 -1.04986 -1.02690 -0.88849 -0.87007 -0.86475 -0.85505 -0.80140 -0.78731 -0.75956 -0.75562 -0.75025 -0.74398 -0.70853 -0.68943 -0.64959 -0.64338 -0.62398 -0.62037 -0.61746 -0.58875 -0.57947 -0.56812 -0.54501 -0.53825 -0.51874 -0.50971 -0.49921 -0.49504 -0.49293 -0.48391 -0.47408 -0.47163 -0.46519 -0.45396 -0.44591 -0.44389 -0.43662 -0.43414 -0.43071 -0.42979 -0.42522 -0.42133 -0.41386 -0.40548 -0.40322 -0.39447 -0.38590 -0.38130 -0.37586 -0.37291 -0.36661 -0.36044 -0.35461 -0.35010 -0.34551 -0.33927 -0.31093 -0.30097 -0.29327 -0.28595 -0.27497 -0.26945 -0.25914 -0.25791 -0.24008 -0.23236 -0.06913 -0.03952 -0.02476 -0.02063 -0.01007 -0.00028 0.00479 0.00763 0.01599 0.02014 0.02226 0.02798 0.03145 0.03455 0.03656 0.03946 0.04136 0.04714 0.05037 0.05366 0.05983 0.06158 0.06337 0.06796 0.07287 0.07367 0.07600 0.08177 0.08350 0.08645 0.09299 0.09358 0.09514 0.10051 0.10564 0.10691 0.10997 0.11267 0.11462 0.11741 0.11987 0.12152 0.12705 0.13038 0.13569 0.13742 0.13867 0.14203 0.14300 0.14598 0.15012 0.15252 0.15433 0.15624 0.16162 0.16508 0.16573 0.16889 0.17277 0.17595 0.17743 0.17931 0.18106 0.18311 0.18609 0.18782 0.18910 0.19135 0.19277 0.19658 0.19746 0.19903 0.19972 0.20434 0.20496 0.20897 0.21226 0.21242 0.21420 0.21610 0.21864 0.22126 0.22371 0.22678 0.22765 0.22894 0.23168 0.23409 0.23586 0.23955 0.24049 0.24419 0.24557 0.24767 0.25201 0.25520 0.25633 0.26102 0.26143 0.26437 0.26461 0.26742 0.26910 0.26997 0.27195 0.27674 0.27774 0.28020 0.28215 0.28370 0.28855 0.29150 0.29249 0.29779 0.29847 0.30135 0.30391 0.30707 0.30745 0.30989 0.31270 0.31530 0.31862 0.32251 0.32262 0.32728 0.32968 0.33052 0.33258 0.33722 0.33951 0.34284 0.34604 0.35004 0.35295 0.35363 0.35653 0.36165 0.36339 0.36510 0.36989 0.37254 0.37436 0.38491 0.38800 0.39173 0.39725 0.40180 0.40337 0.40474 0.40656 0.41375 0.42030 0.42205 0.42728 0.42930 0.43172 0.43800 0.43906 0.44311 0.44851 0.45042 0.45429 0.45666 0.46200 0.46651 0.46887 0.47236 0.47647 0.48014 0.48292 0.48666 0.49113 0.49540 0.49759 0.50506 0.50899 0.51222 0.51530 0.51754 0.52235 0.52439 0.52958 0.53292 0.53519 0.53943 0.54249 0.54515 0.54828 0.55027 0.55458 0.55723 0.56045 0.56406 0.56531 0.56786 0.56910 0.57356 0.57539 0.58061 0.58264 0.58610 0.58772 0.59001 0.59051 0.59825 0.59946 0.60270 0.60434 0.60540 0.60907 0.61178 0.61433 0.61520 0.62017 0.62467 0.62691 0.62883 0.63029 0.63053 0.63685 0.63814 0.64147 0.64596 0.64913 0.65226 0.65788 0.66262 0.66614 0.66849 0.67399 0.67805 0.68197 0.68321 0.68735 0.69201 0.69785 0.70134 0.70391 0.70435 0.70928 0.71423 0.71610 0.71778 0.72222 0.72575 0.73149 0.73331 0.73788 0.74036 0.74278 0.74929 0.75272 0.75578 0.76029 0.76438 0.76596 0.76744 0.77348 0.77709 0.78547 0.78781 0.79030 0.79392 0.80000 0.80318 0.81010 0.81299 0.82104 0.82528 0.82780 0.83464 0.83872 0.84561 0.84729 0.85198 0.85587 0.85923 0.86445 0.87115 0.87129 0.87532 0.88190 0.88285 0.88725 0.89271 0.89705 0.89827 0.90505 0.90691 0.91437 0.91798 0.92513 0.93097 0.93326 0.93537 0.93891 0.94274 0.94708 0.95134 0.95468 0.95966 0.96327 0.97825 0.98374 0.98560 0.98741 0.99595 1.00214 1.00374 1.01159 1.02026 1.02202 1.02411 1.03060 1.04487 1.04855 1.04982 1.05311 1.05974 1.06499 1.06744 1.07374 1.07438 1.07964 1.08373 1.08928 1.09508 1.09929 1.09948 1.11014 1.11520 1.11796 1.12006 1.12642 1.13057 1.13318 1.13692 1.14158 1.14446 1.14763 1.15116 1.15368 1.15906 1.16381 1.16767 1.17418 1.17963 1.18093 1.18805 1.19164 1.20137 1.20417 1.20527 1.20993 1.21473 1.21782 1.22079 1.22220 1.22553 1.22917 1.23055 1.23831 1.24400 1.24666 1.25042 1.25241 1.25520 1.25912 1.26149 1.26772 1.27477 1.27731 1.28358 1.28642 1.28915 1.29117 1.29424 1.29795 1.30255 1.30565 1.31226 1.31592 1.31789 1.32220 1.32328 1.32869 1.33329 1.33837 1.34793 1.35178 1.35557 1.35724 1.36251 1.36306 1.36604 1.37161 1.37437 1.37819 1.38036 1.38258 1.38404 1.39033 1.39638 1.39989 1.40124 1.40702 1.40846 1.41347 1.41890 1.42494 1.42526 1.43042 1.43312 1.44096 1.44441 1.45324 1.45404 1.45938 1.45998 1.46369 1.46965 1.47296 1.47895 1.48291 1.48573 1.49024 1.49742 1.50237 1.50702 1.50880 1.51662 1.52574 1.52747 1.53293 1.53743 1.53965 1.54710 1.55330 1.55562 1.56194 1.56535 1.56959 1.57308 1.58111 1.58370 1.58600 1.58766 1.59345 1.60091 1.60595 1.61328 1.62013 1.62328 1.62631 1.63516 1.64465 1.64797 1.65250 1.65540 1.66352 1.67382 1.67778 1.68540 1.68852 1.69366 1.70011 1.70878 1.71795 1.72035 1.72568 1.73800 1.74180 1.74844 1.75482 1.75850 1.76481 1.77857 1.78734 1.78991 1.79726 1.80636 1.82588 1.82930 1.83817 1.83907 1.84534 1.85702 1.86674 1.87045 1.88233 1.88889 1.89684 1.90412 1.92564 1.92780 1.94058 1.94853 1.95408 1.96133 1.96603 1.97223 1.98037 1.98232 1.99434 1.99666 2.00790 2.01053 2.01358 2.02023 2.02621 2.03088 2.03691 2.04341 2.04991 2.05451 2.06607 2.07050 2.08248 2.08410 2.08494 2.09096 2.09987 2.10641 2.11479 2.12732 2.13181 2.13492 2.13982 2.14443 2.16112 2.16905 2.17805 2.18926 2.19188 2.19767 2.20606 2.20916 2.21855 2.22770 2.23314 2.26759 2.26866 2.27471 2.28810 2.29901 2.30765 2.32444 2.32901 2.34210 2.34405 2.35886 2.37697 2.38254 2.39058 2.39561 2.40390 2.41535 2.42291 2.43251 2.43464 2.44961 2.45718 2.46698 2.48596 2.49189 2.49916 2.51542 2.52524 2.54068 2.54365 2.55871 2.56285 2.56747 2.57526 2.57812 2.60015 2.62480 2.63065 2.63765 2.65153 2.66055 2.67312 2.68246 2.69456 2.71681 2.73085 2.74599 2.74734 2.75801 2.76064 2.76934 2.77280 2.78301 2.78982 2.79140 2.80275 2.80615 2.81518 2.83013 2.83225 2.83807 2.84206 2.84458 2.85467 2.85974 2.86234 2.87078 2.87300 2.88050 2.88910 2.89497 2.89607 2.90334 2.91401 2.91840 2.92504 2.92870 2.93277 2.93827 2.94732 2.95384 2.96065 2.96387 2.96926 2.97054 2.97610 2.98528 2.99021 2.99846 3.00391 3.01527 3.02109 3.03243 3.03662 3.04228 3.04737 3.05162 3.06340 3.07782 3.08576 3.09184 3.10477 3.11039 3.11434 3.12085 3.12341 3.12910 3.14055 3.15050 3.15826 3.16300 3.17166 3.17413 3.18717 3.18882 3.19564 3.19965 3.21215 3.21769 3.22443 3.22975 3.23593 3.24103 3.25041 3.25747 3.26368 3.26849 3.27308 3.28321 3.28603 3.28807 3.29447 3.29624 3.30567 3.30944 3.31105 3.31735 3.32200 3.32528 3.33425 3.34121 3.34419 3.34903 3.35674 3.36081 3.37280 3.37803 3.38205 3.39064 3.39696 3.40176 3.40672 3.41978 3.42289 3.42548 3.43173 3.43937 3.45091 3.45501 3.46079 3.46385 3.46744 3.47305 3.47757 3.48239 3.49650 3.49869 3.51343 3.51459 3.52545 3.52756 3.53549 3.53748 3.54136 3.54883 3.56020 3.56989 3.57730 3.58696 3.59095 3.59735 3.60320 3.61023 3.61691 3.62615 3.63209 3.63888 3.64626 3.64693 3.65323 3.65528 3.66726 3.67874 3.68066 3.68642 3.69800 3.70801 3.71107 3.71599 3.72682 3.73193 3.74106 3.74889 3.75359 3.76181 3.76843 3.77393 3.78308 3.78997 3.80435 3.80553 3.81016 3.82251 3.83529 3.84137 3.84892 3.86024 3.86306 3.87647 3.88383 3.89860 3.90265 3.91278 3.91900 3.93366 3.95642 3.97254 3.97739 3.98521 3.98880 3.99139 4.01903 4.02273 4.04325 4.05085 4.07767 4.08052 4.08316 4.09211 4.10358 4.10592 4.12200 4.13480 4.14592 4.16244 4.16963 4.17950 4.18715 4.19786 4.20411 4.21269 4.22036 4.23618 4.23840 4.24857 4.25293 4.26153 4.26717 4.27219 4.27806 4.28883 4.29246 4.30004 4.30847 4.31373 4.31919 4.33512 4.34092 4.34921 4.35656 4.35825 4.35901 4.36390 4.36903 4.36977 4.37360 4.38795 4.38987 4.39411 4.40835 4.41127 4.41155 4.42195 4.42991 4.43566 4.43839 4.44456 4.45261 4.47071 4.47538 4.48156 4.48515 4.50667 4.51054 4.51446 4.52512 4.53138 4.53511 4.54157 4.54882 4.56701 4.57407 4.58800 4.58961 4.59764 4.59937 4.61311 4.61735 4.62849 4.62914 4.64369 4.65211 4.66144 4.66822 4.67811 4.70328 4.71483 4.73091 4.75170 4.75563 4.77662 4.77970 4.78442 4.81519 4.82295 4.84005 4.84735 4.85571 4.86889 4.87369 4.89295 4.89687 4.92004 4.92167 4.96353 4.96984 4.99911 5.00804 5.02926 5.03694 5.04317 5.08249 5.09489 5.10005 5.11438 5.12869 5.15157 5.17031 5.17718 5.23875 5.25025 5.25341 5.27244 5.28552 5.33916 5.35415 5.37630 5.40406 5.40657 5.42720 5.43277 5.45512 5.46519 5.47843 5.49748 5.51597 5.54284 5.55234 5.55790 5.58138 5.58398 5.63330 5.64230 5.67375 5.68366 5.69852 5.73704 5.75363 5.76080 5.78602 5.80009 5.81375 5.82546 5.82951 5.84178 5.86772 5.87574 5.88623 5.93806 5.94558 5.95042 5.96198 5.96630 5.97452 5.97819 5.98233 5.99162 6.02070 6.03215 6.06124 6.09003 6.10798 6.15906 6.19121 6.22872 6.30375 6.36576 6.41448 6.44734 6.49929 6.55060 6.57575 6.69858 6.77075 6.80418 6.95417 6.96124 6.97920 7.08006 7.10838 7.12849 7.14480 7.15160 7.16244 7.17482 7.18401 7.18703 7.19473 7.19960 7.20294 7.21655 7.21753 7.23274 7.24349 7.29203 7.31347 7.31797 7.33284 7.33358 7.33973 7.34685 7.35196 7.36985 7.37975 7.38678 7.39172 7.40345 7.42135 7.42896 7.43957 7.45272 7.46317 7.47317 7.47838 7.48062 7.49233 7.50608 7.51314 7.52331 7.53731 7.56894 7.58504 7.60028 7.62761 7.63847 7.64312 7.65660 7.66264 7.67105 7.67666 7.68096 7.69788 7.70889 7.73301 7.76593 7.85377 7.86628 7.87138 7.88600 7.90425 7.91645 7.93868 7.95194 7.96346 7.96910 7.97712 7.98262 7.98626 7.99149 7.99771 8.00236 8.02111 8.03399 8.08894 8.11120 8.12050 8.12611 8.16601 8.19926 8.22357 8.26720 8.27338 8.28734 8.31066 8.31866 8.35989 8.38396 8.41259 8.41562 8.44063 8.48585 8.48839 8.50587 8.63411 8.66483 8.71755 8.76546 8.81436 9.39307 9.40040 10.20676 10.28732 10.44180 10.50238 10.50604 10.60205 10.63046 10.78079 10.80577 10.98748 11.07131 11.12639 11.22578 11.46561 12.21134 14.34173 14.38777 14.41725 14.44428 14.47599 14.47842 14.48989 14.51297 14.52512 14.58931 14.66448 14.70705 14.74347 14.87470 14.90200 15.04203 15.04358 15.15856 15.17357 15.23935 24.06462 24.07380 24.40555 24.43053 24.44884 24.73246 24.93904 24.97848 24.98887 24.99758 25.07569 25.09781 25.20992 25.36786 25.40197 25.41419 25.43853 25.46937 25.79465 25.82111 36.16374 36.23203 36.26051 50.18511 50.24935 50.33502 50.46123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.621828 -0.462126 -0.618367 -0.849204 -0.522921 -0.724249 -0.589972 0.512442 0.876789 0.388962 -0.497281 -0.131133 0.012870 0.647664 1.381486 -0.065891 -0.360506 -0.365195 0.533058 -0.403955 -0.281472 -0.448723 -0.463236 0.044130 -0.485896 -0.507849 0.708600 0.183226 0.159355 0.183507 0.164123 0.183462 0.161446 0.194531 0.160818 0.162239 0.152233 0.147712 0.173180 0.149630 0.159693 0.175228 0.138456 0.160752 0.154824 0.329390 -0.00000 0.1761 -2.2690 2.6834 3.5185 -163.0374 -150.3628 -150.8747 8.8182 -11.8053 -1.5758 -8.2791 4.3955 3.8836 8.8182 -11.8053 -1.5758 35.7849 -35.8179 8.7403 -34.9631 -1.7242 92.2004 9.3135 -3.7448 -13.6318 25.6022 -9491.0656 -3000.4352 -871.2309 714.9283 -442.2723 -28.6268 7.5070 -32.9742 -19.1046 -1998.4182 -1866.6878 -601.4645 -60.6503 -52.3078 -19.2116 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ12 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Fenpyroximate_E CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1239.1509598 RMSD=6.196e-09 Dipole=0.1649868,-1.1554764,0.7442575 Quadrupole=-7.4487834,5.619322,1.8294614,7.7185796,-6.5947184,-1.2534385 PG=C01 [X(C20H19N3O4)] 0 1.3031228117 -0.0078370611 -1.0229636814 0 0.7586165278 2.0442699332 0.7595243023 0 -5.0709375166 -1.6465060328 0.3606698442 0 -5.3383986246 -0.5601676597 -1.5878811448 0 3.4298083678 -0.9866148195 -0.939051009 0 4.6853615431 -0.7743710538 -0.4527800365 0 1.8972311882 2.7824885072 1.1203357402 0 3.3068308859 0.928902582 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