Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Pymetrozine CONF2 gas EM64L-G16RevC.01 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 57 57 418 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C10H11N5O)] C1[X(C10H11N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 206.1398999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2422,-2.3189,-.0426;1.2912,-.0288,.138;3.2342,-1.256,.043;4.0079,-.1802,-.2573;-.0255,.2598,.1351;-4.6558,-.7364,-.194;2.1143,1.1084,.5051;3.4943,.9615,-.0598;1.8554,-1.279,.0436;4.2838,2.1913,-.347;-.956,-.593,-.0325;-2.34,-.1234,-.0313;-2.6998,1.2144,.1224;-3.3699,-1.0488,-.1869;-4.0385,1.5494,.1154;-4.979,.538,-.0444;2.1706,1.2193,1.5975;1.6294,2.0047,.1202;3.815,2.7811,-1.1375;5.2942,1.9358,-.6564;4.3416,2.8321,.5361;3.6654,-2.139,-.1758;-.7995,-1.6553,-.1755;-1.9332,1.9676,.2453;-3.1333,-2.102,-.3087;-4.3582,2.576,.2319;-6.0381,.7702,-.0551; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437771/Gau-436036.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437771/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pymetrozine CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2104 1.3479 1.451 1.3748 1.3588 1.379 1.0067 1.2673 1.2733 1.3233 1.3232 1.4983 1.0995 1.0893 1.4893 1.0921 1.0872 1.0926 1.4615 1.0832 1.3938 1.3933 1.38 1.0818 1.0864 1.3904 1.0814 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.7581 126.5417 119.8179 125.6334 113.7331 114.4431 116.617 124.7996 117.65 110.5007 111.065 107.6319 109.7177 110.9454 106.9087 121.3553 119.9304 118.6814 125.3297 121.388 113.2799 110.9801 110.6997 110.8825 108.6533 106.9193 108.5849 118.4692 124.6565 116.8741 123.5705 119.1084 117.3208 118.8735 119.8618 121.2646 124.2014 116.1009 119.6974 118.6965 121.1096 120.1939 123.2575 116.3393 120.4029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 27 -173.2716 -4.1445 -155.2397 82.7543 -33.9545 34.82 -87.1859 156.1052 -0.8599 178.5933 167.5747 -12.9721 26.3142 176.9244 159.437 -20.0404 9.0062 -170.4712 1.3105 179.1972 -179.042 1.129 0.0579 179.8358 0.1117 179.9019 -29.2719 152.8157 93.5232 -84.3892 -148.5717 33.5159 117.1372 -3.599 -124.184 -64.9198 174.3439 53.7589 1.0701 -178.7295 -179.0875 1.1129 -179.6807 0.2557 0.1222 -179.9414 179.6377 -0.1327 -0.1743 -179.9447 0.0289 179.9869 -179.9066 0.0515 -0.1551 -179.9371 179.8865 0.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 A 418 A 664 434 1021.4724626053 27 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= 418 RedAO= T EigKep= 2.75D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 7.53D-07 NBFU= 417 Berny optimization. local minimum Step number 16 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00272 0.00855 0.00912 0.01287 0.01333 0.01868 0.01894 0.02114 0.02194 0.02233 0.02250 0.02264 0.02291 0.02302 0.02348 0.02430 0.02599 0.03454 0.04611 0.05295 0.07115 0.07373 0.07456 0.09848 0.11128 0.14113 0.15688 0.15993 0.16000 0.16001 0.16003 0.16044 0.16101 0.16178 0.21324 0.22059 0.22208 0.22797 0.23029 0.23405 0.23763 0.24813 0.24917 0.25027 0.26250 0.31762 0.33740 0.33846 0.34497 0.34567 0.34862 0.35106 0.35254 0.35305 0.35510 0.35774 0.35839 0.36027 0.37354 0.41841 0.43120 0.43177 0.44080 0.46515 0.46859 0.48162 0.51009 0.54765 0.58862 0.60316 0.64807 0.73835 0.77872 1.11031 -5.70611826e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.30389 2.58816 2.77041 2.61701 2.61920 2.63817 1.90797 2.41337 2.42834 2.52221 2.52345 2.84833 2.08098 2.05827 2.82721 2.06959 2.05910 2.07123 2.77085 2.05027 2.64969 2.65053 2.61936 2.04677 2.05508 2.64163 2.04803 2.05267 1.97046 2.21880 2.07828 2.17836 1.97299 1.97183 2.01986 2.14526 2.04758 1.92702 1.92744 1.87113 1.91161 1.94623 1.87966 2.11085 2.09382 2.07786 2.19573 2.11722 1.97023 1.93104 1.92673 1.92900 1.90409 1.86899 1.90281 2.08066 2.14780 2.05472 2.15972 2.07480 2.04866 2.07438 2.08789 2.12091 2.16872 2.02590 2.08856 2.07430 2.11296 2.09593 2.15273 2.02817 2.10228 -3.03152 -0.08275 -2.65861 1.50783 -0.53532 0.65870 -1.45805 2.78200 -0.00547 3.13180 2.93274 -0.21317 0.53131 3.05044 2.71129 -0.42620 0.19180 -2.94569 0.02339 3.12571 -3.12250 0.02122 -0.00033 3.14106 0.00012 -3.14149 -0.56931 2.61120 1.55682 -1.54587 -2.64754 0.53296 2.05003 -0.05946 -2.16600 -1.13008 3.04361 0.93707 0.00305 -3.13849 -3.14055 0.00109 -3.14137 0.00001 0.00017 3.14155 -3.14145 0.00035 0.00019 -3.14120 -0.00036 3.14145 3.14144 0.00007 0.00023 -3.14135 -3.14158 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00005 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00013 0.00073 0.00031 0.00030 0.00033 -0.00023 -0.00024 -0.00022 -0.00034 -0.00034 0.00029 0.00029 0.00008 -0.00011 -0.00022 -0.00023 -0.00004 -0.00004 -0.00001 -0.00000 -0.00003 -0.00005 0.00001 -0.00000 0.00001 -0.00001 0.00008 0.00007 0.00009 0.00008 0.00006 0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00011 0.00011 0.00013 0.00013 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00006 -0.00008 -0.00008 -0.00008 -0.00010 -0.00011 0.00005 0.00001 0.00007 0.00004 -0.00003 -0.00008 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00007 0.00007 0.00008 0.00009 0.00010 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00008 -0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00009 0.00071 0.00025 0.00023 0.00024 -0.00031 -0.00034 -0.00032 -0.00030 -0.00033 0.00036 0.00033 0.00005 -0.00019 -0.00023 -0.00021 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00000 0.00002 -0.00001 0.00001 0.00014 0.00014 0.00016 0.00016 0.00015 0.00015 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00009 0.00009 0.00010 0.00010 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 2.30389 2.58811 2.77041 2.61702 2.61919 2.63823 1.90798 2.41338 2.42834 2.52222 2.52346 2.84835 2.08098 2.05828 2.82721 2.06960 2.05910 2.07123 2.77085 2.05027 2.64968 2.65054 2.61936 2.04677 2.05507 2.64163 2.04803 2.05267 1.97048 2.21883 2.07834 2.17834 1.97297 1.97175 2.01986 2.14528 2.04757 1.92706 1.92743 1.87111 1.91161 1.94622 1.87966 2.11088 2.09382 2.07783 2.19574 2.11721 1.97023 1.93104 1.92673 1.92899 1.90410 1.86899 1.90281 2.08065 2.14782 2.05472 2.15971 2.07480 2.04867 2.07438 2.08789 2.12091 2.16872 2.02590 2.08857 2.07429 2.11296 2.09594 2.15274 2.02817 2.10228 -3.03143 -0.08204 -2.65836 1.50805 -0.53507 0.65839 -1.45838 2.78167 -0.00576 3.13148 2.93310 -0.21285 0.53135 3.05026 2.71105 -0.42641 0.19178 -2.94569 0.02336 3.12569 -3.12253 0.02118 -0.00033 3.14108 0.00011 -3.14148 -0.56916 2.61134 1.55698 -1.54571 -2.64739 0.53311 2.05000 -0.05950 -2.16603 -1.13012 3.04357 0.93704 0.00314 -3.13840 -3.14045 0.00119 -3.14136 0.00002 0.00018 3.14156 -3.14145 0.00033 0.00019 -3.14122 -0.00038 3.14145 3.14143 0.00007 0.00024 -3.14136 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001279 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.959363e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2192 1.3696 1.466 1.3849 1.386 1.3961 1.0097 1.2771 1.285 1.3347 1.3354 1.5073 1.1012 1.0892 1.4961 1.0952 1.0896 1.096 1.4663 1.085 1.4022 1.4026 1.3861 1.0831 1.0875 1.3979 1.0838 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.8992 127.1277 119.0768 124.8108 113.044 112.9773 115.7294 122.9143 117.3177 110.4103 110.4343 107.2077 109.5272 111.511 107.6966 120.9425 119.9671 119.0529 125.8063 121.3076 112.8856 110.6403 110.3937 110.5233 109.0966 107.085 109.0227 119.2132 123.0601 117.7266 123.7428 118.8775 117.3797 118.8535 119.6275 121.519 124.2585 116.0757 119.6658 118.8484 121.0635 120.0881 123.3421 116.2059 120.452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 -173.6933 -4.7412 -152.3272 86.392 -30.6714 37.7409 -83.5398 159.3967 -0.3132 179.4391 168.0337 -12.214 30.4417 174.7776 155.3453 -24.4196 10.9891 -168.7758 1.3399 179.0902 -178.9061 1.2158 -0.0188 179.9695 0.0067 -179.9942 -32.6188 149.6106 89.199 -88.5715 -151.6931 30.5363 117.4582 -3.4068 -124.1025 -64.749 174.3859 53.6903 0.175 -179.8221 -179.9404 0.0625 -179.9873 0.0006 0.0098 179.9977 -179.9921 0.02 0.0107 -179.9773 -0.0208 179.9919 179.9915 0.0042 0.013 -179.986 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0210936609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 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4.448674 5.098578 0.000000 2.120255 2.632198 4.034187 5.005826 2.085553 3.996604 4.060002 5.002335 2.647069 6.340127 1.084957 2.192572 3.476093 2.661929 4.593219 4.755107 4.490798 4.387936 6.400280 7.045033 6.846246 4.450372 0.000000 5.397497 3.865483 6.182328 6.446612 2.592731 3.885421 4.264639 5.636342 5.059009 6.352259 2.766045 2.154229 1.083105 3.384209 2.159652 3.393052 4.548947 3.672395 6.038791 7.383267 6.457842 7.028606 3.834555 0.000000 4.349638 4.906556 6.422106 7.391544 3.949197 2.059146 6.239738 7.310411 5.042480 8.563526 2.670571 2.158666 3.388512 1.087499 3.803455 3.250049 6.603258 6.337049 8.482560 9.328536 9.024939 6.758822 2.399869 4.293952 0.000000 7.486313 6.296958 8.593915 8.933613 4.955240 3.372325 6.774935 8.139493 7.375902 8.788031 4.677056 3.394831 2.155479 3.799062 1.083769 2.155845 6.997411 6.141645 8.373441 9.825083 8.853895 9.380227 5.572513 2.511547 4.885793 0.000000 7.922052 7.432962 9.547741 10.168004 6.081615 2.060128 8.290875 9.620182 8.189819 10.504416 5.284872 3.823114 3.387367 3.249682 2.161739 1.086229 8.552913 7.876619 10.152677 11.474827 10.717598 10.156814 5.809777 4.304376 4.113382 2.491734 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1716,-2.3891,.0306;1.2883,-.0774,.1802;3.2106,-1.371,.1328;4.0194,-.316,-.2595;-.0355,.2734,.1686;-4.6978,-.7394,-.2437;2.1709,1.0378,.536;3.5308,.8512,-.0867;1.8148,-1.3564,.1099;4.3316,2.0591,-.4584;-.9822,-.5787,-.0015;-2.3714,-.11,-.0236;-2.7426,1.2335,.1282;-3.3994,-1.0466,-.206;-4.0883,1.564,.0911;-5.0278,.5461,-.0968;2.2741,1.1125,1.6298;1.693,1.9515,.1853;3.8307,2.6255,-1.2506;5.3233,1.7662,-.802;4.4354,2.7308,.4014;3.5991,-2.2739,-.0979;-.806,-1.6415,-.1296;-1.9782,1.9874,.2713;-3.1535,-2.099,-.3272;-4.4152,2.591,.2046;-6.089,.7758,-.1304; 1.4353446 0.2319343 0.2021264 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= 431 431 431 431 431 MxSgAt= 27 MxSgA2= 27. 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= 418 RedAO= T EigKep= 2.87D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 7.79D-07 NBFU= 417 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= 430 430 430 430 430 MxSgAt= 27 MxSgA2= 27. 1 9.90462602e-01 1.69648579e+00 1.74294352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008112750 -0.013750967 -0.001361692 0.002215125 -0.000026956 -0.000812871 0.003412263 -0.009878053 0.003660510 0.014542898 0.000418519 -0.004981767 -0.002828041 0.011948690 0.001858190 -0.008748381 -0.009096117 -0.001466081 0.002533300 0.007488641 0.001981897 -0.001391222 0.009877386 0.000574280 0.000829284 0.001086787 0.000668220 0.002394342 0.002603499 -0.000986498 -0.008607249 -0.008130062 -0.001740164 0.003475704 -0.000428520 0.000112164 0.002521650 0.005762699 0.000844135 0.004839128 -0.007640119 -0.000564408 -0.000608680 0.004999178 0.000725094 -0.007079068 0.006357144 0.000171172 -0.000109272 -0.000655402 0.001803115 -0.000656280 0.000254727 -0.000413456 -0.001410997 0.001067621 -0.001474072 0.001482261 -0.001093362 -0.000431118 -0.000370843 0.001227805 0.002117596 -0.000388153 -0.002601705 -0.000395735 0.002657695 -0.001070876 -0.000001457 0.001018997 0.000307024 0.000052098 0.000566294 -0.001117713 -0.000221910 -0.000518746 0.001587556 0.000171605 -0.001659261 0.000502577 0.000111154 0.014542898 0.004383894 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -736.838185438791 -736.838186592266 -0.000001153475 -736.838186600382 -0.000000008116 -736.838186605686 -0.000000005303 -736.838186607411 -0.000000001725 -736.838186607564 -0.000000000153 -736.838186607581 -0.000000000017 -736.838186607575 0.000000000006 -736.838186608 8 7.338776398611e+02 -3.744770634512e+03 1.260054152207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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) PT28334.200S Sat Aug 3 10:39:15 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.349528 -0.026033 -0.355079 0.012417 0.080948 -0.068513 -0.307491 0.067986 0.422269 -0.616528 -0.207756 0.464701 0.497329 -0.897153 -0.367720 -0.201865 0.186688 0.178698 0.161809 0.166473 0.153060 0.318641 0.164939 0.134825 0.123510 0.129348 0.134024 -0.00000 -19.11211 -14.40372 -14.38252 -14.36715 -14.36696 -14.31916 -10.32284 -10.24231 -10.24040 -10.22420 -10.21728 -10.21695 -10.20229 -10.20049 -10.19328 -10.19324 -1.09560 -1.02753 -1.02365 -0.95575 -0.88910 -0.87422 -0.81846 -0.78380 -0.75723 -0.73274 -0.70555 -0.65241 -0.63993 -0.61296 -0.56390 -0.55776 -0.52982 -0.52788 -0.52338 -0.49623 -0.48316 -0.47763 -0.45528 -0.45108 -0.44459 -0.43444 -0.42489 -0.42079 -0.41543 -0.41415 -0.39589 -0.38125 -0.36837 -0.33891 -0.31274 -0.30750 -0.29028 -0.27659 -0.26786 -0.26047 -0.23951 -0.07419 -0.03853 -0.02897 -0.00925 0.00526 0.00845 0.01163 0.02068 0.02441 0.02671 0.03760 0.04035 0.04195 0.04822 0.05222 0.05358 0.05944 0.06426 0.06870 0.07370 0.08179 0.08655 0.09175 0.09516 0.10127 0.10700 0.11444 0.11473 0.11976 0.12566 0.12850 0.13404 0.13776 0.14297 0.14557 0.14865 0.15468 0.15767 0.16246 0.16558 0.17048 0.17466 0.17807 0.18202 0.18643 0.19657 0.19732 0.19862 0.20128 0.20342 0.20892 0.21135 0.21409 0.21596 0.22284 0.23091 0.23320 0.23888 0.24550 0.24714 0.24987 0.25417 0.25478 0.26115 0.26389 0.26651 0.27270 0.27527 0.27780 0.28556 0.28711 0.28949 0.29721 0.30111 0.30411 0.31019 0.31484 0.31974 0.32856 0.33159 0.33308 0.34044 0.35168 0.35751 0.36840 0.37287 0.38748 0.40060 0.41263 0.41852 0.42893 0.43434 0.43920 0.44578 0.45495 0.46665 0.49146 0.49619 0.51658 0.51929 0.52458 0.54179 0.54299 0.54911 0.55468 0.57076 0.57558 0.58708 0.59754 0.60268 0.60894 0.61351 0.62074 0.62886 0.63024 0.63182 0.63830 0.65925 0.66408 0.66770 0.68131 0.69153 0.70222 0.70953 0.71578 0.72541 0.72806 0.73867 0.74540 0.76399 0.76911 0.78640 0.80090 0.80554 0.81523 0.82624 0.83346 0.83745 0.84151 0.86252 0.87191 0.87604 0.88507 0.89201 0.90275 0.90927 0.91532 0.92585 0.94480 0.95712 0.96135 0.97158 0.97762 0.98691 0.99909 1.01635 1.02013 1.02627 1.04140 1.05110 1.05528 1.06438 1.09137 1.09518 1.10542 1.11414 1.14003 1.17456 1.18362 1.18898 1.19648 1.20213 1.22316 1.26701 1.27866 1.29136 1.30002 1.30625 1.32420 1.35923 1.38760 1.39867 1.40654 1.43048 1.43595 1.44315 1.46312 1.50767 1.51022 1.51587 1.53163 1.53540 1.54295 1.54737 1.56276 1.56663 1.58360 1.59127 1.60210 1.60717 1.62170 1.63545 1.64855 1.65693 1.66923 1.69127 1.70808 1.72511 1.72748 1.74309 1.75611 1.77854 1.78170 1.79379 1.80919 1.82365 1.83087 1.84415 1.86245 1.86674 1.88948 1.89753 1.91226 1.93297 1.94682 1.95601 1.97638 1.98788 2.00610 2.01700 2.02819 2.03873 2.06189 2.08139 2.08744 2.11909 2.12994 2.15924 2.17693 2.18615 2.20945 2.22210 2.25673 2.29652 2.30686 2.32209 2.34366 2.36380 2.39404 2.41014 2.41882 2.42746 2.43028 2.44359 2.46140 2.47091 2.48181 2.49523 2.52021 2.53021 2.54695 2.58016 2.59767 2.60272 2.60768 2.62204 2.65096 2.66832 2.67758 2.69974 2.70389 2.71034 2.71529 2.72452 2.74041 2.74938 2.76930 2.78136 2.79019 2.80196 2.81726 2.84010 2.85126 2.86821 2.88296 2.89007 2.89312 2.90596 2.93512 2.94758 2.96192 2.97446 2.98769 2.99968 3.01468 3.03187 3.05107 3.10347 3.14585 3.21734 3.23527 3.25916 3.27049 3.34036 3.35586 3.39787 3.42674 3.48377 3.50535 3.54511 3.57753 3.62912 3.64350 3.67589 3.70940 3.73633 3.75170 3.77321 3.80474 3.85147 3.86493 3.91079 3.92354 3.97132 3.98992 4.01472 4.03180 4.07180 4.12719 4.16976 4.24885 4.28230 4.41879 4.46993 4.55347 4.61286 4.71691 4.93735 5.05835 5.21587 5.24453 5.30762 5.52637 5.82404 23.68372 23.81240 23.84485 23.89559 23.90868 23.94194 23.96500 23.99962 24.04552 24.12918 35.47180 35.53347 35.58064 35.60116 35.66026 50.02383 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.353537 0.009576 -0.335471 0.015558 0.062416 -0.064967 -0.326652 0.076401 0.376115 -0.608845 -0.217434 0.495367 0.490047 -0.930556 -0.354722 -0.203287 0.188881 0.180633 0.163315 0.167692 0.154897 0.309901 0.171583 0.136901 0.127455 0.131579 0.137154 -0.00000 9.14252450e-01 1.75775297e+00 1.92025234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3238 4.4678 0.4881 5.0596 -96.7956 -90.7546 -95.2873 -2.9944 -0.3060 0.9717 -2.5164 3.5246 -1.0082 -2.9944 -0.3060 0.9717 51.8508 16.8978 1.8681 18.8558 63.1190 9.6590 15.0600 -1.9487 -1.4207 1.3885 -6055.5833 -1000.3133 -149.9181 -263.9496 -32.7521 -33.7936 8.4049 3.6107 -0.1532 -1021.2177 -1040.0630 -194.3504 -4.4715 -12.1533 9.7164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -736.8381866 5.822E-9 9.584E-6 -1.7966823,2.5092422,-0.7125599,-2.292105,-0.2944618,0.798604 C01 [X(C10H11N5O1)] 0.885306 1.7673962 0.2344579 0.000013956 0.000017572 -0.000001935 -0.000039316 0.000010637 0.000006249 0.000020361 0.000018330 0.000005510 0.000007240 -0.000012307 -0.000004424 0.000028390 0.000007716 -0.000001200 -0.000012673 -0.000011680 -0.000002605 0.000007304 0.000014428 0.000003886 -0.000008257 -0.000003751 0.000003063 -0.000020414 -0.000037357 0.000002386 0.000000715 0.000001339 0.000000485 -0.000014832 -0.000009312 -0.000001593 0.000003359 0.000003944 0.000001312 -0.000000772 0.000000350 -0.000001086 0.000015929 -0.000000279 0.000001454 0.000000545 -0.000002447 -0.000001018 0.000004709 0.000012395 0.000000575 -0.000000657 -0.000001653 -0.000002583 -0.000001193 -0.000001728 -0.000004774 -0.000000912 -0.000001194 -0.000000408 -0.000000194 -0.000001873 0.000000190 -0.000001258 -0.000000929 0.000000416 -0.000003597 -0.000001968 -0.000002136 0.000001029 0.000000560 0.000000723 0.000001540 -0.000000694 -0.000000780 -0.000002523 0.000001874 0.000000729 -0.000000039 -0.000000165 -0.000001588 0.000001561 -0.000001807 -0.000000850 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.224,-2.3215,-.0291;1.3027,-.0125,.1764;3.2459,-1.2728,.0976;4.0371,-.1954,-.2691;-.0267,.3167,.1734;-4.6719,-.7625,-.2629;2.167,1.1081,.559;3.5295,.9591,-.0681;1.8501,-1.2806,.0751;4.3101,2.1886,-.4105;-.9594,-.5465,-.0172;-2.3561,-.1004,-.0278;-2.7493,1.2328,.1565;-3.3687,-1.0491,-.2328;-4.1002,1.5419,.1275;-5.023,.5136,-.0849;2.2694,1.1581,1.6543;1.674,2.0221,.2306;3.7996,2.7658,-1.1887;5.3063,1.9205,-.7612;4.4032,2.8409,.4654;3.6492,-2.1633,-.1549;-.7657,-1.6029,-.171;-1.9973,1.9954,.3177;-3.1056,-2.094,-.3794;-4.444,2.5603,.2659;-6.0878,.7264,-.1128; Gaussian 16 GINC-HAMILTON03 ALCAMI Optimization Pymetrozine CONF2 gas EM64L-G16RevC.01 75 C1[X(C10H11N5O)] 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.224,-2.3215,-.0291;1.3027,-.0125,.1764;3.2459,-1.2728,.0976;4.0371,-.1954,-.2691;-.0267,.3167,.1734;-4.6719,-.7625,-.2629;2.167,1.1081,.559;3.5295,.9591,-.0681;1.8501,-1.2806,.0751;4.3101,2.1886,-.4105;-.9594,-.5465,-.0172;-2.3561,-.1004,-.0278;-2.7493,1.2328,.1565;-3.3687,-1.0491,-.2328;-4.1002,1.5419,.1275;-5.023,.5136,-.0849;2.2694,1.1581,1.6543;1.674,2.0221,.2306;3.7996,2.7658,-1.1887;5.3063,1.9205,-.7612;4.4032,2.8409,.4654;3.6492,-2.1633,-.1549;-.7657,-1.6029,-.171;-1.9973,1.9954,.3177;-3.1056,-2.094,-.3794;-4.444,2.5603,.2659;-6.0878,.7264,-.1128; Optimization Pymetrozine CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2192 1.3696 1.466 1.3849 1.386 1.3961 1.0097 1.2771 1.285 1.3347 1.3354 1.5073 1.1012 1.0892 1.4961 1.0952 1.0896 1.096 1.4663 1.085 1.4022 1.4026 1.3861 1.0831 1.0875 1.3979 1.0838 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.8992 127.1277 119.0768 124.8108 113.044 112.9773 115.7294 122.9143 117.3177 110.4103 110.4343 107.2077 109.5272 111.511 107.6966 120.9425 119.9671 119.0529 125.8063 121.3076 112.8856 110.6403 110.3937 110.5233 109.0966 107.085 109.0227 119.2132 123.0601 117.7266 123.7428 118.8775 117.3797 118.8535 119.6275 121.519 124.2585 116.0757 119.6658 118.8484 121.0635 120.0881 123.3421 116.2059 120.452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 27 -173.6933 -4.7412 -152.3272 86.392 -30.6714 37.7409 -83.5398 159.3967 -0.3132 179.4391 168.0337 -12.214 30.4417 174.7776 155.3453 -24.4196 10.9891 -168.7758 1.3399 179.0902 -178.9061 1.2158 -0.0188 179.9695 0.0067 -179.9942 -32.6188 149.6106 89.199 -88.5715 -151.6931 30.5363 117.4582 -3.4068 -124.1025 -64.749 174.3859 53.6903 0.175 -179.8221 -179.9404 0.0625 -179.9873 0.0006 0.0098 179.9977 -179.9921 0.02 0.0107 -179.9773 -0.0208 179.9919 179.9915 0.0042 0.013 -179.986 -179.9995 0.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00236 0.00262 0.00343 0.00808 0.01246 0.01439 0.01509 0.01561 0.01724 0.01999 0.02401 0.02411 0.02674 0.02961 0.03418 0.03674 0.03823 0.04595 0.05001 0.05440 0.05549 0.05671 0.05700 0.08428 0.10751 0.10886 0.11818 0.11973 0.12308 0.12737 0.12953 0.13216 0.13368 0.14621 0.18426 0.18824 0.19236 0.19626 0.20022 0.21083 0.21268 0.21734 0.22427 0.23148 0.23385 0.27265 0.27759 0.28108 0.31177 0.31597 0.32660 0.32860 0.33597 0.33703 0.34515 0.34652 0.34695 0.34987 0.35240 0.35729 0.36154 0.36408 0.37521 0.39964 0.41887 0.43452 0.45735 0.46807 0.49550 0.54578 0.62057 0.65388 0.77290 0.80799 Angle between quadratic step and forces= 77.75 degrees. 1 2 0.00036475 0.00000009 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.30389 2.58816 2.77041 2.61701 2.61920 2.63817 1.90797 2.41337 2.42834 2.52221 2.52345 2.84833 2.08098 2.05827 2.82721 2.06959 2.05910 2.07123 2.77085 2.05027 2.64969 2.65053 2.61936 2.04677 2.05508 2.64163 2.04803 2.05267 1.97046 2.21880 2.07828 2.17836 1.97299 1.97183 2.01986 2.14526 2.04758 1.92702 1.92744 1.87113 1.91161 1.94623 1.87966 2.11085 2.09382 2.07786 2.19573 2.11722 1.97023 1.93104 1.92673 1.92900 1.90409 1.86899 1.90281 2.08066 2.14780 2.05472 2.15972 2.07480 2.04866 2.07438 2.08789 2.12091 2.16872 2.02590 2.08856 2.07430 2.11296 2.09593 2.15273 2.02817 2.10228 -3.03152 -0.08275 -2.65861 1.50783 -0.53532 0.65870 -1.45805 2.78200 -0.00547 3.13180 2.93274 -0.21317 0.53131 3.05044 2.71129 -0.42620 0.19180 -2.94569 0.02339 3.12571 -3.12250 0.02122 -0.00033 3.14106 0.00012 -3.14149 -0.56931 2.61120 1.55682 -1.54587 -2.64754 0.53296 2.05003 -0.05946 -2.16600 -1.13008 3.04361 0.93707 0.00305 -3.13849 -3.14055 0.00109 -3.14137 0.00001 0.00017 3.14155 -3.14145 0.00035 0.00019 -3.14120 -0.00036 3.14145 3.14144 0.00007 0.00023 -3.14135 -3.14158 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00004 0.00002 -0.00002 0.00007 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00005 0.00006 -0.00002 -0.00004 -0.00013 -0.00002 0.00002 -0.00003 0.00005 -0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00007 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00011 0.00091 0.00031 0.00027 0.00027 -0.00043 -0.00046 -0.00046 -0.00038 -0.00041 0.00046 0.00043 0.00007 -0.00029 -0.00029 -0.00026 0.00003 0.00006 -0.00005 -0.00006 -0.00004 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00021 0.00022 0.00022 0.00024 0.00025 0.00027 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00009 0.00004 0.00002 -0.00002 0.00007 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00005 0.00006 -0.00002 -0.00004 -0.00013 -0.00002 0.00002 -0.00003 0.00005 -0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00007 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00011 0.00091 0.00031 0.00027 0.00027 -0.00043 -0.00046 -0.00046 -0.00038 -0.00041 0.00046 0.00043 0.00007 -0.00029 -0.00029 -0.00026 0.00003 0.00006 -0.00005 -0.00006 -0.00004 -0.00006 0.00000 0.00001 -0.00000 0.00000 0.00021 0.00022 0.00022 0.00024 0.00025 0.00027 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 2.30386 2.58806 2.77045 2.61704 2.61918 2.63824 1.90798 2.41337 2.42836 2.52223 2.52347 2.84832 2.08097 2.05828 2.82721 2.06959 2.05910 2.07123 2.77082 2.05027 2.64968 2.65053 2.61935 2.04677 2.05507 2.64162 2.04802 2.05267 1.97048 2.21885 2.07834 2.17834 1.97295 1.97170 2.01984 2.14528 2.04755 1.92708 1.92742 1.87108 1.91163 1.94621 1.87969 2.11091 2.09382 2.07780 2.19574 2.11721 1.97023 1.93104 1.92673 1.92898 1.90411 1.86899 1.90281 2.08064 2.14779 2.05475 2.15972 2.07479 2.04868 2.07438 2.08788 2.12093 2.16873 2.02588 2.08858 2.07430 2.11296 2.09592 2.15275 2.02815 2.10229 -3.03141 -0.08184 -2.65831 1.50809 -0.53505 0.65828 -1.45851 2.78154 -0.00585 3.13139 2.93320 -0.21274 0.53137 3.05016 2.71099 -0.42647 0.19183 -2.94563 0.02334 3.12565 -3.12253 0.02116 -0.00033 3.14107 0.00011 -3.14149 -0.56910 2.61142 1.55704 -1.54563 -2.64729 0.53323 2.05005 -0.05945 -2.16598 -1.13008 3.04360 0.93707 0.00307 -3.13848 -3.14052 0.00112 -3.14137 0.00001 0.00018 3.14156 -3.14145 0.00034 0.00018 -3.14120 -0.00037 3.14145 3.14144 0.00007 0.00023 -3.14135 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001512 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006992e-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 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 15 15 16 9 5 7 9 4 9 22 8 11 14 16 8 17 18 10 19 20 21 12 23 13 14 15 24 25 16 26 27 1.2192 1.3696 1.466 1.3849 1.386 1.3961 1.0097 1.2771 1.285 1.3347 1.3354 1.5073 1.1012 1.0892 1.4961 1.0952 1.0896 1.096 1.4663 1.085 1.4022 1.4026 1.3861 1.0831 1.0875 1.3979 1.0838 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 4 4 9 3 2 14 2 2 2 8 8 17 4 4 7 1 1 2 8 8 8 19 19 20 5 5 12 11 11 13 12 12 15 6 6 12 13 13 16 6 6 15 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 9 22 22 8 11 16 8 17 18 17 18 18 7 10 10 2 3 3 19 20 21 20 21 21 12 23 23 13 14 14 15 24 24 12 25 25 16 26 26 15 27 27 112.8992 127.1277 119.0768 124.8108 113.044 112.9773 115.7294 122.9143 117.3177 110.4103 110.4343 107.2077 109.5272 111.511 107.6966 120.9425 119.9671 119.0529 125.8063 121.3076 112.8856 110.6403 110.3937 110.5233 109.0966 107.085 109.0227 119.2132 123.0601 117.7266 123.7428 118.8775 117.3797 118.8535 119.6275 121.519 124.2585 116.0757 119.6658 118.8484 121.0635 120.0881 123.3421 116.2059 120.452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 5 9 9 9 5 5 7 7 9 22 4 4 22 22 3 3 2 2 16 16 14 14 2 2 17 17 18 18 4 4 4 7 7 7 5 5 23 23 11 11 14 14 11 11 13 13 12 12 24 24 13 13 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 4 4 9 9 9 9 8 8 11 11 14 14 16 16 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 8 17 18 8 17 18 1 3 1 3 8 8 1 2 1 2 7 10 12 23 12 25 15 27 4 10 4 10 4 10 19 20 21 19 20 21 13 14 13 14 15 24 15 24 6 25 6 25 16 26 16 26 6 27 6 -173.6933 -4.7412 -152.3272 86.392 -30.6714 37.7409 -83.5398 159.3967 -0.3132 179.4391 168.0337 -12.214 30.4417 174.7776 155.3453 -24.4196 10.9891 -168.7758 1.3399 179.0902 -178.9061 1.2158 -0.0188 179.9695 0.0067 -179.9942 -32.6188 149.6106 89.199 -88.5715 -151.6931 30.5363 117.4582 -3.4068 -124.1025 -64.749 174.3859 53.6903 0.175 -179.8221 -179.9404 0.0625 -179.9873 0.0006 0.0098 179.9977 -179.9921 0.02 0.0107 -179.9773 -0.0208 179.9919 179.9915 0.0042 0.013 -179.986 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 434 A 418 A 418 664 434 57 57 1014.0217034651 27 27 27 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 -0.0210476288 0.000000 2.319435 0.000000 2.281274 2.317447 0.000000 3.534350 2.776522 1.386020 0.000000 2.926638 1.369595 3.639014 4.119857 0.000000 6.102999 6.037472 7.942436 8.727466 4.788763 0.000000 3.605189 1.466037 2.654343 2.425362 2.363817 7.137586 0.000000 4.009869 2.441797 2.255860 1.277101 3.621853 8.382367 1.507274 0.000000 1.219167 1.384863 1.396060 2.465615 2.466436 6.551243 2.457733 2.803030 0.000000 5.478193 3.772785 3.656702 2.403758 4.759566 9.455515 2.588500 1.496096 4.280506 0.000000 2.813868 2.332325 4.269129 5.015192 1.285022 3.726868 3.583896 4.734927 2.905264 5.950072 0.000000 4.213124 3.665567 5.724786 6.398515 2.374961 2.419992 4.718432 5.980338 4.369844 7.058654 1.466273 0.000000 5.334295 4.239117 6.498032 6.948164 2.872636 2.802368 4.934358 6.288777 5.241969 7.146366 2.529823 1.402155 0.000000 4.770020 4.802467 6.626638 7.454948 3.633019 1.334695 5.993692 7.186414 5.232960 8.335352 2.470561 1.402603 2.396292 0.000000 6.580074 5.622282 7.866958 8.330188 4.253993 2.406085 6.297022 7.654423 6.585976 8.452291 3.774533 2.400648 1.386104 2.716267 0.000000 6.860414 6.352899 8.461635 9.089686 5.006789 1.335351 7.243217 8.564080 7.105179 9.487805 4.200125 2.737220 2.396906 2.280448 1.397889 0.000000 4.004293 2.118777 3.047300 2.942156 2.858935 7.452952 1.101209 2.143395 2.935450 3.080548 4.015616 5.080287 5.238051 6.342024 6.561338 7.524626 0.000000 4.374537 2.068909 3.653043 3.278969 2.409171 6.947436 1.089191 2.159207 3.311003 2.718093 3.686962 4.562148 4.493748 5.922412 5.795016 6.871984 1.768670 0.000000 5.818838 3.977062 4.274424 3.109797 4.742848 9.223423 2.909968 2.143097 4.665926 1.095181 5.915395 6.888797 6.859146 8.176264 8.101688 9.172178 3.606811 2.661935 0.000000 5.932598 4.543620 3.896053 2.515945 5.646884 10.344607 3.501164 2.135822 4.784524 1.089629 6.774868 7.958309 8.136845 9.184398 9.455997 10.446589 3.954552 3.766691 1.779759 0.000000 6.082993 4.223632 4.289169 3.145296 5.107048 9.791462 2.830580 2.142290 4.863923 1.096047 6.361263 7.388074 7.337614 8.719085 8.608741 9.724876 2.966265 2.859135 1.762401 1.779648 0.000000 2.433612 3.200241 1.009657 2.008984 4.446393 8.438853 3.661775 3.125865 2.017143 4.409194 4.885896 6.351011 7.250608 7.106192 8.594258 9.076174 4.025985 4.644075 5.038548 4.448674 5.098578 0.000000 2.120255 2.632198 4.034187 5.005826 2.085553 3.996604 4.060002 5.002335 2.647069 6.340127 1.084957 2.192572 3.476093 2.661929 4.593219 4.755107 4.490798 4.387936 6.400280 7.045033 6.846246 4.450372 0.000000 5.397497 3.865483 6.182328 6.446612 2.592731 3.885421 4.264639 5.636342 5.059009 6.352259 2.766045 2.154229 1.083105 3.384209 2.159652 3.393052 4.548947 3.672395 6.038791 7.383267 6.457842 7.028606 3.834555 0.000000 4.349638 4.906556 6.422106 7.391544 3.949197 2.059146 6.239738 7.310411 5.042480 8.563526 2.670571 2.158666 3.388512 1.087499 3.803455 3.250049 6.603258 6.337049 8.482560 9.328536 9.024939 6.758822 2.399869 4.293952 0.000000 7.486313 6.296958 8.593915 8.933613 4.955240 3.372325 6.774935 8.139493 7.375902 8.788031 4.677056 3.394831 2.155479 3.799062 1.083769 2.155845 6.997411 6.141645 8.373441 9.825083 8.853895 9.380227 5.572513 2.511547 4.885793 0.000000 7.922052 7.432962 9.547741 10.168004 6.081615 2.060128 8.290875 9.620182 8.189819 10.504416 5.284872 3.823114 3.387367 3.249682 2.161739 1.086229 8.552913 7.876619 10.152677 11.474827 10.717598 10.156814 5.809777 4.304376 4.113382 2.491734 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1716,-2.3891,.0306;1.2883,-.0774,.1802;3.2106,-1.371,.1328;4.0194,-.316,-.2595;-.0355,.2734,.1686;-4.6978,-.7394,-.2437;2.1709,1.0378,.536;3.5308,.8512,-.0867;1.8148,-1.3564,.1099;4.3316,2.0591,-.4584;-.9822,-.5787,-.0015;-2.3714,-.11,-.0236;-2.7426,1.2335,.1282;-3.3994,-1.0466,-.206;-4.0883,1.564,.0911;-5.0278,.5461,-.0968;2.2741,1.1125,1.6298;1.693,1.9515,.1853;3.8307,2.6255,-1.2506;5.3233,1.7662,-.802;4.4354,2.7308,.4014;3.5991,-2.2739,-.0979;-.806,-1.6415,-.1296;-1.9782,1.9874,.2713;-3.1535,-2.099,-.3272;-4.4152,2.591,.2046;-6.089,.7758,-.1304; 1.4353446 0.2319343 0.2021264 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= 418 RedAO= T EigKep= 2.87D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 7.79D-07 NBFU= 417 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= 430 430 430 430 430 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.838186607632 -736.838186608 1 7.338776402927e+02 -3.744770635281e+03 1.260054152545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8369 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= 810000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.05% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.44D-14 1.19D-09 XBig12= 3.16D+02 1.33D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.44D-14 1.19D-09 XBig12= 7.55D+01 2.15D+00. 81 vectors produced by pass 2 Test12= 2.44D-14 1.19D-09 XBig12= 7.74D-01 8.27D-02. 81 vectors produced by pass 3 Test12= 2.44D-14 1.19D-09 XBig12= 5.08D-03 5.39D-03. 81 vectors produced by pass 4 Test12= 2.44D-14 1.19D-09 XBig12= 1.90D-05 3.34D-04. 78 vectors produced by pass 5 Test12= 2.44D-14 1.19D-09 XBig12= 3.28D-08 1.33D-05. 33 vectors produced by pass 6 Test12= 2.44D-14 1.19D-09 XBig12= 4.54D-11 6.26D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.19D-09 XBig12= 5.09D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.197 0.866 166.814 2.322 4.812 91.038 340.619 4.809 281.110 8.067 12.298 141.677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19017.500S Sat Aug 3 11:20:39 2024 -19.11211 -14.40372 -14.38252 -14.36715 -14.36696 -14.31916 -10.32284 -10.24231 -10.24040 -10.22420 -10.21728 -10.21695 -10.20229 -10.20049 -10.19328 -10.19324 -1.09560 -1.02753 -1.02365 -0.95575 -0.88910 -0.87422 -0.81846 -0.78380 -0.75723 -0.73274 -0.70555 -0.65241 -0.63993 -0.61296 -0.56390 -0.55776 -0.52982 -0.52788 -0.52338 -0.49623 -0.48316 -0.47763 -0.45528 -0.45108 -0.44459 -0.43444 -0.42489 -0.42079 -0.41543 -0.41415 -0.39589 -0.38125 -0.36837 -0.33891 -0.31274 -0.30750 -0.29028 -0.27659 -0.26786 -0.26047 -0.23951 -0.07419 -0.03853 -0.02897 -0.00925 0.00526 0.00845 0.01163 0.02068 0.02441 0.02671 0.03760 0.04035 0.04195 0.04822 0.05222 0.05358 0.05944 0.06426 0.06870 0.07370 0.08179 0.08655 0.09175 0.09516 0.10127 0.10700 0.11444 0.11473 0.11976 0.12566 0.12850 0.13404 0.13776 0.14297 0.14557 0.14865 0.15468 0.15767 0.16246 0.16557 0.17048 0.17466 0.17807 0.18202 0.18643 0.19657 0.19732 0.19862 0.20128 0.20342 0.20892 0.21135 0.21409 0.21596 0.22284 0.23091 0.23320 0.23888 0.24550 0.24714 0.24987 0.25417 0.25478 0.26115 0.26389 0.26651 0.27270 0.27527 0.27780 0.28556 0.28711 0.28949 0.29721 0.30111 0.30411 0.31019 0.31484 0.31974 0.32856 0.33159 0.33308 0.34044 0.35168 0.35751 0.36840 0.37287 0.38748 0.40060 0.41263 0.41852 0.42893 0.43434 0.43920 0.44578 0.45495 0.46665 0.49146 0.49619 0.51658 0.51929 0.52458 0.54179 0.54299 0.54911 0.55468 0.57076 0.57558 0.58708 0.59754 0.60268 0.60894 0.61351 0.62074 0.62886 0.63024 0.63182 0.63830 0.65925 0.66408 0.66770 0.68131 0.69153 0.70222 0.70953 0.71578 0.72541 0.72806 0.73867 0.74540 0.76399 0.76911 0.78640 0.80090 0.80554 0.81523 0.82624 0.83346 0.83745 0.84151 0.86252 0.87191 0.87604 0.88507 0.89201 0.90275 0.90927 0.91532 0.92585 0.94480 0.95712 0.96135 0.97158 0.97762 0.98691 0.99909 1.01635 1.02013 1.02627 1.04140 1.05110 1.05528 1.06438 1.09137 1.09518 1.10542 1.11414 1.14003 1.17456 1.18362 1.18898 1.19648 1.20213 1.22316 1.26701 1.27866 1.29136 1.30002 1.30625 1.32420 1.35923 1.38760 1.39867 1.40654 1.43048 1.43595 1.44315 1.46312 1.50767 1.51022 1.51587 1.53163 1.53540 1.54295 1.54737 1.56276 1.56663 1.58360 1.59127 1.60210 1.60717 1.62170 1.63545 1.64855 1.65693 1.66923 1.69127 1.70808 1.72511 1.72748 1.74309 1.75611 1.77854 1.78170 1.79379 1.80919 1.82365 1.83087 1.84415 1.86245 1.86674 1.88948 1.89753 1.91226 1.93297 1.94682 1.95601 1.97638 1.98788 2.00610 2.01700 2.02819 2.03873 2.06189 2.08139 2.08744 2.11909 2.12994 2.15924 2.17693 2.18615 2.20945 2.22210 2.25673 2.29652 2.30686 2.32209 2.34366 2.36380 2.39404 2.41014 2.41882 2.42746 2.43028 2.44359 2.46140 2.47091 2.48181 2.49523 2.52021 2.53021 2.54695 2.58016 2.59767 2.60272 2.60768 2.62204 2.65096 2.66832 2.67758 2.69974 2.70389 2.71034 2.71529 2.72452 2.74041 2.74938 2.76930 2.78136 2.79019 2.80196 2.81726 2.84010 2.85126 2.86821 2.88296 2.89007 2.89312 2.90596 2.93512 2.94758 2.96192 2.97446 2.98769 2.99968 3.01468 3.03187 3.05107 3.10347 3.14585 3.21734 3.23527 3.25916 3.27049 3.34036 3.35586 3.39787 3.42674 3.48377 3.50535 3.54511 3.57753 3.62912 3.64350 3.67589 3.70940 3.73633 3.75170 3.77321 3.80474 3.85147 3.86493 3.91079 3.92354 3.97132 3.98992 4.01472 4.03180 4.07180 4.12719 4.16976 4.24885 4.28230 4.41879 4.46993 4.55347 4.61286 4.71691 4.93735 5.05835 5.21587 5.24453 5.30762 5.52637 5.82404 23.68372 23.81240 23.84485 23.89559 23.90868 23.94194 23.96500 23.99962 24.04552 24.12918 35.47180 35.53347 35.58064 35.60116 35.66026 50.02383 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.353537 0.009576 -0.335470 0.015559 0.062416 -0.064967 -0.326652 0.076401 0.376116 -0.608845 -0.217433 0.495367 0.490047 -0.930556 -0.354722 -0.203288 0.188881 0.180633 0.163315 0.167692 0.154897 0.309901 0.171582 0.136901 0.127455 0.131579 0.137154 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 O N N N N N C C C C C C C C C C -0.353537 0.009576 -0.025569 0.015559 0.062416 -0.064967 0.042861 0.076401 0.376116 -0.122941 -0.045851 0.495367 0.626949 -0.803101 -0.223143 -0.066133 -0.00000 9.14253413e-01 1.75775110e+00 1.92026356e-01 2.58197399e+02 8.65912867e-01 1.66814346e+02 2.32162370e+00 4.81164394e+00 9.10375814e+01 -0.4931 -0.0007 -0.0004 -0.0002 1.6574 3.6425 25.8556 35.8833 76.3878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8550 35.8821 76.3877 86.5865 109.1759 177.7313 184.7025 214.7770 216.1564 256.8812 311.0112 320.2300 342.7588 403.4091 436.9081 461.1439 501.4588 527.0343 536.9632 590.3554 621.2944 634.6485 687.2285 718.9093 742.3465 773.5032 809.7553 818.1637 883.7265 905.9102 939.8392 958.5044 970.9440 994.9402 997.2707 1007.1527 1038.7268 1061.6883 1068.4604 1120.7961 1141.5302 1159.0662 1217.4615 1227.2393 1234.6010 1255.0678 1278.6558 1293.8800 1308.8897 1360.2865 1412.0931 1414.6965 1426.5089 1448.7318 1460.2246 1477.7256 1479.8700 1496.7991 1512.9441 1598.8795 1624.9608 1653.9153 1722.2711 1748.7938 2964.0589 3014.7614 3061.6930 3111.2518 3129.8597 3137.9023 3149.7196 3166.2577 3179.1936 3197.0269 3622.2225 4.4694 4.6058 4.9857 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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) 0 1-A -736.8381866 4.258E-9 9.571E-6 0.2101798 0.2240705 -736.6141161 -736.6131719 -736.6704064 -1.7966781,2.5092373,-0.7125592,-2.2921039,-0.2944623,0.7986041 C01 [X(C10H11N5O1)] 0.885307 1.7673944 0.234459 -0.8296319 -0.496094 0.0057583 0.0446854 -1.2875497 -0.0431442 0.0390627 -0.0941368 -0.3857596 -1.7820711 0.0682981 -0.0481138 1.3215131 -0.7197386 -0.082288 0.2112087 -0.0006644 -0.1539185 -1.4583905 -0.7170915 -0.0116036 0.1285725 -0.5033399 -0.0067368 -0.1743831 0.3238254 -0.2766739 -0.2295349 0.4832947 -0.0079142 0.3313983 0.2967275 -0.0699461 0.0531014 -0.2531448 -0.1999884 0.9593808 0.0069414 0.0412256 -0.6294229 -0.2626038 -0.0439299 -0.1069285 -0.0474367 -0.1925135 -0.458734 -0.0187206 -0.0099576 0.004934 -0.4426912 -0.0230565 -0.0078121 -0.0247566 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-0.090849 -0.1013832 -0.1368357 0.0882523 0.0640144 -0.0082751 -0.0034812 -0.0284895 0.014131 -0.0324496 0.0401299 0.0469146 0.0071934 0.0200869 -0.0790414 -0.0112514 -0.0173835 0.0554193 -0.0382307 0.0986308 -0.0030543 -0.0700801 -0.0209194 0.0495309 0.0464598 0.0452218 -0.0194007 0.058664 0.0063618 0.0709793 0.0627444 -0.0500556 0.0228372 -0.05292 -0.0317709 -0.0558245 -0.0173569 -0.1000796 -0.0585084 0.1788311 -0.1044509 0.025316 -0.1168399 0.1993763 0.0030646 0.1196437 -0.0431237 0.2662722 0.0887663 -0.01331 -0.0083529 -0.0259035 0.0248959 -0.0248351 0.0044335 -0.0222642 0.1555386 0.0610895 -0.0726075 -0.0149579 -0.0623761 0.0305367 -0.0154242 -0.0128249 -0.0156757 0.1107007 0.0547735 0.0663244 0.0069408 0.0779462 -0.055537 -0.0210475 0.0097166 -0.0212525 0.1014255 0.0364084 0.0483701 0.0024015 0.0782763 -0.0704212 -0.0279926 0.0065106 -0.0289783 0.1312142 -0.1037431 0.0656502 -0.001511 0.0513127 0.0518765 -0.0062561 -0.0046529 -0.0048845 0.1087512 258.1462882|2.3177119|166.5884559|2.2192621|6.6776112|91.3145823 0.000013912 0.000017524 -0.000001935 -0.000039234 0.000010631 0.000006236 0.000020342 0.000018366 0.000005438 0.000007183 -0.000012378 -0.000004382 0.000028319 0.000007721 -0.000001200 -0.000012647 -0.000011700 -0.000002603 0.000007295 0.000014450 0.000003911 -0.000008236 -0.000003791 0.000003049 -0.000020257 -0.000037305 0.000002408 0.000000725 0.000001337 0.000000496 -0.000014900 -0.000009329 -0.000001601 0.000003342 0.000003909 0.000001303 -0.000000737 0.000000348 -0.000001088 0.000015970 -0.000000281 0.000001455 0.000000540 -0.000002442 -0.000001016 0.000004704 0.000012378 0.000000571 -0.000000660 -0.000001655 -0.000002585 -0.000001203 -0.000001714 -0.000004782 -0.000000919 -0.000001185 -0.000000419 -0.000000196 -0.000001873 0.000000190 -0.000001258 -0.000000925 0.000000418 -0.000003621 -0.000001931 -0.000002117 0.000001033 0.000000580 0.000000730 0.000001539 -0.000000688 -0.000000778 -0.000002532 0.000001899 0.000000733 -0.000000048 -0.000000146 -0.000001584 0.000001545 -0.000001800 -0.000000848 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.224,-2.3215,-.0291;1.3027,-.0125,.1764;3.2459,-1.2728,.0976;4.0371,-.1954,-.2691;-.0267,.3167,.1734;-4.6719,-.7625,-.2629;2.167,1.1081,.559;3.5295,.9591,-.0681;1.8501,-1.2806,.0751;4.3101,2.1886,-.4105;-.9594,-.5465,-.0172;-2.3561,-.1004,-.0278;-2.7493,1.2328,.1565;-3.3687,-1.0491,-.2328;-4.1002,1.5419,.1275;-5.023,.5136,-.0849;2.2694,1.1581,1.6543;1.674,2.0221,.2306;3.7996,2.7658,-1.1887;5.3063,1.9205,-.7612;4.4032,2.8409,.4654;3.6492,-2.1633,-.1549;-.7657,-1.6029,-.171;-1.9973,1.9954,.3177;-3.1056,-2.094,-.3794;-4.444,2.5603,.2659;-6.0878,.7264,-.1128; Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.224,-2.3215,-.0291;1.3027,-.0125,.1764;3.2459,-1.2728,.0976;4.0371,-.1954,-.2691;-.0267,.3167,.1734;-4.6719,-.7625,-.2629;2.167,1.1081,.559;3.5295,.9591,-.0681;1.8501,-1.2806,.0751;4.3101,2.1886,-.4105;-.9594,-.5465,-.0172;-2.3561,-.1004,-.0278;-2.7493,1.2328,.1565;-3.3687,-1.0491,-.2328;-4.1002,1.5419,.1275;-5.023,.5136,-.0849;2.2694,1.1581,1.6543;1.674,2.0221,.2306;3.7996,2.7658,-1.1887;5.3063,1.9205,-.7612;4.4032,2.8409,.4654;3.6492,-2.1633,-.1549;-.7657,-1.6029,-.171;-1.9973,1.9954,.3177;-3.1056,-2.094,-.3794;-4.444,2.5603,.2659;-6.0878,.7264,-.1128; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pymetrozine CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 434 A 418 A 418 664 434 57 57 1014.0217034651 27 27 27 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 -0.0210476288 0.000000 2.319435 0.000000 2.281274 2.317447 0.000000 3.534350 2.776522 1.386020 0.000000 2.926638 1.369595 3.639014 4.119857 0.000000 6.102999 6.037472 7.942436 8.727466 4.788763 0.000000 3.605189 1.466037 2.654343 2.425362 2.363817 7.137586 0.000000 4.009869 2.441797 2.255860 1.277101 3.621853 8.382367 1.507274 0.000000 1.219167 1.384863 1.396060 2.465615 2.466436 6.551243 2.457733 2.803030 0.000000 5.478193 3.772785 3.656702 2.403758 4.759566 9.455515 2.588500 1.496096 4.280506 0.000000 2.813868 2.332325 4.269129 5.015192 1.285022 3.726868 3.583896 4.734927 2.905264 5.950072 0.000000 4.213124 3.665567 5.724786 6.398515 2.374961 2.419992 4.718432 5.980338 4.369844 7.058654 1.466273 0.000000 5.334295 4.239117 6.498032 6.948164 2.872636 2.802368 4.934358 6.288777 5.241969 7.146366 2.529823 1.402155 0.000000 4.770020 4.802467 6.626638 7.454948 3.633019 1.334695 5.993692 7.186414 5.232960 8.335352 2.470561 1.402603 2.396292 0.000000 6.580074 5.622282 7.866958 8.330188 4.253993 2.406085 6.297022 7.654423 6.585976 8.452291 3.774533 2.400648 1.386104 2.716267 0.000000 6.860414 6.352899 8.461635 9.089686 5.006789 1.335351 7.243217 8.564080 7.105179 9.487805 4.200125 2.737220 2.396906 2.280448 1.397889 0.000000 4.004293 2.118777 3.047300 2.942156 2.858935 7.452952 1.101209 2.143395 2.935450 3.080548 4.015616 5.080287 5.238051 6.342024 6.561338 7.524626 0.000000 4.374537 2.068909 3.653043 3.278969 2.409171 6.947436 1.089191 2.159207 3.311003 2.718093 3.686962 4.562148 4.493748 5.922412 5.795016 6.871984 1.768670 0.000000 5.818838 3.977062 4.274424 3.109797 4.742848 9.223423 2.909968 2.143097 4.665926 1.095181 5.915395 6.888797 6.859146 8.176264 8.101688 9.172178 3.606811 2.661935 0.000000 5.932598 4.543620 3.896053 2.515945 5.646884 10.344607 3.501164 2.135822 4.784524 1.089629 6.774868 7.958309 8.136845 9.184398 9.455997 10.446589 3.954552 3.766691 1.779759 0.000000 6.082993 4.223632 4.289169 3.145296 5.107048 9.791462 2.830580 2.142290 4.863923 1.096047 6.361263 7.388074 7.337614 8.719085 8.608741 9.724876 2.966265 2.859135 1.762401 1.779648 0.000000 2.433612 3.200241 1.009657 2.008984 4.446393 8.438853 3.661775 3.125865 2.017143 4.409194 4.885896 6.351011 7.250608 7.106192 8.594258 9.076174 4.025985 4.644075 5.038548 4.448674 5.098578 0.000000 2.120255 2.632198 4.034187 5.005826 2.085553 3.996604 4.060002 5.002335 2.647069 6.340127 1.084957 2.192572 3.476093 2.661929 4.593219 4.755107 4.490798 4.387936 6.400280 7.045033 6.846246 4.450372 0.000000 5.397497 3.865483 6.182328 6.446612 2.592731 3.885421 4.264639 5.636342 5.059009 6.352259 2.766045 2.154229 1.083105 3.384209 2.159652 3.393052 4.548947 3.672395 6.038791 7.383267 6.457842 7.028606 3.834555 0.000000 4.349638 4.906556 6.422106 7.391544 3.949197 2.059146 6.239738 7.310411 5.042480 8.563526 2.670571 2.158666 3.388512 1.087499 3.803455 3.250049 6.603258 6.337049 8.482560 9.328536 9.024939 6.758822 2.399869 4.293952 0.000000 7.486313 6.296958 8.593915 8.933613 4.955240 3.372325 6.774935 8.139493 7.375902 8.788031 4.677056 3.394831 2.155479 3.799062 1.083769 2.155845 6.997411 6.141645 8.373441 9.825083 8.853895 9.380227 5.572513 2.511547 4.885793 0.000000 7.922052 7.432962 9.547741 10.168004 6.081615 2.060128 8.290875 9.620182 8.189819 10.504416 5.284872 3.823114 3.387367 3.249682 2.161739 1.086229 8.552913 7.876619 10.152677 11.474827 10.717598 10.156814 5.809777 4.304376 4.113382 2.491734 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1716,-2.3891,.0306;1.2883,-.0774,.1802;3.2106,-1.371,.1328;4.0194,-.316,-.2595;-.0355,.2734,.1686;-4.6978,-.7394,-.2437;2.1709,1.0378,.536;3.5308,.8512,-.0867;1.8148,-1.3564,.1099;4.3316,2.0591,-.4584;-.9822,-.5787,-.0015;-2.3714,-.11,-.0236;-2.7426,1.2335,.1282;-3.3994,-1.0466,-.206;-4.0883,1.564,.0911;-5.0278,.5461,-.0968;2.2741,1.1125,1.6298;1.693,1.9515,.1853;3.8307,2.6255,-1.2506;5.3233,1.7662,-.802;4.4354,2.7308,.4014;3.5991,-2.2739,-.0979;-.806,-1.6415,-.1296;-1.9782,1.9874,.2713;-3.1535,-2.099,-.3272;-4.4152,2.591,.2046;-6.089,.7758,-.1304; 1.4353446 0.2319343 0.2021264 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= 418 RedAO= T EigKep= 2.87D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 7.79D-07 NBFU= 417 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= 430 430 430 430 430 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.838186607599 -736.838186608 1 7.338776390728e+02 -3.744770633818e+03 1.260054152302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 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. PT173.900S Sat Aug 3 11:21:03 2024 -19.11211 -14.40372 -14.38252 -14.36715 -14.36696 -14.31916 -10.32284 -10.24231 -10.24040 -10.22420 -10.21728 -10.21695 -10.20229 -10.20049 -10.19328 -10.19324 -1.09560 -1.02753 -1.02365 -0.95575 -0.88910 -0.87422 -0.81846 -0.78380 -0.75723 -0.73274 -0.70555 -0.65241 -0.63993 -0.61296 -0.56390 -0.55776 -0.52982 -0.52788 -0.52338 -0.49623 -0.48316 -0.47763 -0.45528 -0.45108 -0.44459 -0.43444 -0.42489 -0.42079 -0.41543 -0.41415 -0.39589 -0.38125 -0.36837 -0.33891 -0.31274 -0.30750 -0.29028 -0.27659 -0.26786 -0.26047 -0.23951 -0.07419 -0.03853 -0.02897 -0.00925 0.00526 0.00845 0.01163 0.02068 0.02441 0.02671 0.03760 0.04035 0.04195 0.04822 0.05222 0.05358 0.05944 0.06426 0.06870 0.07370 0.08179 0.08655 0.09175 0.09516 0.10127 0.10700 0.11444 0.11473 0.11976 0.12566 0.12850 0.13404 0.13776 0.14297 0.14557 0.14865 0.15468 0.15767 0.16246 0.16558 0.17048 0.17466 0.17807 0.18202 0.18643 0.19657 0.19732 0.19862 0.20128 0.20342 0.20892 0.21135 0.21409 0.21596 0.22284 0.23091 0.23320 0.23888 0.24550 0.24714 0.24987 0.25417 0.25478 0.26115 0.26389 0.26651 0.27270 0.27527 0.27780 0.28556 0.28711 0.28949 0.29721 0.30111 0.30411 0.31019 0.31484 0.31974 0.32856 0.33159 0.33308 0.34044 0.35168 0.35751 0.36840 0.37287 0.38748 0.40060 0.41263 0.41852 0.42893 0.43434 0.43920 0.44578 0.45495 0.46665 0.49146 0.49619 0.51658 0.51929 0.52458 0.54179 0.54299 0.54911 0.55468 0.57076 0.57558 0.58708 0.59755 0.60268 0.60894 0.61351 0.62074 0.62886 0.63024 0.63182 0.63830 0.65925 0.66408 0.66770 0.68131 0.69153 0.70222 0.70953 0.71578 0.72541 0.72806 0.73867 0.74540 0.76399 0.76911 0.78640 0.80090 0.80554 0.81523 0.82624 0.83346 0.83745 0.84151 0.86252 0.87191 0.87604 0.88507 0.89201 0.90275 0.90927 0.91532 0.92585 0.94480 0.95712 0.96135 0.97158 0.97762 0.98691 0.99909 1.01635 1.02013 1.02627 1.04140 1.05110 1.05528 1.06438 1.09137 1.09518 1.10542 1.11414 1.14003 1.17456 1.18362 1.18898 1.19648 1.20213 1.22316 1.26701 1.27866 1.29136 1.30002 1.30625 1.32420 1.35923 1.38760 1.39867 1.40654 1.43048 1.43595 1.44315 1.46312 1.50767 1.51022 1.51587 1.53163 1.53540 1.54295 1.54737 1.56276 1.56663 1.58360 1.59127 1.60210 1.60717 1.62170 1.63545 1.64855 1.65693 1.66923 1.69127 1.70808 1.72511 1.72748 1.74309 1.75611 1.77854 1.78170 1.79379 1.80919 1.82365 1.83087 1.84415 1.86245 1.86674 1.88948 1.89753 1.91226 1.93297 1.94682 1.95601 1.97638 1.98788 2.00610 2.01700 2.02819 2.03873 2.06189 2.08139 2.08744 2.11909 2.12994 2.15924 2.17693 2.18615 2.20945 2.22210 2.25673 2.29652 2.30686 2.32209 2.34366 2.36380 2.39404 2.41014 2.41882 2.42746 2.43028 2.44359 2.46140 2.47091 2.48181 2.49523 2.52021 2.53021 2.54695 2.58016 2.59767 2.60272 2.60768 2.62204 2.65096 2.66832 2.67758 2.69974 2.70389 2.71034 2.71529 2.72452 2.74041 2.74938 2.76930 2.78136 2.79019 2.80196 2.81726 2.84010 2.85126 2.86821 2.88296 2.89007 2.89312 2.90596 2.93512 2.94758 2.96192 2.97446 2.98769 2.99968 3.01468 3.03187 3.05107 3.10347 3.14585 3.21734 3.23527 3.25916 3.27049 3.34036 3.35586 3.39787 3.42674 3.48377 3.50535 3.54511 3.57753 3.62912 3.64350 3.67589 3.70940 3.73633 3.75170 3.77321 3.80474 3.85147 3.86493 3.91079 3.92354 3.97132 3.98992 4.01472 4.03180 4.07180 4.12719 4.16976 4.24885 4.28230 4.41879 4.46993 4.55347 4.61286 4.71691 4.93735 5.05835 5.21587 5.24453 5.30762 5.52637 5.82404 23.68372 23.81240 23.84485 23.89559 23.90868 23.94194 23.96500 23.99962 24.04552 24.12918 35.47180 35.53347 35.58064 35.60116 35.66026 50.02383 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.353537 0.009576 -0.335471 0.015558 0.062416 -0.064967 -0.326652 0.076401 0.376115 -0.608845 -0.217434 0.495366 0.490048 -0.930557 -0.354722 -0.203287 0.188881 0.180633 0.163315 0.167692 0.154897 0.309901 0.171583 0.136901 0.127455 0.131579 0.137154 -0.00000 2.3238 4.4678 0.4881 5.0596 -96.7956 -90.7545 -95.2873 -2.9944 -0.3060 0.9717 -2.5164 3.5246 -1.0082 -2.9944 -0.3060 0.9717 51.8507 16.8978 1.8681 18.8558 63.1191 9.6590 15.0600 -1.9487 -1.4207 1.3885 -6055.5832 -1000.3132 -149.9181 -263.9496 -32.7521 -33.7937 8.4049 3.6107 -0.1532 -1021.2176 -1040.0630 -194.3504 -4.4715 -12.1533 9.7164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-08-03T00:00:00.000 0 Wavefunction Pymetrozine CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.8381866 RMSD=9.026e-09 Dipole=0.8853051,1.7673986,0.2344583 Quadrupole=-1.7966876,2.5092478,-0.7125602,-2.2921039,-0.2944626,0.7986043 PG=C01 [X(C10H11N5O1)] 0 1.2239852125 -2.3215007675 -0.0290850007 0 1.302699473 -0.0125276279 0.17639859 0 3.2459390755 -1.2727510267 0.097554541 0 4.0371399323 -0.1954270502 -0.2690873169 0 -0.0267439718 0.3166551234 0.1734490436 0 -4.6718846989 -0.762455098 -0.2629473284 0 2.167009398 1.1081050759 0.5590425209 0 3.5294838446 0.9590782409 -0.0681161782 0 1.850081696 -1.2805808866 0.0751142802 0 4.3101150738 2.1885917474 -0.410483153 0 -0.9594021204 -0.5465266963 -0.0172005306 0 -2.3561186258 -0.1004043484 -0.0278325438 0 -2.7493179906 1.2328117197 0.1564716945 0 -3.3686808437 -1.049093022 -0.2327757225 0 -4.1002120439 1.5418892556 0.1274763046 0 -5.0229831083 0.5135561253 -0.0849364086 0 2.2694455712 1.1580771514 1.6543374952 0 1.6739548364 2.0220774543 0.2305795623 0 3.7996031118 2.7657664701 -1.1887306302 0 5.3063214955 1.9204699547 -0.7611594784 0 4.4032431198 2.8409258508 0.4653635599 0 3.6491871208 -2.1632875945 -0.1549170969 0 -0.7657362827 -1.6029237723 -0.1709879022 0 -1.9973095153 1.9954375995 0.3177193589 0 -3.1055504999 -2.0940386095 -0.3794218468 0 -4.4439565652 2.5603315113 0.2659299331 0 -6.0877814503 0.7264436106 -0.1127984758 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.224,-2.3215,-.0291;1.3027,-.0125,.1764;3.2459,-1.2728,.0976;4.0371,-.1954,-.2691;-.0267,.3167,.1734;-4.6719,-.7625,-.2629;2.167,1.1081,.559;3.5295,.9591,-.0681;1.8501,-1.2806,.0751;4.3101,2.1886,-.4105;-.9594,-.5465,-.0172;-2.3561,-.1004,-.0278;-2.7493,1.2328,.1565;-3.3687,-1.0491,-.2328;-4.1002,1.5419,.1275;-5.023,.5136,-.0849;2.2694,1.1581,1.6543;1.674,2.0221,.2306;3.7996,2.7658,-1.1887;5.3063,1.9205,-.7612;4.4032,2.8409,.4654;3.6492,-2.1633,-.1549;-.7657,-1.6029,-.171;-1.9973,1.9954,.3177;-3.1056,-2.094,-.3794;-4.444,2.5603,.2659;-6.0878,.7264,-.1128; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pymetrozine CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 434 A 418 A 418 664 434 57 57 1014.0217034651 27 27 27 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 -0.0210476288 0.000000 2.319435 0.000000 2.281274 2.317447 0.000000 3.534350 2.776522 1.386020 0.000000 2.926638 1.369595 3.639014 4.119857 0.000000 6.102999 6.037472 7.942436 8.727466 4.788763 0.000000 3.605189 1.466037 2.654343 2.425362 2.363817 7.137586 0.000000 4.009869 2.441797 2.255860 1.277101 3.621853 8.382367 1.507274 0.000000 1.219167 1.384863 1.396060 2.465615 2.466436 6.551243 2.457733 2.803030 0.000000 5.478193 3.772785 3.656702 2.403758 4.759566 9.455515 2.588500 1.496096 4.280506 0.000000 2.813868 2.332325 4.269129 5.015192 1.285022 3.726868 3.583896 4.734927 2.905264 5.950072 0.000000 4.213124 3.665567 5.724786 6.398515 2.374961 2.419992 4.718432 5.980338 4.369844 7.058654 1.466273 0.000000 5.334295 4.239117 6.498032 6.948164 2.872636 2.802368 4.934358 6.288777 5.241969 7.146366 2.529823 1.402155 0.000000 4.770020 4.802467 6.626638 7.454948 3.633019 1.334695 5.993692 7.186414 5.232960 8.335352 2.470561 1.402603 2.396292 0.000000 6.580074 5.622282 7.866958 8.330188 4.253993 2.406085 6.297022 7.654423 6.585976 8.452291 3.774533 2.400648 1.386104 2.716267 0.000000 6.860414 6.352899 8.461635 9.089686 5.006789 1.335351 7.243217 8.564080 7.105179 9.487805 4.200125 2.737220 2.396906 2.280448 1.397889 0.000000 4.004293 2.118777 3.047300 2.942156 2.858935 7.452952 1.101209 2.143395 2.935450 3.080548 4.015616 5.080287 5.238051 6.342024 6.561338 7.524626 0.000000 4.374537 2.068909 3.653043 3.278969 2.409171 6.947436 1.089191 2.159207 3.311003 2.718093 3.686962 4.562148 4.493748 5.922412 5.795016 6.871984 1.768670 0.000000 5.818838 3.977062 4.274424 3.109797 4.742848 9.223423 2.909968 2.143097 4.665926 1.095181 5.915395 6.888797 6.859146 8.176264 8.101688 9.172178 3.606811 2.661935 0.000000 5.932598 4.543620 3.896053 2.515945 5.646884 10.344607 3.501164 2.135822 4.784524 1.089629 6.774868 7.958309 8.136845 9.184398 9.455997 10.446589 3.954552 3.766691 1.779759 0.000000 6.082993 4.223632 4.289169 3.145296 5.107048 9.791462 2.830580 2.142290 4.863923 1.096047 6.361263 7.388074 7.337614 8.719085 8.608741 9.724876 2.966265 2.859135 1.762401 1.779648 0.000000 2.433612 3.200241 1.009657 2.008984 4.446393 8.438853 3.661775 3.125865 2.017143 4.409194 4.885896 6.351011 7.250608 7.106192 8.594258 9.076174 4.025985 4.644075 5.038548 4.448674 5.098578 0.000000 2.120255 2.632198 4.034187 5.005826 2.085553 3.996604 4.060002 5.002335 2.647069 6.340127 1.084957 2.192572 3.476093 2.661929 4.593219 4.755107 4.490798 4.387936 6.400280 7.045033 6.846246 4.450372 0.000000 5.397497 3.865483 6.182328 6.446612 2.592731 3.885421 4.264639 5.636342 5.059009 6.352259 2.766045 2.154229 1.083105 3.384209 2.159652 3.393052 4.548947 3.672395 6.038791 7.383267 6.457842 7.028606 3.834555 0.000000 4.349638 4.906556 6.422106 7.391544 3.949197 2.059146 6.239738 7.310411 5.042480 8.563526 2.670571 2.158666 3.388512 1.087499 3.803455 3.250049 6.603258 6.337049 8.482560 9.328536 9.024939 6.758822 2.399869 4.293952 0.000000 7.486313 6.296958 8.593915 8.933613 4.955240 3.372325 6.774935 8.139493 7.375902 8.788031 4.677056 3.394831 2.155479 3.799062 1.083769 2.155845 6.997411 6.141645 8.373441 9.825083 8.853895 9.380227 5.572513 2.511547 4.885793 0.000000 7.922052 7.432962 9.547741 10.168004 6.081615 2.060128 8.290875 9.620182 8.189819 10.504416 5.284872 3.823114 3.387367 3.249682 2.161739 1.086229 8.552913 7.876619 10.152677 11.474827 10.717598 10.156814 5.809777 4.304376 4.113382 2.491734 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1716,-2.3891,.0306;1.2883,-.0774,.1802;3.2106,-1.371,.1328;4.0194,-.316,-.2595;-.0355,.2734,.1686;-4.6978,-.7394,-.2437;2.1709,1.0378,.536;3.5308,.8512,-.0867;1.8148,-1.3564,.1099;4.3316,2.0591,-.4584;-.9822,-.5787,-.0015;-2.3714,-.11,-.0236;-2.7426,1.2335,.1282;-3.3994,-1.0466,-.206;-4.0883,1.564,.0911;-5.0278,.5461,-.0968;2.2741,1.1125,1.6298;1.693,1.9515,.1853;3.8307,2.6255,-1.2506;5.3233,1.7662,-.802;4.4354,2.7308,.4014;3.5991,-2.2739,-.0979;-.806,-1.6415,-.1296;-1.9782,1.9874,.2713;-3.1535,-2.099,-.3272;-4.4152,2.591,.2046;-6.089,.7758,-.1304; 1.4353446 0.2319343 0.2021264 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= 418 RedAO= T EigKep= 2.87D-06 NBF= 418 NBsUse= 417 1.00D-06 EigRej= 7.79D-07 NBFU= 417 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= 430 430 430 430 430 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.838186607601 -736.838186608 1 7.338776390728e+02 -3.744770633818e+03 1.260054152302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415192630 LenY= 1415003833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0600 305.38 0.4720 0.000 56 58 0.14835 57 58 0.67566 57 60 0.10077 -736.688984643 2 Singlet-A 4.2321 292.96 0.0027 0.000 55 58 0.69447 3 Singlet-A 4.3986 281.87 0.0786 0.000 54 58 -0.42352 56 58 0.51987 57 58 -0.14021 4 Singlet-A 4.6503 266.62 0.0195 0.000 54 58 0.51623 56 58 0.40384 57 59 0.20250 5 Singlet-A 4.7704 259.90 0.0527 0.000 53 58 0.27013 54 58 -0.13747 56 58 -0.18514 57 59 0.58599 6 Singlet-A 4.9385 251.05 0.0027 0.000 55 59 0.66524 55 60 -0.21631 7 Singlet-A 5.0498 245.52 0.0432 0.000 53 58 -0.28565 57 58 -0.10607 57 60 0.61986 8 Singlet-A 5.3939 229.86 0.0638 0.000 50 58 -0.10230 51 58 -0.26867 52 58 -0.33077 53 58 0.34681 54 59 -0.13332 54 60 -0.22857 57 59 -0.19158 57 60 0.17174 9 Singlet-A 5.4129 229.05 0.0424 0.000 51 58 -0.22529 52 58 -0.25167 53 58 -0.31005 54 59 -0.17351 54 60 -0.17908 56 59 0.31415 57 59 0.20373 57 60 -0.21329 10 Singlet-A 5.5488 223.44 0.0163 0.000 51 58 0.16762 53 58 0.22455 56 59 0.45956 56 60 0.24280 57 61 0.31542 PT9975.500S Sat Aug 3 11:42:25 2024 -19.11211 -14.40372 -14.38252 -14.36715 -14.36696 -14.31916 -10.32284 -10.24231 -10.24040 -10.22420 -10.21728 -10.21695 -10.20229 -10.20049 -10.19328 -10.19324 -1.09560 -1.02753 -1.02365 -0.95575 -0.88910 -0.87422 -0.81846 -0.78380 -0.75723 -0.73274 -0.70555 -0.65241 -0.63993 -0.61296 -0.56390 -0.55776 -0.52982 -0.52788 -0.52338 -0.49623 -0.48316 -0.47763 -0.45528 -0.45108 -0.44459 -0.43444 -0.42489 -0.42079 -0.41543 -0.41415 -0.39589 -0.38125 -0.36837 -0.33891 -0.31274 -0.30750 -0.29028 -0.27659 -0.26786 -0.26047 -0.23951 -0.07419 -0.03853 -0.02897 -0.00925 0.00526 0.00845 0.01163 0.02068 0.02441 0.02671 0.03760 0.04035 0.04195 0.04822 0.05222 0.05358 0.05944 0.06426 0.06870 0.07370 0.08179 0.08655 0.09175 0.09516 0.10127 0.10700 0.11444 0.11473 0.11976 0.12566 0.12850 0.13404 0.13776 0.14297 0.14557 0.14865 0.15468 0.15767 0.16246 0.16558 0.17048 0.17466 0.17807 0.18202 0.18643 0.19657 0.19732 0.19862 0.20128 0.20342 0.20892 0.21135 0.21409 0.21596 0.22284 0.23091 0.23320 0.23888 0.24550 0.24714 0.24987 0.25417 0.25478 0.26115 0.26389 0.26651 0.27270 0.27527 0.27780 0.28556 0.28711 0.28949 0.29721 0.30111 0.30411 0.31019 0.31484 0.31974 0.32856 0.33159 0.33308 0.34044 0.35168 0.35751 0.36840 0.37287 0.38748 0.40060 0.41263 0.41852 0.42893 0.43434 0.43920 0.44578 0.45495 0.46665 0.49146 0.49619 0.51658 0.51929 0.52458 0.54179 0.54299 0.54911 0.55468 0.57076 0.57558 0.58708 0.59755 0.60268 0.60894 0.61351 0.62074 0.62886 0.63024 0.63182 0.63830 0.65925 0.66408 0.66770 0.68131 0.69153 0.70222 0.70953 0.71578 0.72541 0.72806 0.73867 0.74540 0.76399 0.76911 0.78640 0.80090 0.80554 0.81523 0.82624 0.83346 0.83745 0.84151 0.86252 0.87191 0.87604 0.88507 0.89201 0.90275 0.90927 0.91532 0.92585 0.94480 0.95712 0.96135 0.97158 0.97762 0.98691 0.99909 1.01635 1.02013 1.02627 1.04140 1.05110 1.05528 1.06438 1.09137 1.09518 1.10542 1.11414 1.14003 1.17456 1.18362 1.18898 1.19648 1.20213 1.22316 1.26701 1.27866 1.29136 1.30002 1.30625 1.32420 1.35923 1.38760 1.39867 1.40654 1.43048 1.43595 1.44315 1.46312 1.50767 1.51022 1.51587 1.53163 1.53540 1.54295 1.54737 1.56276 1.56663 1.58360 1.59127 1.60210 1.60717 1.62170 1.63545 1.64855 1.65693 1.66923 1.69127 1.70808 1.72511 1.72748 1.74309 1.75611 1.77854 1.78170 1.79379 1.80919 1.82365 1.83087 1.84415 1.86245 1.86674 1.88948 1.89753 1.91226 1.93297 1.94682 1.95601 1.97638 1.98788 2.00610 2.01700 2.02819 2.03873 2.06189 2.08139 2.08744 2.11909 2.12994 2.15924 2.17693 2.18615 2.20945 2.22210 2.25673 2.29652 2.30686 2.32209 2.34366 2.36380 2.39404 2.41014 2.41882 2.42746 2.43028 2.44359 2.46140 2.47091 2.48181 2.49523 2.52021 2.53021 2.54695 2.58016 2.59767 2.60272 2.60768 2.62204 2.65096 2.66832 2.67758 2.69974 2.70389 2.71034 2.71529 2.72452 2.74041 2.74938 2.76930 2.78136 2.79019 2.80196 2.81726 2.84010 2.85126 2.86821 2.88296 2.89007 2.89312 2.90596 2.93512 2.94758 2.96192 2.97446 2.98769 2.99968 3.01468 3.03187 3.05107 3.10347 3.14585 3.21734 3.23527 3.25916 3.27049 3.34036 3.35586 3.39787 3.42674 3.48377 3.50535 3.54511 3.57753 3.62912 3.64350 3.67589 3.70940 3.73633 3.75170 3.77321 3.80474 3.85147 3.86493 3.91079 3.92354 3.97132 3.98992 4.01472 4.03180 4.07180 4.12719 4.16976 4.24885 4.28230 4.41879 4.46993 4.55347 4.61286 4.71691 4.93735 5.05835 5.21587 5.24453 5.30762 5.52637 5.82404 23.68372 23.81240 23.84485 23.89559 23.90868 23.94194 23.96500 23.99962 24.04552 24.12918 35.47180 35.53347 35.58064 35.60116 35.66026 50.02383 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.353537 0.009576 -0.335471 0.015558 0.062416 -0.064967 -0.326652 0.076401 0.376115 -0.608845 -0.217434 0.495366 0.490048 -0.930557 -0.354722 -0.203287 0.188881 0.180633 0.163315 0.167692 0.154897 0.309901 0.171583 0.136901 0.127455 0.131579 0.137154 -0.00000 2.3238 4.4678 0.4881 5.0596 -96.7956 -90.7545 -95.2873 -2.9944 -0.3060 0.9717 -2.5164 3.5246 -1.0082 -2.9944 -0.3060 0.9717 51.8507 16.8978 1.8681 18.8558 63.1191 9.6590 15.0600 -1.9487 -1.4207 1.3885 -6055.5832 -1000.3132 -149.9181 -263.9496 -32.7521 -33.7937 8.4049 3.6107 -0.1532 -1021.2176 -1040.0630 -194.3504 -4.4715 -12.1533 9.7164 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-08-03T00:00:00.000 0 Electronic spectrum Pymetrozine CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.8381866 RMSD=9.154e-09 PG=C01 [X(C10H11N5O1)] 0 1.2239852125 -2.3215007675 -0.0290850007 0 1.302699473 -0.0125276279 0.17639859 0 3.2459390755 -1.2727510267 0.097554541 0 4.0371399323 -0.1954270502 -0.2690873169 0 -0.0267439718 0.3166551234 0.1734490436 0 -4.6718846989 -0.762455098 -0.2629473284 0 2.167009398 1.1081050759 0.5590425209 0 3.5294838446 0.9590782409 -0.0681161782 0 1.850081696 -1.2805808866 0.0751142802 0 4.3101150738 2.1885917474 -0.410483153 0 -0.9594021204 -0.5465266963 -0.0172005306 0 -2.3561186258 -0.1004043484 -0.0278325438 0 -2.7493179906 1.2328117197 0.1564716945 0 -3.3686808437 -1.049093022 -0.2327757225 0 -4.1002120439 1.5418892556 0.1274763046 0 -5.0229831083 0.5135561253 -0.0849364086 0 2.2694455712 1.1580771514 1.6543374952 0 1.6739548364 2.0220774543 0.2305795623 0 3.7996031118 2.7657664701 -1.1887306302 0 5.3063214955 1.9204699547 -0.7611594784 0 4.4032431198 2.8409258508 0.4653635599 0 3.6491871208 -2.1632875945 -0.1549170969 0 -0.7657362827 -1.6029237723 -0.1709879022 0 -1.9973095153 1.9954375995 0.3177193589 0 -3.1055504999 -2.0940386095 -0.3794218468 0 -4.4439565652 2.5603315113 0.2659299331 0 -6.0877814503 0.7264436106 -0.1127984758 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C10H11N5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.224,-2.3215,-.0291;1.3027,-.0125,.1764;3.2459,-1.2728,.0976;4.0371,-.1954,-.2691;-.0267,.3167,.1734;-4.6719,-.7625,-.2629;2.167,1.1081,.559;3.5295,.9591,-.0681;1.8501,-1.2806,.0751;4.3101,2.1886,-.4105;-.9594,-.5465,-.0172;-2.3561,-.1004,-.0278;-2.7493,1.2328,.1565;-3.3687,-1.0491,-.2328;-4.1002,1.5419,.1275;-5.023,.5136,-.0849;2.2694,1.1581,1.6543;1.674,2.0221,.2306;3.7996,2.7658,-1.1887;5.3063,1.9205,-.7612;4.4032,2.8409,.4654;3.6492,-2.1633,-.1549;-.7657,-1.6029,-.171;-1.9973,1.9954,.3177;-3.1056,-2.094,-.3794;-4.444,2.5603,.2659;-6.0878,.7264,-.1128; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pymetrozine CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 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 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 819 A 723 A 723 1049 819 57 57 1014.0217034651 27 27 27 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 -0.0210476288 0.000000 2.319435 0.000000 2.281274 2.317447 0.000000 3.534350 2.776522 1.386020 0.000000 2.926638 1.369595 3.639014 4.119857 0.000000 6.102999 6.037472 7.942436 8.727466 4.788763 0.000000 3.605189 1.466037 2.654343 2.425362 2.363817 7.137586 0.000000 4.009869 2.441797 2.255860 1.277101 3.621853 8.382367 1.507274 0.000000 1.219167 1.384863 1.396060 2.465615 2.466436 6.551243 2.457733 2.803030 0.000000 5.478193 3.772785 3.656702 2.403758 4.759566 9.455515 2.588500 1.496096 4.280506 0.000000 2.813868 2.332325 4.269129 5.015192 1.285022 3.726868 3.583896 4.734927 2.905264 5.950072 0.000000 4.213124 3.665567 5.724786 6.398515 2.374961 2.419992 4.718432 5.980338 4.369844 7.058654 1.466273 0.000000 5.334295 4.239117 6.498032 6.948164 2.872636 2.802368 4.934358 6.288777 5.241969 7.146366 2.529823 1.402155 0.000000 4.770020 4.802467 6.626638 7.454948 3.633019 1.334695 5.993692 7.186414 5.232960 8.335352 2.470561 1.402603 2.396292 0.000000 6.580074 5.622282 7.866958 8.330188 4.253993 2.406085 6.297022 7.654423 6.585976 8.452291 3.774533 2.400648 1.386104 2.716267 0.000000 6.860414 6.352899 8.461635 9.089686 5.006789 1.335351 7.243217 8.564080 7.105179 9.487805 4.200125 2.737220 2.396906 2.280448 1.397889 0.000000 4.004293 2.118777 3.047300 2.942156 2.858935 7.452952 1.101209 2.143395 2.935450 3.080548 4.015616 5.080287 5.238051 6.342024 6.561338 7.524626 0.000000 4.374537 2.068909 3.653043 3.278969 2.409171 6.947436 1.089191 2.159207 3.311003 2.718093 3.686962 4.562148 4.493748 5.922412 5.795016 6.871984 1.768670 0.000000 5.818838 3.977062 4.274424 3.109797 4.742848 9.223423 2.909968 2.143097 4.665926 1.095181 5.915395 6.888797 6.859146 8.176264 8.101688 9.172178 3.606811 2.661935 0.000000 5.932598 4.543620 3.896053 2.515945 5.646884 10.344607 3.501164 2.135822 4.784524 1.089629 6.774868 7.958309 8.136845 9.184398 9.455997 10.446589 3.954552 3.766691 1.779759 0.000000 6.082993 4.223632 4.289169 3.145296 5.107048 9.791462 2.830580 2.142290 4.863923 1.096047 6.361263 7.388074 7.337614 8.719085 8.608741 9.724876 2.966265 2.859135 1.762401 1.779648 0.000000 2.433612 3.200241 1.009657 2.008984 4.446393 8.438853 3.661775 3.125865 2.017143 4.409194 4.885896 6.351011 7.250608 7.106192 8.594258 9.076174 4.025985 4.644075 5.038548 4.448674 5.098578 0.000000 2.120255 2.632198 4.034187 5.005826 2.085553 3.996604 4.060002 5.002335 2.647069 6.340127 1.084957 2.192572 3.476093 2.661929 4.593219 4.755107 4.490798 4.387936 6.400280 7.045033 6.846246 4.450372 0.000000 5.397497 3.865483 6.182328 6.446612 2.592731 3.885421 4.264639 5.636342 5.059009 6.352259 2.766045 2.154229 1.083105 3.384209 2.159652 3.393052 4.548947 3.672395 6.038791 7.383267 6.457842 7.028606 3.834555 0.000000 4.349638 4.906556 6.422106 7.391544 3.949197 2.059146 6.239738 7.310411 5.042480 8.563526 2.670571 2.158666 3.388512 1.087499 3.803455 3.250049 6.603258 6.337049 8.482560 9.328536 9.024939 6.758822 2.399869 4.293952 0.000000 7.486313 6.296958 8.593915 8.933613 4.955240 3.372325 6.774935 8.139493 7.375902 8.788031 4.677056 3.394831 2.155479 3.799062 1.083769 2.155845 6.997411 6.141645 8.373441 9.825083 8.853895 9.380227 5.572513 2.511547 4.885793 0.000000 7.922052 7.432962 9.547741 10.168004 6.081615 2.060128 8.290875 9.620182 8.189819 10.504416 5.284872 3.823114 3.387367 3.249682 2.161739 1.086229 8.552913 7.876619 10.152677 11.474827 10.717598 10.156814 5.809777 4.304376 4.113382 2.491734 0.000000 C10H11N5O 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 0 206.1398999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;2;3;4;5;6;1;17;18;19;20;21;22;23;24;25;26;27/rA:27nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1716,-2.3891,.0306;1.2883,-.0774,.1802;3.2106,-1.371,.1328;4.0194,-.316,-.2595;-.0355,.2734,.1686;-4.6978,-.7394,-.2437;2.1709,1.0378,.536;3.5308,.8512,-.0867;1.8148,-1.3564,.1099;4.3316,2.0591,-.4584;-.9822,-.5787,-.0015;-2.3714,-.11,-.0236;-2.7426,1.2335,.1282;-3.3994,-1.0466,-.206;-4.0883,1.564,.0911;-5.0278,.5461,-.0968;2.2741,1.1125,1.6298;1.693,1.9515,.1853;3.8307,2.6255,-1.2506;5.3233,1.7662,-.802;4.4354,2.7308,.4014;3.5991,-2.2739,-.0979;-.806,-1.6415,-.1296;-1.9782,1.9874,.2713;-3.1535,-2.099,-.3272;-4.4152,2.591,.2046;-6.089,.7758,-.1304; 1.4353446 0.2319343 0.2021264 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= 723 RedAO= T EigKep= 2.10D-06 NBF= 723 NBsUse= 722 1.00D-06 EigRej= 5.14D-07 NBFU= 722 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= 808 808 808 808 808 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -736.841372195465 -736.889710877915 -0.048338682450 -736.889680123055 0.000030754861 -736.889930414815 -0.000250291760 -736.889971435284 -0.000041020469 -736.889976896016 -0.000005460732 -736.889977298907 -0.000000402891 -736.889977352677 -0.000000053770 -736.889977359259 -0.000000006582 -736.889977359502 -0.000000000243 -736.889977359572 -0.000000000070 -736.889977359567 0.000000000004 -736.889977360 12 7.336124888233e+02 -3.744842013416e+03 1.260338891397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414222066 LenY= 1413550486 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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0.89572 0.90531 0.91622 0.92186 0.92778 0.93113 0.94390 0.95643 0.96583 0.97308 0.98137 0.99566 1.00128 1.00564 1.01225 1.01909 1.02801 1.03634 1.04231 1.04865 1.05620 1.06336 1.06928 1.07684 1.09209 1.10573 1.10909 1.11277 1.12064 1.12504 1.13998 1.14381 1.14669 1.14863 1.15593 1.16085 1.16756 1.17934 1.18432 1.18723 1.20240 1.20796 1.21206 1.21829 1.22383 1.23143 1.23824 1.24317 1.24922 1.25281 1.26050 1.26979 1.28081 1.28611 1.28892 1.30038 1.30230 1.31540 1.32252 1.33897 1.34964 1.35646 1.35933 1.36617 1.37089 1.37529 1.38444 1.38664 1.39679 1.40250 1.41521 1.42524 1.43522 1.44181 1.44427 1.44813 1.45462 1.46175 1.46792 1.47330 1.48576 1.50076 1.50761 1.51352 1.52044 1.53235 1.53577 1.54865 1.56338 1.57807 1.59558 1.61072 1.61157 1.62390 1.63518 1.63925 1.64920 1.65823 1.66078 1.67496 1.68074 1.68940 1.70681 1.72129 1.73125 1.76245 1.76600 1.78423 1.80494 1.81046 1.82040 1.83596 1.84656 1.85656 1.86713 1.87828 1.89458 1.91597 1.92475 1.93917 1.94751 1.97194 1.98952 2.01160 2.02192 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3.60863 3.62755 3.63403 3.65546 3.66776 3.68932 3.69335 3.70852 3.71742 3.72855 3.73325 3.75080 3.77069 3.78101 3.79697 3.80509 3.82683 3.85404 3.86692 3.87858 3.89638 3.90694 3.93240 3.95671 3.96193 3.97284 3.97650 3.98575 4.00393 4.01677 4.03092 4.04041 4.05674 4.06570 4.07917 4.09646 4.11006 4.12092 4.13076 4.14648 4.16744 4.19916 4.20213 4.20610 4.23074 4.23955 4.24741 4.26657 4.26997 4.28214 4.29183 4.29492 4.30441 4.30707 4.32162 4.33943 4.34125 4.34999 4.37470 4.38565 4.40167 4.40878 4.41695 4.42433 4.42983 4.44982 4.45374 4.46349 4.46912 4.48723 4.50319 4.50589 4.51671 4.55235 4.56410 4.58185 4.58535 4.59982 4.61775 4.62820 4.64395 4.66100 4.71580 4.73050 4.73567 4.73809 4.79674 4.80088 4.83491 4.85112 4.86279 4.89134 4.93353 4.94296 4.97778 4.98805 5.02975 5.08930 5.09559 5.10804 5.13781 5.15014 5.19263 5.21215 5.25389 5.27154 5.31153 5.37861 5.38207 5.39148 5.45808 5.47752 5.57827 5.59987 5.64249 5.65550 5.68000 5.69230 5.71726 5.72505 5.73711 5.74982 5.77341 5.82615 5.86479 5.88077 5.90636 5.95919 6.01588 6.03894 6.04390 6.12818 6.21680 6.27810 6.36109 6.55906 6.75525 6.82073 6.88917 7.05768 7.10062 7.11422 7.12702 7.13985 7.14424 7.19031 7.19981 7.25081 7.28729 7.31149 7.32004 7.32565 7.33658 7.35007 7.37808 7.38556 7.41465 7.45193 7.45806 7.47429 7.51907 7.54529 7.57434 7.59573 7.60633 7.65873 7.67679 7.76072 7.76434 7.84138 7.85977 7.89175 7.94301 7.96064 8.01279 8.02896 8.03917 8.05768 8.08069 8.11904 8.14588 8.21007 8.27041 8.31848 8.35636 8.39384 8.41569 8.50348 8.62401 8.80868 10.17373 10.17460 10.29397 10.38993 10.39221 10.41550 10.47904 10.50029 10.50170 10.54639 10.67861 10.69585 10.75497 10.78723 10.83046 10.84681 10.93462 11.05044 11.09372 11.13407 11.33449 11.46172 11.51167 11.85867 11.93561 14.39176 14.48725 14.68538 14.88406 15.08984 24.27226 24.35837 24.43902 24.88302 25.06251 25.09882 25.16748 25.17820 25.40075 25.66394 36.02798 36.08026 36.28988 36.30977 36.31472 50.47014 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.791274 -0.716647 -0.560170 -0.687318 -0.336271 -1.005718 0.170022 0.545006 1.421915 -0.471330 -0.014335 0.584378 0.443435 -0.304667 -0.223715 0.116189 0.157988 0.165231 0.173075 0.154463 0.162062 0.228304 0.207269 0.152276 0.149750 0.132501 0.147580 -0.00000 2.3035 4.3632 0.4787 4.9571 -96.1501 -90.6255 -94.9033 -2.7679 -0.2664 0.9012 -2.2571 3.2674 -1.0103 -2.7679 -0.2664 0.9012 51.8435 15.8137 1.8316 18.7037 60.5174 9.4160 15.0134 -2.1229 -1.3782 1.2185 -6029.1864 -999.1287 -149.2176 -254.6187 -30.5533 -32.4188 8.0102 3.6203 -0.2391 -1021.5050 -1036.3805 -193.7507 -4.5263 -11.6420 9.1924 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 ALCAMI 2024-08-03T00:00:00.000 0 Single Point Pymetrozine CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-736.8899774 RMSD=2.792e-09 Dipole=0.8780086,1.7262153,0.2297571 Quadrupole=-1.6095172,2.3263139,-0.7167967,-2.1183188,-0.2599839,0.7422133 PG=C01 [X(C10H11N5O1)] 0 1.2239852125 -2.3215007675 -0.0290850007 0 1.302699473 -0.0125276279 0.17639859 0 3.2459390755 -1.2727510267 0.097554541 0 4.0371399323 -0.1954270502 -0.2690873169 0 -0.0267439718 0.3166551234 0.1734490436 0 -4.6718846989 -0.762455098 -0.2629473284 0 2.167009398 1.1081050759 0.5590425209 0 3.5294838446 0.9590782409 -0.0681161782 0 1.850081696 -1.2805808866 0.0751142802 0 4.3101150738 2.1885917474 -0.410483153 0 -0.9594021204 -0.5465266963 -0.0172005306 0 -2.3561186258 -0.1004043484 -0.0278325438 0 -2.7493179906 1.2328117197 0.1564716945 0 -3.3686808437 -1.049093022 -0.2327757225 0 -4.1002120439 1.5418892556 0.1274763046 0 -5.0229831083 0.5135561253 -0.0849364086 0 2.2694455712 1.1580771514 1.6543374952 0 1.6739548364 2.0220774543 0.2305795623 0 3.7996031118 2.7657664701 -1.1887306302 0 5.3063214955 1.9204699547 -0.7611594784 0 4.4032431198 2.8409258508 0.4653635599 0 3.6491871208 -2.1632875945 -0.1549170969 0 -0.7657362827 -1.6029237723 -0.1709879022 0 -1.9973095153 1.9954375995 0.3177193589 0 -3.1055504999 -2.0940386095 -0.3794218468 0 -4.4439565652 2.5603315113 0.2659299331 0 -6.0877814503 0.7264436106 -0.1127984758