Gaussian 16 GINC-DEPAZ17 ALCAMI Optimization desmedipham CONF9 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2993,1.4708,.4988;-4.9039,-1.5778,.248;1.6236,-.3757,-.7742;-5.2093,.5865,-.2871;-3.1344,-.2797,.1718;3.3102,.6057,.4312;-2.2821,.8122,.0072;-.0234,1.6204,.1489;-.9373,.597,.3106;-2.6955,2.0668,-.4388;-.4158,2.8696,-.2991;-1.7558,3.0746,-.5804;4.4212,-.2047,.1767;4.3849,-1.3622,-.5984;5.6289,.1906,.7529;2.0411,.4683,-.0329;-4.4883,-.3283,.0124;5.5473,-2.0974,-.778;6.7788,-.5538,.5635;6.7467,-1.7073,-.2052;-6.3048,-1.824,.1229;-6.5371,-3.2918,.391;-.6116,-.3708,.6695;-3.7296,2.2581,-.6711;.3115,3.6611,-.416;-2.082,4.046,-.9272;-2.692,-1.1487,.423;3.4737,1.3969,1.0329;3.4676,-1.6892,-1.0595;5.6708,1.0907,1.3562;5.5051,-2.9943,-1.3819;7.7033,-.2267,1.0201;7.644,-2.2919,-.3553;-6.644,-1.5522,-.8791;-6.857,-1.2044,.833;-6.2196,-3.572,1.3949;-6.0065,-3.9186,-.325;-7.6005,-3.5131,.3036; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478406/Gau-1369906.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478406/" 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 desmedipham CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3763 1.3557 1.3377 1.4278 1.1984 1.2027 1.3949 1.3641 1.0069 1.3985 1.3583 1.0073 1.3953 1.3943 1.3816 1.3839 1.0824 1.3852 1.077 1.3844 1.0813 1.0818 1.3935 1.3953 1.387 1.0775 1.3828 1.0844 1.3853 1.0821 1.3865 1.0818 1.0813 1.51 1.0922 1.0923 1.0896 1.0895 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 120.4333 116.7738 128.3555 115.882 115.7505 128.4222 115.7798 115.7971 116.2635 124.1218 119.6138 121.6957 116.9343 121.2624 119.8567 120.0067 120.1364 119.0911 120.8988 120.0101 118.288 120.3299 121.3804 121.8801 118.7802 119.3384 124.1864 116.6328 119.18 119.373 120.8147 119.8122 120.7105 119.8914 119.3981 124.9444 107.6042 127.4511 124.6168 108.7267 126.6563 121.52 118.618 119.862 120.3018 119.3488 120.3493 118.9145 120.5824 120.5031 107.6418 110.0114 109.9514 110.919 110.9845 107.3459 111.6417 111.562 109.4755 108.3953 107.8174 107.8026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 56.3942 -127.3335 -3.3297 176.8486 0.3477 -179.7669 178.3929 57.4244 -60.5945 176.4951 -3.8451 -4.8302 174.8296 178.9631 -1.1545 0.2869 -179.8306 -2.2631 178.0552 178.1051 -1.5767 178.7975 -1.0184 -1.5707 178.6134 178.7343 -1.1139 -0.9417 179.2101 -179.202 0.8665 0.4471 -179.4844 176.7356 -3.4163 0.6238 -179.5282 -176.0987 3.4318 0.1908 179.7214 0.3821 179.9764 -179.6857 -0.0914 -0.7008 179.7071 179.7738 0.1816 -179.5305 0.6175 0.1436 -179.7084 179.5675 -0.4462 -0.1309 179.8554 -0.0587 179.9797 179.7948 -0.1669 0.0304 179.971 -179.956 -0.0154 -0.042 -179.9911 179.9192 -0.0299 0.0561 -179.9947 -179.8839 0.0653 60.6591 -60.7965 179.9656 -178.9433 59.6011 -59.6368 -59.7038 178.8406 59.6026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1624.0708566075 38 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= 580 RedAO= T EigKep= 1.06D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 Berny optimization. local minimum Step number 13 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00495 0.00635 0.01443 0.01769 0.01921 0.01974 0.02031 0.02044 0.02131 0.02173 0.02176 0.02177 0.02216 0.02223 0.02234 0.02241 0.02255 0.02257 0.02270 0.02276 0.02279 0.02282 0.02290 0.02295 0.02298 0.02312 0.02413 0.02512 0.02793 0.05374 0.05469 0.05735 0.05867 0.08030 0.11309 0.13603 0.15541 0.15812 0.15988 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16011 0.16021 0.16024 0.16062 0.16085 0.20743 0.21997 0.22000 0.22044 0.22250 0.22343 0.23242 0.23441 0.23675 0.24059 0.24761 0.24984 0.25031 0.25050 0.25267 0.28556 0.30841 0.34539 0.34552 0.34780 0.34860 0.34865 0.35320 0.35661 0.35729 0.35761 0.35775 0.35780 0.35827 0.35928 0.36041 0.36658 0.39073 0.39482 0.43077 0.43215 0.43459 0.44300 0.45900 0.46455 0.46611 0.46794 0.47226 0.47495 0.47922 0.48053 0.48192 0.48671 0.49618 0.50263 0.54025 0.54070 0.57363 0.58978 0.62395 1.01931 1.04450 -3.37862487e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63578 2.60365 2.56558 2.73631 2.27812 2.28744 2.65994 2.59226 1.90700 2.66658 2.58124 1.90719 2.64802 2.64724 2.62014 2.62596 2.04434 2.63158 2.03817 2.63002 2.04519 2.04813 2.64562 2.64950 2.63382 2.03902 2.62633 2.05186 2.63206 2.04893 2.63504 2.04854 2.04748 2.86213 2.06486 2.06488 2.06418 2.06412 2.06577 2.10082 2.02001 2.24079 2.03796 2.00438 2.23966 2.03794 2.00558 2.03534 2.15536 2.09247 2.12364 2.03369 2.12380 2.08381 2.10874 2.09035 2.07953 2.09325 2.11040 2.06425 2.08862 2.13031 2.12236 2.07610 2.08472 2.15432 2.04292 2.08595 2.08268 2.09333 2.10718 2.10179 2.09043 2.09097 2.18267 1.87290 2.22761 2.17050 1.89555 2.21713 2.11729 2.07268 2.09322 2.09981 2.08370 2.09968 2.07885 2.10307 2.10126 1.87063 1.89806 1.89828 1.95632 1.95653 1.88270 1.93508 1.93496 1.91410 1.89442 1.89206 1.89215 0.88229 -2.32717 -0.01308 3.12923 0.00317 -3.13945 3.14116 1.02279 -1.02327 3.09099 -0.05398 -0.06348 3.07473 3.13523 -0.00743 0.00630 -3.13635 0.03269 -3.11131 -3.11175 0.02743 3.13656 -0.00428 -0.00223 3.14011 3.12079 0.00471 -0.01756 -3.13363 -3.13009 0.01070 0.00802 -3.13438 3.08490 -0.08194 0.01467 3.13101 -3.07575 0.06131 -0.00203 3.13503 0.00483 -3.14143 -3.13595 0.00098 -0.00786 3.13842 3.13838 0.00148 3.14063 0.00009 0.00150 -3.13904 -3.13973 0.00234 -0.00045 -3.14157 -0.00136 -3.14127 3.13917 -0.00074 -0.00078 3.14134 3.14034 -0.00073 0.00014 -3.14076 3.14003 -0.00086 0.00094 -3.14136 -3.14119 -0.00029 1.05326 -1.05221 -3.14109 3.13453 1.02905 -1.05983 -1.02839 -3.13386 1.06044 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 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-0.00024 -0.00023 -0.00011 -0.00029 0.00019 0.00000 0.00027 0.00024 -0.00028 -0.00031 -0.00052 -0.00045 0.00002 0.00010 -0.00001 -0.00009 -0.00001 -0.00009 0.00001 0.00001 0.00002 0.00001 0.00003 0.00010 -0.00000 0.00007 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00005 -0.00009 -0.00006 0.00003 -0.00001 0.00001 2.63578 2.60369 2.56562 2.73640 2.27808 2.28741 2.65993 2.59222 1.90699 2.66657 2.58119 1.90719 2.64804 2.64724 2.62013 2.62596 2.04434 2.63158 2.03818 2.63004 2.04519 2.04813 2.64564 2.64950 2.63382 2.03902 2.62634 2.05186 2.63206 2.04893 2.63503 2.04855 2.04748 2.86211 2.06484 2.06486 2.06417 2.06411 2.06577 2.10078 2.02000 2.24079 2.03791 2.00442 2.23969 2.03788 2.00561 2.03539 2.15533 2.09246 2.12362 2.03372 2.12379 2.08382 2.10871 2.09037 2.07954 2.09327 2.11037 2.06426 2.08863 2.13029 2.12235 2.07610 2.08472 2.15433 2.04294 2.08592 2.08270 2.09336 2.10713 2.10181 2.09043 2.09094 2.18263 1.87292 2.22763 2.17050 1.89558 2.21710 2.11729 2.07269 2.09320 2.09981 2.08370 2.09967 2.07885 2.10307 2.10127 1.87063 1.89803 1.89823 1.95634 1.95654 1.88274 1.93512 1.93499 1.91413 1.89442 1.89201 1.89210 0.88262 -2.32681 -0.01362 3.12877 0.00320 -3.13959 3.14074 1.02236 -1.02372 3.09105 -0.05392 -0.06372 3.07450 3.13512 -0.00772 0.00649 -3.13635 0.03296 -3.11107 -3.11203 0.02713 3.13604 -0.00473 -0.00221 3.14021 3.12078 0.00463 -0.01757 -3.13372 -3.13008 0.01071 0.00804 -3.13436 3.08492 -0.08184 0.01467 3.13109 -3.07576 0.06129 -0.00201 3.13503 0.00483 -3.14144 -3.13595 0.00097 -0.00788 3.13841 3.13838 0.00148 3.14062 0.00008 0.00152 -3.13902 -3.13973 0.00234 -0.00047 -3.14158 -0.00137 -3.14128 3.13916 -0.00075 -0.00077 3.14134 3.14034 -0.00073 0.00014 -3.14075 3.14003 -0.00086 0.00094 -3.14136 -3.14118 -0.00029 1.05324 -1.05227 -3.14113 3.13448 1.02897 -1.05989 -1.02836 -3.13387 1.06046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001532 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.677060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3948 1.3778 1.3576 1.448 1.2055 1.2105 1.4076 1.3718 1.0091 1.4111 1.3659 1.0092 1.4013 1.4009 1.3865 1.3896 1.0818 1.3926 1.0786 1.3917 1.0823 1.0838 1.4 1.4021 1.3938 1.079 1.3898 1.0858 1.3928 1.0842 1.3944 1.084 1.0835 1.5146 1.0927 1.0927 1.0923 1.0923 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 120.3681 115.7379 128.3876 116.7664 114.8424 128.3232 116.7655 114.9111 116.6166 123.4931 119.89 121.6754 116.5216 121.6849 119.3936 120.822 119.7684 119.1485 119.9344 120.917 118.2727 119.669 122.0577 121.6025 118.9516 119.4454 123.4333 117.0505 119.5161 119.3287 119.9389 120.7324 120.4234 119.7726 119.804 125.0577 107.3094 127.6329 124.3605 108.607 127.0325 121.3117 118.7558 119.9324 120.3104 119.387 120.3026 119.1095 120.4972 120.3932 107.1793 108.751 108.7634 112.0888 112.101 107.8705 110.8717 110.8653 109.6698 108.5423 108.4068 108.4123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 50.5515 -133.3369 -0.7496 179.292 0.1817 -179.8773 179.9754 58.6018 -58.6293 177.1005 -3.0931 -3.6373 176.1691 179.6352 -0.4257 0.3612 -179.6998 1.8731 -178.2649 -178.2901 1.5719 179.7115 -0.2455 -0.1278 179.9152 178.8078 0.2701 -1.0059 -179.5436 -179.3409 0.6131 0.4594 -179.5866 176.7516 -4.6951 0.8406 179.3939 -176.2274 3.5126 -0.1162 179.6238 0.2768 -179.9906 -179.6767 0.0559 -0.4506 179.8181 179.816 0.0847 179.9446 0.0052 0.0859 -179.8535 -179.8935 0.1339 -0.0259 -179.9985 -0.0777 -179.9815 179.8612 -0.0425 -0.0447 179.9854 179.928 -0.042 0.0078 -179.952 179.9105 -0.0494 0.0536 -179.9864 -179.9767 -0.0167 60.3474 -60.2872 -179.9713 179.5951 58.9605 -60.7236 -58.9225 -179.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316020773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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13.965800 14.233200 8.482527 12.314077 9.569373 11.753903 10.414211 5.784419 4.301026 4.292513 2.483710 2.489544 0.000000 8.654933 2.075535 8.344265 2.641452 3.886009 10.294667 5.060943 7.437403 6.238939 5.389337 7.685877 6.758239 11.217007 11.037614 12.521384 8.974647 2.637066 12.195304 13.543281 13.401600 1.092679 2.175443 6.377853 4.795585 8.733885 7.241985 4.173922 10.732420 10.111991 12.813896 12.229118 14.539536 14.302051 0.000000 8.624994 2.075697 8.647987 2.639853 3.887599 10.347873 5.065104 7.432561 6.224701 5.416137 7.697947 6.783896 11.348737 11.332081 12.563587 9.099859 2.637457 12.527601 13.643552 13.635424 1.092687 2.175599 6.350842 4.840717 8.747594 7.279071 4.178383 10.665248 10.504076 12.745616 12.671535 14.580884 14.566176 1.766545 0.000000 9.169049 2.644605 8.738816 4.588533 4.692245 10.485337 6.079346 8.222774 6.860148 6.904319 8.866391 8.262944 11.250430 11.037190 12.451445 9.335299 3.931037 12.061266 13.358920 13.185719 2.160079 1.092316 6.574503 6.638768 9.944076 8.982138 4.401838 10.934642 10.206151 12.768220 12.072225 14.301787 14.010847 3.080757 2.521596 0.000000 9.196648 2.644009 8.436469 4.589118 4.690333 10.431922 6.075270 8.226517 6.872466 6.882707 8.855265 8.241264 11.116303 10.732736 12.407984 9.212107 3.930309 11.713689 13.255388 12.942123 2.159974 1.092283 6.600019 6.605356 9.931360 8.951488 4.396939 10.999725 9.799849 12.835938 11.604459 14.258758 13.734276 2.521531 3.080781 1.773435 0.000000 10.290827 3.340435 9.824945 4.799065 5.556415 11.721075 6.913593 9.217276 7.893499 7.503797 9.686633 8.896276 12.516724 12.250591 13.778515 10.488859 4.492187 13.290103 14.700604 14.480999 2.145582 1.093156 7.759243 7.023540 10.763546 9.478017 5.479692 12.192652 11.348866 14.116575 13.245118 15.678755 15.308445 2.514992 2.515396 1.772633 1.772668 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.5735470 0.0916144 0.0806410 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= 584 584 584 584 584 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.03D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 580 580 580 580 580 MxSgAt= 38 MxSgA2= 38. 1 -4.18918919e-01 -3.94290431e-01 -7.21660673e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003282655 0.010092359 0.009061535 0.002876902 -0.013162992 0.003294426 -0.004594322 -0.010745116 -0.009058437 -0.009426818 0.011113955 -0.003831077 0.003390072 -0.003406022 0.001175571 0.002747057 0.002949624 0.002904599 0.001986546 0.002318428 -0.000490910 -0.007325128 0.000982439 -0.002056564 0.002268952 -0.004257422 0.002870221 -0.005143467 0.002097583 -0.001416701 0.002794974 0.004523724 -0.000602777 -0.001478964 0.005001026 -0.002057779 0.001802350 -0.001247998 -0.000354086 -0.004443732 -0.002698121 -0.002990318 0.001903450 0.004108109 0.003230622 0.004688855 -0.001727868 0.000853824 0.005271813 0.002587824 0.000233627 -0.000030104 -0.004633547 -0.003079303 0.004498108 0.002009457 0.002493721 0.004404425 -0.003102031 -0.000897654 -0.010877847 -0.002390610 -0.000895155 -0.001034332 -0.003278102 0.000559473 0.001734345 0.000082022 -0.000547469 -0.001438583 -0.001585268 0.000223182 0.001501685 -0.000237209 0.000334269 -0.000456639 0.001460887 -0.000483819 -0.001031002 -0.002531356 0.000481585 -0.001754047 0.001782604 0.000807142 -0.001849642 0.001165156 0.000218704 -0.000453651 0.001094291 0.000622825 -0.000062057 -0.001365684 -0.000942455 0.001444822 0.000472529 0.000724555 0.001290402 -0.000840328 -0.000240594 0.001696401 0.001605362 -0.001045097 0.001362711 0.001933717 0.000756870 0.001321561 0.000375432 0.001859164 0.001753617 -0.000313200 -0.001464452 -0.002621370 -0.000233655 -0.000251269 0.013162992 0.003636708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.11201968231 -1030.11202554290 -0.000005860592 -1030.11202556153 -0.000000018636 -1030.11202559920 -0.000000037672 -1030.11202560804 -0.000000008831 -1030.11202560877 -0.000000000738 -1030.11202560883 -0.000000000062 -1030.11202560891 -0.000000000077 -1030.11202560886 0.000000000055 -1030.11202561 9 1.025963732852e+03 -5.633422827230e+03 1.962616088724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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) PT55506S Fri Sep 6 22:29:16 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.053603 -0.078067 -0.256451 -0.306282 -0.391809 -0.315253 0.348879 -0.254837 -0.748679 0.628002 0.398557 -0.633587 0.065047 0.605323 -0.587666 0.030149 0.194228 -0.416913 -0.248438 -0.078363 0.063650 -0.467087 0.110487 0.161816 0.121477 0.129550 0.295844 0.296876 0.157035 0.099682 0.127614 0.124879 0.123629 0.160698 0.159177 0.143148 0.144740 0.146549 -0.00000 -19.18657 -19.17105 -19.11806 -19.10876 -14.37238 -14.36496 -10.34361 -10.33236 -10.24896 -10.23684 -10.23650 -10.23565 -10.18802 -10.18651 -10.18577 -10.18471 -10.18353 -10.17904 -10.17887 -10.17872 -10.17505 -10.17451 -1.13242 -1.12033 -1.04628 -1.02926 -0.96929 -0.96160 -0.86845 -0.85882 -0.79075 -0.77685 -0.76066 -0.75882 -0.74763 -0.67834 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0.23212 0.23651 0.23932 0.24050 0.24695 0.24780 0.24869 0.25157 0.25315 0.26137 0.26390 0.26609 0.26845 0.27329 0.27664 0.28010 0.28569 0.28853 0.29148 0.29442 0.29766 0.29992 0.30172 0.30642 0.30864 0.31430 0.31710 0.32023 0.32392 0.32909 0.33177 0.33674 0.34388 0.34748 0.35258 0.35866 0.36052 0.36292 0.36781 0.37454 0.37632 0.38266 0.38957 0.40227 0.40296 0.41146 0.41474 0.42346 0.43539 0.44383 0.44829 0.45663 0.47260 0.47696 0.48998 0.50088 0.50480 0.50983 0.51465 0.52439 0.52637 0.52943 0.53858 0.54218 0.54438 0.55065 0.55968 0.56611 0.56717 0.56883 0.57334 0.57699 0.58578 0.59420 0.59845 0.60614 0.60713 0.61648 0.62620 0.62763 0.63061 0.63390 0.63979 0.64629 0.65187 0.66061 0.66382 0.67030 0.67372 0.68017 0.68191 0.68801 0.68906 0.69473 0.69559 0.70208 0.70744 0.71798 0.71855 0.72455 0.73555 0.73844 0.74013 0.74575 0.75363 0.75956 0.76833 0.78526 0.78700 0.79489 0.80965 0.82114 0.83083 0.83470 0.83998 0.85048 0.85535 0.86182 0.86850 0.87839 0.88024 0.88439 0.88685 0.89569 0.90018 0.91013 0.92109 0.92298 0.92996 0.94502 0.96137 0.96879 0.97561 0.98336 0.98827 1.00417 1.00652 1.01073 1.01799 1.03243 1.04035 1.04927 1.05640 1.06358 1.07244 1.07391 1.08715 1.08987 1.09620 1.09929 1.10426 1.11877 1.12814 1.13625 1.14318 1.14807 1.15659 1.16913 1.17782 1.20290 1.20614 1.21574 1.22884 1.22987 1.23877 1.24230 1.25199 1.27852 1.28452 1.31216 1.31865 1.33908 1.35913 1.36419 1.36989 1.39194 1.41982 1.43506 1.44724 1.44833 1.48733 1.49708 1.50256 1.50991 1.51445 1.51671 1.52137 1.53215 1.54912 1.55130 1.55374 1.55947 1.56066 1.56367 1.56529 1.56727 1.57255 1.58152 1.58923 1.61212 1.61632 1.63508 1.64629 1.64905 1.65048 1.65488 1.66237 1.66936 1.67637 1.68395 1.71336 1.72213 1.73476 1.73599 1.75670 1.76638 1.77137 1.77210 1.78026 1.79040 1.79940 1.81377 1.82600 1.84106 1.84786 1.85003 1.86615 1.87211 1.89322 1.89777 1.90890 1.91513 1.91853 1.92292 1.92620 1.94231 1.94762 1.94954 1.96056 1.96621 1.97749 1.97886 1.98561 1.99153 2.00631 2.01449 2.01916 2.03494 2.04388 2.06828 2.07305 2.07627 2.08096 2.09470 2.14351 2.15475 2.17222 2.18797 2.20702 2.22349 2.23222 2.23472 2.26356 2.26697 2.28440 2.33738 2.34849 2.38692 2.38773 2.39869 2.40103 2.40136 2.41202 2.41664 2.44011 2.44640 2.45141 2.45641 2.47314 2.48823 2.49812 2.50593 2.53935 2.57983 2.60358 2.60925 2.61339 2.62487 2.63113 2.63466 2.65916 2.67067 2.68042 2.68467 2.68766 2.69510 2.69903 2.70116 2.70656 2.71474 2.73439 2.73596 2.74921 2.75354 2.76581 2.77676 2.78365 2.79092 2.79799 2.80401 2.81489 2.81691 2.82416 2.83140 2.84019 2.84231 2.86281 2.86951 2.88598 2.88980 2.89246 2.89772 2.91436 2.92157 2.93004 2.93741 2.95438 2.98982 3.00162 3.01195 3.04715 3.05517 3.07162 3.07416 3.08414 3.09547 3.11174 3.13633 3.15593 3.18872 3.19858 3.19963 3.24293 3.26672 3.32255 3.33874 3.35008 3.35925 3.36468 3.38159 3.39026 3.40364 3.42781 3.44870 3.48745 3.51011 3.53214 3.56938 3.57897 3.62515 3.63137 3.67271 3.67544 3.69205 3.78926 3.80098 3.80669 3.87041 3.87365 3.88694 3.89419 3.90798 3.90959 3.98836 4.02221 4.04615 4.05567 4.09085 4.10851 4.14485 4.15503 4.15757 4.17865 4.21884 4.25723 4.79508 4.81196 4.84528 4.85163 4.98302 5.03638 5.04861 5.05262 5.06495 5.08305 5.26777 5.27319 5.42322 5.44348 5.72606 5.78413 5.87706 5.92632 23.60518 23.62718 23.84336 23.85286 23.85361 23.94259 23.94738 23.95246 23.95300 23.96458 24.06236 24.07161 24.09284 24.09633 24.18884 24.19107 35.62036 35.63442 49.91513 49.93179 50.02435 50.02978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.070570 -0.094228 -0.255220 -0.301742 -0.391537 -0.319407 0.339302 -0.239203 -0.753280 0.638029 0.335039 -0.607608 0.080602 0.618860 -0.650455 0.045966 0.195205 -0.388013 -0.236945 -0.086943 0.067949 -0.469337 0.117245 0.164745 0.124322 0.131807 0.299493 0.300089 0.160365 0.102889 0.129671 0.127004 0.125557 0.161894 0.160887 0.144305 0.145571 0.147692 -0.00000 -4.93433529e-01 -3.82302896e-01 -6.87837647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2542 -0.9717 -1.7483 2.3609 -110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664 9.8458 1.0562 -10.9020 -15.1903 3.3852 -1.6664 1.1302 13.4821 -3.6862 16.0638 -93.1392 -38.0691 16.3925 -5.1541 15.1251 23.3285 -13102.4830 -2246.2065 -333.6680 -517.5586 133.4614 -40.0758 3.2850 4.7172 -13.7399 -2612.0025 -2488.1778 -454.8086 -122.3540 -21.6184 -46.5726 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-0.000001095 -0.000000837 0.000005763 -0.000000291 0.000002893 0.000005501 -0.000002660 0.000000669 -0.000003940 -0.000004676 -0.000000250 -0.000004101 -0.000003978 -0.000000245 -0.000002797 -0.000006113 0.000000634 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3232,1.5525,.4244;-4.8906,-1.6178,.2391;1.6227,-.3871,-.7622;-5.23,.5658,-.2899;-3.1238,-.2823,.1477;3.3345,.6372,.3999;-2.2771,.8311,-.0095;-.028,1.6808,.1031;-.9176,.6294,.2633;-2.7272,2.0927,-.4195;-.4518,2.9394,-.306;-1.8072,3.1288,-.5587;4.4465,-.2018,.1747;4.3985,-1.3468,-.6295;5.6507,.1543,.7983;2.057,.4923,-.0613;-4.4863,-.3439,.0009;5.5503,-2.1142,-.7942;6.7905,-.6213,.6226;6.7482,-1.7636,-.176;-6.3137,-1.8582,.1223;-6.546,-3.3242,.4237;-.5524,-.3405,.5738;-3.7745,2.2505,-.6232;.27,3.7386,-.4147;-2.1589,4.1037,-.8759;-2.6836,-1.1574,.3901;3.4888,1.4513,.9761;3.476,-1.6259,-1.1146;5.6926,1.0414,1.4229;5.5028,-2.9989,-1.4192;7.7126,-.3302,1.1125;7.6359,-2.3693,-.3138;-6.6334,-1.5907,-.8878;-6.8391,-1.2059,.824;-6.2134,-3.5711,1.4344;-6.0062,-3.9572,-.2841;-7.6125,-3.5512,.3462; Gaussian 16 GINC-DEPAZ17 ALCAMI Optimization desmedipham CONF9 gas EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3232,1.5525,.4244;-4.8906,-1.6178,.2391;1.6227,-.3871,-.7622;-5.23,.5658,-.2899;-3.1238,-.2823,.1477;3.3345,.6372,.3999;-2.2771,.8311,-.0095;-.028,1.6808,.1031;-.9176,.6294,.2633;-2.7272,2.0927,-.4195;-.4518,2.9394,-.306;-1.8072,3.1288,-.5587;4.4465,-.2018,.1747;4.3985,-1.3468,-.6295;5.6507,.1543,.7983;2.057,.4923,-.0613;-4.4863,-.3439,.0009;5.5503,-2.1142,-.7942;6.7905,-.6213,.6226;6.7482,-1.7635,-.176;-6.3137,-1.8582,.1223;-6.546,-3.3242,.4237;-.5524,-.3405,.5738;-3.7745,2.2505,-.6232;.27,3.7386,-.4147;-2.1589,4.1037,-.8759;-2.6836,-1.1574,.3901;3.4888,1.4513,.9761;3.476,-1.6259,-1.1146;5.6926,1.0414,1.4229;5.5028,-2.9989,-1.4192;7.7126,-.3302,1.1125;7.6359,-2.3693,-.3138;-6.6334,-1.5907,-.8878;-6.8391,-1.2059,.824;-6.2134,-3.5711,1.4344;-6.0062,-3.9572,-.2841;-7.6125,-3.5512,.3462; Optimization desmedipham CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3948 1.3778 1.3576 1.448 1.2055 1.2105 1.4076 1.3718 1.0091 1.4111 1.3659 1.0092 1.4013 1.4009 1.3865 1.3896 1.0818 1.3926 1.0786 1.3917 1.0823 1.0838 1.4 1.4021 1.3938 1.079 1.3898 1.0858 1.3928 1.0842 1.3944 1.084 1.0835 1.5146 1.0927 1.0927 1.0923 1.0923 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 120.3681 115.7379 128.3876 116.7664 114.8424 128.3232 116.7655 114.9111 116.6166 123.4931 119.89 121.6754 116.5216 121.6849 119.3936 120.822 119.7684 119.1485 119.9344 120.917 118.2727 119.669 122.0577 121.6025 118.9516 119.4454 123.4333 117.0505 119.5161 119.3287 119.9389 120.7324 120.4234 119.7726 119.804 125.0577 107.3094 127.6329 124.3605 108.607 127.0325 121.3117 118.7558 119.9324 120.3104 119.387 120.3026 119.1095 120.4972 120.3932 107.1793 108.751 108.7634 112.0888 112.101 107.8705 110.8717 110.8653 109.6698 108.5423 108.4068 108.4123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 50.5515 -133.3369 -0.7496 179.292 0.1817 -179.8773 179.9754 58.6018 -58.6293 177.1005 -3.0931 -3.6373 176.1691 179.6352 -0.4257 0.3612 -179.6998 1.8731 -178.2649 -178.2901 1.5719 179.7115 -0.2455 -0.1278 179.9152 178.8078 0.2701 -1.0059 -179.5436 -179.3409 0.6131 0.4594 -179.5866 176.7516 -4.6951 0.8406 179.3939 -176.2274 3.5126 -0.1162 179.6238 0.2768 -179.9906 -179.6767 0.0559 -0.4506 179.8181 179.816 0.0847 179.9446 0.0052 0.0859 -179.8535 -179.8935 0.1339 -0.0259 -179.9985 -0.0777 -179.9815 179.8612 -0.0425 -0.0447 179.9854 179.928 -0.042 0.0078 -179.952 179.9105 -0.0494 0.0536 -179.9864 -179.9767 -0.0167 60.3474 -60.2872 -179.9713 179.5951 58.9605 -60.7236 -58.9225 -179.5571 60.7588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00206 0.00234 0.00277 0.00343 0.00469 0.00494 0.00797 0.00964 0.01430 0.01535 0.01600 0.01626 0.01723 0.01745 0.01862 0.01883 0.02181 0.02263 0.02315 0.02336 0.02372 0.02458 0.02606 0.02626 0.02812 0.02816 0.02905 0.02917 0.04371 0.04494 0.04724 0.06183 0.07913 0.07943 0.09555 0.10792 0.11010 0.11580 0.11644 0.11773 0.11843 0.12172 0.12217 0.12380 0.12468 0.12529 0.12723 0.12797 0.13523 0.16579 0.16927 0.17593 0.17764 0.19146 0.19185 0.19303 0.19352 0.20378 0.20899 0.21473 0.22377 0.23128 0.24211 0.24791 0.27662 0.28580 0.29120 0.30497 0.31617 0.32441 0.32713 0.32971 0.33545 0.33584 0.34305 0.34493 0.34542 0.35249 0.35439 0.35484 0.35561 0.35771 0.35842 0.36069 0.36162 0.36315 0.36448 0.38590 0.39640 0.41082 0.41881 0.42862 0.45684 0.46320 0.46562 0.46683 0.46850 0.46874 0.47551 0.49711 0.50114 0.50373 0.52507 0.55866 0.55920 0.83746 0.85162 Angle between quadratic step and forces= 78.61 degrees. 1 2 0.00088194 0.00000063 0.00000025 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63578 2.60365 2.56558 2.73631 2.27812 2.28744 2.65994 2.59226 1.90700 2.66658 2.58124 1.90719 2.64802 2.64724 2.62014 2.62596 2.04434 2.63158 2.03817 2.63002 2.04519 2.04813 2.64562 2.64950 2.63382 2.03902 2.62633 2.05186 2.63206 2.04893 2.63504 2.04854 2.04748 2.86213 2.06486 2.06488 2.06418 2.06412 2.06577 2.10082 2.02001 2.24079 2.03796 2.00438 2.23966 2.03794 2.00558 2.03534 2.15536 2.09247 2.12364 2.03369 2.12380 2.08381 2.10874 2.09035 2.07953 2.09325 2.11040 2.06425 2.08862 2.13031 2.12236 2.07610 2.08472 2.15432 2.04292 2.08595 2.08268 2.09333 2.10718 2.10179 2.09043 2.09097 2.18267 1.87290 2.22761 2.17050 1.89555 2.21713 2.11729 2.07268 2.09322 2.09981 2.08370 2.09968 2.07885 2.10307 2.10126 1.87063 1.89806 1.89828 1.95632 1.95653 1.88270 1.93508 1.93496 1.91410 1.89442 1.89206 1.89215 0.88229 -2.32717 -0.01308 3.12923 0.00317 -3.13945 3.14116 1.02279 -1.02327 3.09099 -0.05398 -0.06348 3.07473 3.13523 -0.00743 0.00630 -3.13635 0.03269 -3.11131 -3.11175 0.02743 3.13656 -0.00428 -0.00223 3.14011 3.12079 0.00471 -0.01756 -3.13363 -3.13009 0.01070 0.00802 -3.13438 3.08490 -0.08194 0.01467 3.13101 -3.07575 0.06131 -0.00203 3.13503 0.00483 -3.14143 -3.13595 0.00098 -0.00786 3.13842 3.13838 0.00148 3.14063 0.00009 0.00150 -3.13904 -3.13973 0.00234 -0.00045 -3.14157 -0.00136 -3.14127 3.13917 -0.00074 -0.00078 3.14134 3.14034 -0.00073 0.00014 -3.14076 3.14003 -0.00086 0.00094 -3.14136 -3.14119 -0.00029 1.05326 -1.05221 -3.14109 3.13453 1.02905 -1.05983 -1.02839 -3.13386 1.06044 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.375,1.5455,-.4737;4.8902,-1.5154,-.2007;-1.6426,-.3643,.7676;5.1936,.6877,.2659;3.1017,-.2071,-.1467;-3.3709,.5982,-.4225;2.2367,.8962,-.0208;-.0261,1.7052,-.1566;.8807,.6644,-.2873;2.6659,2.1762,.353;.3768,2.9817,.2164;1.7289,3.2005,.4631;-4.469,-.2523,-.1731;-4.4022,-1.3731,.6632;-5.6788,.0661,-.8062;-2.0912,.4876,.0422;4.465,-.242,.0014;-5.5412,-2.1543,.85;-6.8056,-.7229,-.6081;-6.7446,-1.8412,.2226;6.3171,-1.7288,-.0777;6.5736,-3.1987,-.3375;.5316,-.3197,-.57;3.7104,2.3569,.5518;-.358,3.7716,.3026;2.0645,4.1896,.7524;2.6759,-1.0959,-.3639;-3.5385,1.393,-1.0214;-3.4752,-1.623,1.1557;-5.7352,.9343,-1.4557;-5.4791,-3.02,1.4999;-7.7324,-.4611,-1.1058;-7.6222,-2.4573,.3778;6.6322,-1.4275,.9242;6.8317,-1.0881,-.7979;6.2452,-3.4798,-1.3406;6.0442,-3.8202,.3882;7.6437,-3.4059,-.254; 0.5735470 0.0916144 0.0806410 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= 580 RedAO= T EigKep= 1.03D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 580 580 580 580 580 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11202560883 -1030.11202561 1 1.025963732948e+03 -5.633422830440e+03 1.962616091838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11885 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= 680000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 66.80% of shell-pairs survive, threshold= 0.20 IRatSp=67. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 3.17D+02 6.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 7.86D+01 1.56D+00. 114 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 6.09D-01 6.39D-02. 114 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 2.90D-03 4.98D-03. 114 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 7.30D-06 1.67D-04. 107 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 1.24D-08 6.71D-06. 45 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 1.56D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 1.84D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.598 6.666 223.642 13.579 -7.410 140.809 407.572 10.289 348.588 30.862 -19.791 228.228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55393.500S Sat Sep 7 00:25:30 2024 -19.18657 -19.17105 -19.11806 -19.10876 -14.37238 -14.36496 -10.34361 -10.33236 -10.24896 -10.23684 -10.23650 -10.23565 -10.18802 -10.18651 -10.18577 -10.18471 -10.18353 -10.17904 -10.17887 -10.17872 -10.17505 -10.17451 -1.13242 -1.12033 -1.04628 -1.02926 -0.96929 -0.96160 -0.86845 -0.85882 -0.79075 -0.77685 -0.76066 -0.75882 -0.74763 -0.67834 -0.67293 -0.64069 -0.62830 -0.62203 -0.60283 -0.57929 -0.56980 -0.56096 -0.54476 -0.52030 -0.50738 -0.50619 -0.50314 -0.49463 -0.47625 -0.47080 -0.46107 -0.45370 -0.45178 -0.44808 -0.43994 -0.43341 -0.42894 -0.42194 -0.40476 -0.39948 -0.39374 -0.38484 -0.37756 -0.37506 -0.37171 -0.36772 -0.36049 -0.34667 -0.32887 -0.31908 -0.31380 -0.30149 -0.29276 -0.26682 -0.25840 -0.23776 -0.23159 -0.03002 -0.02415 -0.02298 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1.41982 1.43506 1.44724 1.44833 1.48733 1.49708 1.50256 1.50991 1.51445 1.51671 1.52137 1.53215 1.54912 1.55130 1.55374 1.55947 1.56066 1.56367 1.56529 1.56727 1.57255 1.58152 1.58923 1.61212 1.61632 1.63508 1.64629 1.64905 1.65048 1.65488 1.66237 1.66936 1.67637 1.68395 1.71336 1.72213 1.73476 1.73599 1.75670 1.76638 1.77137 1.77210 1.78026 1.79040 1.79940 1.81377 1.82600 1.84106 1.84786 1.85003 1.86615 1.87211 1.89322 1.89777 1.90890 1.91513 1.91853 1.92292 1.92620 1.94231 1.94762 1.94954 1.96056 1.96621 1.97749 1.97886 1.98561 1.99153 2.00631 2.01449 2.01916 2.03494 2.04388 2.06828 2.07305 2.07627 2.08096 2.09470 2.14351 2.15475 2.17222 2.18797 2.20702 2.22349 2.23222 2.23472 2.26356 2.26697 2.28440 2.33738 2.34849 2.38692 2.38773 2.39869 2.40103 2.40136 2.41202 2.41664 2.44011 2.44640 2.45141 2.45641 2.47314 2.48823 2.49812 2.50593 2.53935 2.57983 2.60358 2.60925 2.61339 2.62487 2.63113 2.63466 2.65916 2.67067 2.68042 2.68467 2.68766 2.69510 2.69903 2.70116 2.70656 2.71474 2.73439 2.73596 2.74921 2.75354 2.76581 2.77676 2.78365 2.79092 2.79799 2.80401 2.81489 2.81691 2.82416 2.83140 2.84019 2.84231 2.86281 2.86951 2.88598 2.88980 2.89246 2.89772 2.91436 2.92157 2.93004 2.93741 2.95438 2.98982 3.00162 3.01195 3.04715 3.05517 3.07162 3.07416 3.08414 3.09547 3.11174 3.13633 3.15593 3.18872 3.19858 3.19963 3.24293 3.26672 3.32255 3.33874 3.35008 3.35925 3.36468 3.38159 3.39026 3.40364 3.42781 3.44870 3.48745 3.51011 3.53214 3.56938 3.57897 3.62515 3.63137 3.67271 3.67544 3.69205 3.78926 3.80098 3.80669 3.87041 3.87365 3.88694 3.89419 3.90798 3.90959 3.98836 4.02221 4.04615 4.05567 4.09085 4.10851 4.14485 4.15503 4.15757 4.17865 4.21884 4.25723 4.79508 4.81196 4.84528 4.85163 4.98302 5.03638 5.04861 5.05262 5.06495 5.08305 5.26777 5.27319 5.42322 5.44348 5.72606 5.78413 5.87706 5.92632 23.60518 23.62718 23.84336 23.85286 23.85361 23.94259 23.94738 23.95246 23.95300 23.96458 24.06236 24.07161 24.09284 24.09633 24.18884 24.19107 35.62036 35.63442 49.91513 49.93179 50.02435 50.02978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.070570 -0.094228 -0.255220 -0.301742 -0.391536 -0.319407 0.339302 -0.239203 -0.753280 0.638029 0.335039 -0.607608 0.080602 0.618860 -0.650455 0.045966 0.195206 -0.388013 -0.236945 -0.086942 0.067949 -0.469338 0.117245 0.164745 0.124322 0.131807 0.299493 0.300088 0.160365 0.102889 0.129671 0.127004 0.125557 0.161894 0.160887 0.144305 0.145571 0.147692 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.070570 -0.094228 -0.255220 -0.301742 -0.092043 -0.019319 0.339302 -0.239203 -0.636035 0.802773 0.459360 -0.475801 0.080602 0.779225 -0.547566 0.045966 0.195206 -0.258342 -0.109941 0.038615 0.390729 -0.031769 0.00000 -4.93434436e-01 -3.82303607e-01 -6.87837455e-01 3.22597507e+02 6.66575144e+00 2.23642018e+02 1.35787480e+01 -7.40959596e+00 1.40808549e+02 -1.0245 -0.0008 -0.0005 0.0002 0.9124 1.7497 17.4395 21.2740 26.5798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4392 21.2710 26.5798 39.0408 47.5224 60.4170 71.6915 74.6971 103.6869 123.4486 155.1992 210.5625 224.5596 244.9802 246.0604 264.4057 281.0025 300.1576 347.8374 364.1553 407.5843 414.8104 441.1367 459.6335 513.4797 529.4740 548.5527 557.1536 597.8749 628.9761 631.7509 654.4700 691.0852 701.7280 746.3428 755.1312 763.9546 768.2765 769.6536 793.3590 802.0424 824.5502 840.7002 862.6728 872.4036 908.6314 914.3551 914.4433 947.9000 979.6462 992.6439 1001.9324 1007.7366 1012.0350 1020.2455 1036.3338 1055.5582 1098.2211 1112.4637 1118.3920 1135.8825 1178.2883 1184.4898 1191.2159 1199.6374 1205.8668 1215.0751 1223.5336 1263.6471 1286.8921 1302.2321 1335.8500 1341.0607 1353.9034 1360.6479 1396.6935 1427.6925 1453.3156 1471.0638 1485.7470 1501.0079 1521.2995 1525.6276 1528.1395 1561.3496 1572.5239 1632.3984 1640.2516 1644.3394 1648.6474 1786.2533 1805.2908 3034.5436 3047.5612 3083.4185 3103.5391 3113.5529 3150.1095 3166.8395 3176.4021 3176.7152 3191.5699 3200.0821 3201.9475 3238.1274 3242.8081 3619.0268 3620.9413 4.2714 4.8486 4.5564 3.5773 5.4980 7.5211 5.7434 3.1518 5.0756 3.2577 5.9082 5.8953 5.0502 4.7201 3.7579 1.2690 6.5089 6.2469 7.1345 7.3752 3.9331 2.9784 5.0965 3.0207 2.9857 7.8280 1.1146 1.1173 5.5806 6.3749 6.4463 6.9257 2.3612 2.0880 5.5375 9.7094 1.6835 5.7534 6.3037 4.7308 1.6304 1.1205 1.2630 2.4416 2.7915 1.5159 1.9137 1.7154 5.5639 1.3406 1.2915 1.2840 6.3451 6.0996 6.2412 3.4526 2.1653 3.9332 1.5193 1.5861 2.1781 1.5488 1.7697 1.2546 2.4310 1.3550 1.1709 3.0276 2.6436 3.3317 1.0903 1.7898 4.1728 3.2517 1.4930 1.2488 1.3690 2.6285 2.1761 1.0380 1.0467 1.1718 2.1940 2.1488 2.2052 2.1514 4.7550 4.7468 5.4210 5.8453 10.2171 11.0454 1.0348 1.0578 1.1078 1.1009 1.1054 1.0883 1.0874 1.0889 1.0924 1.0973 1.0919 1.0944 1.0925 1.0927 1.0767 1.0768 0.0008 0.0013 0.0019 0.0032 0.0073 0.0162 0.0174 0.0104 0.0322 0.0293 0.0838 0.1540 0.1500 0.1669 0.1341 0.0523 0.3028 0.3316 0.5086 0.5762 0.3850 0.3019 0.5843 0.3760 0.4638 1.2930 0.1976 0.2043 1.1753 1.4859 1.5158 1.7478 0.6644 0.6058 1.8174 3.2620 0.5789 2.0008 2.2001 1.7544 0.6179 0.4489 0.5260 1.0706 1.2518 0.7374 0.9426 0.8452 2.9455 0.7581 0.7498 0.7594 3.7965 3.6808 3.8276 2.1847 1.4215 2.7950 1.1078 1.1689 1.6558 1.2669 1.4629 1.0489 2.0613 1.1609 1.0186 2.6704 2.4871 3.2509 1.0894 1.8818 4.4215 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction desmedipham CONF9 gas Redundant internal coordinates found in file. 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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 602 A 580 A 580 920 602 79 79 1614.7626241557 38 38 38 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 -0.0316441106 0.000000 6.978262 0.000000 2.293409 6.703714 0.000000 6.665448 2.272327 6.934750 0.000000 4.818588 2.216622 4.834064 2.312369 0.000000 2.209970 8.530130 2.308674 8.592579 6.528329 0.000000 3.697410 3.590149 4.154401 2.978025 1.407580 5.629900 0.000000 1.394797 5.877419 2.783869 5.334643 3.666033 3.533289 2.406895 0.000000 2.428766 4.564605 2.921955 4.348285 2.390017 4.254272 1.401270 1.386517 0.000000 4.172463 4.345373 5.018825 2.934685 2.473850 6.287651 1.400859 2.779968 2.425368 0.000000 2.367995 6.385067 3.946801 5.335373 4.210170 4.487164 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7.503797 9.686633 8.896276 12.516724 12.250591 13.778515 10.488859 4.492187 13.290103 14.700604 14.480999 2.145582 1.093156 7.759243 7.023540 10.763546 9.478017 5.479692 12.192652 11.348866 14.116575 13.245118 15.678755 15.308445 2.514992 2.515396 1.772633 1.772668 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.5735470 0.0916144 0.0806410 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= 580 RedAO= T EigKep= 1.03D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 580 580 580 580 580 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11202560877 -1030.11202560886 -0.000000000088 -1030.11202561 2 1.025963732926e+03 -5.633422831469e+03 1.962616092889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.070570 -0.094228 -0.255220 -0.301742 -0.391537 -0.319407 0.339302 -0.239203 -0.753280 0.638029 0.335039 -0.607608 0.080602 0.618860 -0.650455 0.045966 0.195205 -0.388013 -0.236945 -0.086942 0.067949 -0.469337 0.117245 0.164745 0.124322 0.131807 0.299493 0.300089 0.160365 0.102889 0.129671 0.127004 0.125557 0.161894 0.160887 0.144305 0.145571 0.147692 -0.00000 -1.2542 -0.9717 -1.7483 2.3609 -110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664 9.8458 1.0562 -10.9020 -15.1903 3.3852 -1.6664 1.1302 13.4821 -3.6862 16.0638 -93.1392 -38.0691 16.3925 -5.1541 15.1251 23.3285 -13102.4833 -2246.2065 -333.6680 -517.5588 133.4613 -40.0758 3.2850 4.7172 -13.7399 -2612.0026 -2488.1778 -454.8086 -122.3540 -21.6184 -46.5726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction desmedipham CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1120256 RMSD=5.463e-09 Dipole=0.4994163,-0.3544378,0.6983626 Quadrupole=6.9441026,1.2248238,-8.1689264,11.4611687,2.1772365,1.0196589 PG=C01 [X(C16H16N2O4)] 0 1.3231732451 1.5525123515 0.4243707302 0 -4.8905727789 -1.6178439216 0.2390635018 0 1.6226841951 -0.387094475 -0.7621978346 0 -5.2300272632 0.5658269613 -0.2899178479 0 -3.123809976 -0.2823201358 0.1477410217 0 3.3345203207 0.6371695028 0.3999017965 0 -2.2771251893 0.8310909213 -0.0094960886 0 -0.0280359182 1.6808373585 0.1030826211 0 -0.9175528218 0.6294074486 0.2633463686 0 -2.7272047302 2.0927438071 -0.4194537691 0 -0.4517534274 2.9394421154 -0.3060130408 0 -1.8072007482 3.128825766 -0.5587023662 0 4.4465065104 -0.2018363756 0.1746576355 0 4.3985290808 -1.3468467973 -0.6294951063 0 5.6506567245 0.1542726419 0.7983338596 0 2.0569867937 0.4923438368 -0.0612934492 0 -4.4862981769 -0.3438623789 0.0008648991 0 5.5503347591 -2.1141695858 -0.7941870281 0 6.7904723379 -0.6212722531 0.6226021339 0 6.7482006355 -1.7635502082 -0.1760093726 0 -6.3136992503 -1.8581700318 0.1222724547 0 -6.5460386723 -3.3241531086 0.423690901 0 -0.5524382423 -0.3404528527 0.5738170395 0 -3.774521585 2.250509454 -0.6232106626 0 0.2699812739 3.7385627833 -0.4146835306 0 -2.1589279627 4.1036801781 -0.8759116737 0 -2.6835569308 -1.1574267078 0.3900784713 0 3.4887522815 1.4513168682 0.9760512923 0 3.4760162139 -1.6259210527 -1.1146099721 0 5.6925620081 1.0414492255 1.4229248647 0 5.5027716086 -2.9988571699 -1.4192147857 0 7.7126458757 -0.3302335154 1.1125429675 0 7.635933239 -2.3692573873 -0.3137559062 0 -6.6333684162 -1.5906665117 -0.8877772148 0 -6.8390611195 -1.2058778784 0.8240376777 0 -6.2133757063 -3.5711363263 1.4343785537 0 -6.0062065594 -3.9571718917 -0.2840883756 0 -7.6125407218 -3.551214157 0.3461828931 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3232,1.5525,.4244;-4.8906,-1.6178,.2391;1.6227,-.3871,-.7622;-5.23,.5658,-.2899;-3.1238,-.2823,.1477;3.3345,.6372,.3999;-2.2771,.8311,-.0095;-.028,1.6808,.1031;-.9176,.6294,.2633;-2.7272,2.0927,-.4195;-.4518,2.9394,-.306;-1.8072,3.1288,-.5587;4.4465,-.2018,.1747;4.3985,-1.3468,-.6295;5.6507,.1543,.7983;2.057,.4923,-.0613;-4.4863,-.3439,.0009;5.5503,-2.1142,-.7942;6.7905,-.6213,.6226;6.7482,-1.7635,-.176;-6.3137,-1.8582,.1223;-6.546,-3.3242,.4237;-.5524,-.3405,.5738;-3.7745,2.2505,-.6232;.27,3.7386,-.4147;-2.1589,4.1037,-.8759;-2.6836,-1.1574,.3901;3.4888,1.4513,.9761;3.476,-1.6259,-1.1146;5.6926,1.0414,1.4229;5.5028,-2.9989,-1.4192;7.7126,-.3302,1.1125;7.6359,-2.3693,-.3138;-6.6334,-1.5907,-.8878;-6.8391,-1.2059,.824;-6.2134,-3.5711,1.4344;-6.0062,-3.9572,-.2841;-7.6125,-3.5512,.3462; 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 desmedipham CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1614.7626241557 38 38 38 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 -0.0316441106 0.000000 6.978262 0.000000 2.293409 6.703714 0.000000 6.665448 2.272327 6.934750 0.000000 4.818588 2.216622 4.834064 2.312369 0.000000 2.209970 8.530130 2.308674 8.592579 6.528329 0.000000 3.697410 3.590149 4.154401 2.978025 1.407580 5.629900 0.000000 1.394797 5.877419 2.783869 5.334643 3.666033 3.533289 2.406895 0.000000 2.428766 4.564605 2.921955 4.348285 2.390017 4.254272 1.401270 1.386517 0.000000 4.172463 4.345373 5.018825 2.934685 2.473850 6.287651 1.400859 2.779968 2.425368 0.000000 2.367995 6.385067 3.946801 5.335373 4.210170 4.487164 2.804469 1.389598 2.424335 2.430524 0.000000 3.640115 5.716160 4.916016 4.284501 3.724035 5.793494 2.408743 2.387479 2.777468 1.392574 1.391745 0.000000 3.591004 9.444060 2.980938 9.718047 7.570792 1.411091 6.805004 4.855009 5.428809 7.555144 5.838803 7.123200 0.000000 4.355999 9.333555 2.940076 9.822562 7.636943 2.475499 7.049267 5.412764 5.741383 7.915237 6.480907 7.651649 1.400004 0.000000 4.563117 10.703770 4.353493 10.942712 8.809379 2.399255 7.997525 5.921260 6.607068 8.685001 6.798247 8.143043 1.402057 2.420719 0.000000 1.377791 7.267165 1.205528 7.290970 5.242562 1.365931 4.347638 2.405589 2.995340 5.057474 3.513112 4.704296 2.499473 3.031220 3.710487 0.000000 6.125810 1.357647 6.156606 1.210464 1.371763 7.892202 2.502213 4.897546 3.708382 3.034490 5.210740 4.421566 8.935624 8.963453 10.180469 6.596793 0.000000 5.726983 10.503642 4.290717 11.119931 8.915362 3.729014 8.399966 6.806276 7.104869 9.292804 7.861448 9.037576 2.411248 1.393759 2.773449 4.419788 10.222529 0.000000 5.886934 11.729752 5.355235 12.113394 9.931434 3.684681 9.204903 7.215377 7.817091 9.951781 8.123475 9.454031 2.422964 2.795639 1.389795 4.910574 11.297304 2.402910 0.000000 6.386521 11.647084 5.339398 12.203152 9.987765 4.212878 9.392358 7.606516 8.042578 10.232965 8.600836 9.862895 2.803518 2.429042 2.414952 5.206698 11.325227 1.392825 1.394405 0.000000 8.369339 1.447994 8.119885 2.687007 3.557997 9.969551 4.852156 7.213495 5.943597 5.363407 7.587023 6.755915 10.887066 10.750741 12.151247 8.696378 2.376397 11.902132 13.171923 13.065648 0.000000 9.257773 2.384564 8.761317 4.168101 4.586997 10.645097 5.973050 8.224177 6.880131 6.681105 8.769573 8.066140 11.430089 11.171504 12.688545 9.424060 3.647389 12.217591 13.609102 13.398952 1.514576 0.000000 2.669002 4.534666 2.553090 4.842233 2.607081 4.011787 2.165021 2.140608 1.081818 3.411252 3.397344 3.859135 5.016771 5.193541 6.226841 2.811764 3.975367 6.500873 7.348440 7.475746 5.974905 6.696884 0.000000 5.250821 4.117432 6.008835 2.251163 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2.071821 3.351894 2.527397 2.011384 8.232563 4.482919 3.914321 4.720870 10.381219 11.126870 4.438857 7.480073 4.186421 6.508540 6.726538 0.000000 4.135896 8.475394 2.256928 9.015491 6.852481 2.726783 6.352702 4.969488 5.127253 7.265787 6.076491 7.129448 2.152227 1.079004 3.399633 2.758653 8.141647 2.154961 3.874641 3.406920 9.870276 10.280659 4.553203 8.236412 6.288580 8.039770 6.357980 3.720271 0.000000 4.511081 10.976161 4.835225 11.066300 9.005935 2.601995 8.100123 5.905594 6.723691 8.682860 6.659145 8.033083 2.157912 3.404542 1.085796 3.965076 10.370658 3.859241 2.147223 3.396908 12.419734 13.032279 6.452183 9.760849 6.328950 8.735434 8.721307 2.285709 4.297327 0.000000 6.448474 10.615022 4.723140 11.365529 9.178934 4.607731 8.785363 7.403159 7.564118 9.729154 8.482864 9.577300 3.388134 2.138258 3.857670 5.089781 10.432983 1.084248 3.388230 2.150032 11.971062 12.193275 6.906870 10.689137 8.589762 10.461494 8.583728 5.440370 2.466876 4.943466 0.000000 6.696542 12.698899 6.372246 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6.783896 11.348737 11.332081 12.563587 9.099859 2.637457 12.527601 13.643552 13.635424 1.092687 2.175599 6.350842 4.840717 8.747594 7.279071 4.178383 10.665248 10.504076 12.745616 12.671535 14.580884 14.566176 1.766545 0.000000 9.169049 2.644605 8.738816 4.588533 4.692245 10.485337 6.079346 8.222774 6.860148 6.904319 8.866391 8.262944 11.250430 11.037190 12.451445 9.335299 3.931037 12.061266 13.358920 13.185719 2.160079 1.092316 6.574503 6.638768 9.944076 8.982138 4.401838 10.934642 10.206151 12.768220 12.072225 14.301787 14.010847 3.080757 2.521596 0.000000 9.196648 2.644009 8.436469 4.589118 4.690333 10.431922 6.075270 8.226517 6.872466 6.882707 8.855265 8.241264 11.116303 10.732736 12.407984 9.212107 3.930309 11.713689 13.255388 12.942123 2.159974 1.092283 6.600019 6.605356 9.931360 8.951488 4.396939 10.999725 9.799849 12.835938 11.604459 14.258758 13.734276 2.521531 3.080781 1.773435 0.000000 10.290827 3.340435 9.824945 4.799065 5.556415 11.721075 6.913593 9.217276 7.893499 7.503797 9.686633 8.896276 12.516724 12.250591 13.778515 10.488859 4.492187 13.290103 14.700604 14.480999 2.145582 1.093156 7.759243 7.023540 10.763546 9.478017 5.479692 12.192652 11.348866 14.116575 13.245118 15.678755 15.308445 2.514992 2.515396 1.772633 1.772668 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.5735470 0.0916144 0.0806410 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= 580 RedAO= T EigKep= 1.03D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 580 580 580 580 580 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11202560877 -1030.11202560883 -0.000000000055 -1030.11202561 2 1.025963732926e+03 -5.633422831469e+03 1.962616092889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414841370 LenY= 1414478364 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 4.8159 257.45 0.0745 0.000 77 82 -0.23882 77 83 0.11218 78 80 -0.13935 78 83 -0.11786 79 80 0.50800 79 82 0.29991 79 83 0.17312 -1029.93504387 2 Singlet-A 4.9438 250.79 0.0117 0.000 76 80 0.29365 76 83 -0.15401 78 81 0.49716 79 81 0.36011 3 Singlet-A 5.1160 242.34 0.2938 0.000 77 80 -0.11940 78 80 0.39096 78 83 0.11720 79 80 0.43234 79 82 -0.29276 79 83 -0.12341 4 Singlet-A 5.2204 237.50 0.3054 0.000 78 80 0.52582 79 80 -0.15874 79 82 0.37665 79 83 0.16358 5 Singlet-A 5.3189 233.10 0.0126 0.000 78 81 -0.36487 79 81 0.57724 79 82 0.13083 6 Singlet-A 5.3541 231.57 0.2526 0.000 77 82 -0.10356 78 82 0.39914 78 83 0.10245 78 84 0.19256 79 82 -0.18308 79 83 0.43767 79 84 0.13914 7 Singlet-A 5.4039 229.44 0.0318 0.000 77 82 0.18533 78 82 0.45921 78 83 0.15850 79 82 0.26161 79 83 -0.35541 8 Singlet-A 5.4153 228.95 0.0230 0.000 78 82 -0.30756 78 83 0.21330 78 84 0.31777 78 85 -0.13463 79 84 0.45618 9 Singlet-A 5.5071 225.14 0.0022 0.000 78 83 -0.17625 78 84 -0.33640 78 85 -0.10298 79 84 0.30554 79 85 0.43707 79 86 0.10054 79 87 0.13573 10 Singlet-A 5.6205 220.59 0.0240 0.000 76 81 0.12396 77 80 0.24578 78 83 0.53068 78 84 -0.27216 79 83 0.12501 79 84 -0.13828 79 85 0.13583 PT26045.700S Sat Sep 7 01:21:32 2024 -19.18657 -19.17105 -19.11806 -19.10876 -14.37238 -14.36496 -10.34361 -10.33236 -10.24896 -10.23684 -10.23650 -10.23565 -10.18802 -10.18651 -10.18577 -10.18471 -10.18353 -10.17904 -10.17887 -10.17872 -10.17505 -10.17451 -1.13242 -1.12033 -1.04628 -1.02926 -0.96929 -0.96160 -0.86845 -0.85882 -0.79075 -0.77685 -0.76066 -0.75882 -0.74763 -0.67834 -0.67293 -0.64069 -0.62830 -0.62203 -0.60283 -0.57929 -0.56980 -0.56096 -0.54476 -0.52030 -0.50738 -0.50619 -0.50314 -0.49463 -0.47625 -0.47080 -0.46107 -0.45370 -0.45178 -0.44808 -0.43994 -0.43341 -0.42894 -0.42194 -0.40476 -0.39948 -0.39374 -0.38484 -0.37756 -0.37506 -0.37171 -0.36772 -0.36049 -0.34667 -0.32887 -0.31908 -0.31380 -0.30149 -0.29276 -0.26682 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1.31865 1.33908 1.35913 1.36419 1.36989 1.39194 1.41982 1.43506 1.44724 1.44833 1.48733 1.49708 1.50256 1.50991 1.51445 1.51671 1.52137 1.53215 1.54912 1.55130 1.55374 1.55947 1.56066 1.56367 1.56529 1.56727 1.57255 1.58152 1.58923 1.61212 1.61632 1.63508 1.64629 1.64905 1.65048 1.65488 1.66237 1.66936 1.67637 1.68395 1.71336 1.72213 1.73476 1.73599 1.75670 1.76638 1.77137 1.77210 1.78026 1.79040 1.79940 1.81377 1.82600 1.84106 1.84786 1.85003 1.86615 1.87211 1.89322 1.89777 1.90890 1.91513 1.91853 1.92292 1.92620 1.94231 1.94762 1.94954 1.96056 1.96621 1.97749 1.97886 1.98561 1.99153 2.00631 2.01449 2.01916 2.03494 2.04388 2.06828 2.07305 2.07627 2.08096 2.09470 2.14351 2.15475 2.17222 2.18797 2.20702 2.22349 2.23222 2.23472 2.26356 2.26697 2.28440 2.33738 2.34849 2.38692 2.38773 2.39869 2.40103 2.40136 2.41202 2.41664 2.44011 2.44640 2.45141 2.45641 2.47314 2.48823 2.49812 2.50593 2.53935 2.57983 2.60358 2.60925 2.61339 2.62487 2.63113 2.63466 2.65916 2.67067 2.68042 2.68467 2.68766 2.69510 2.69903 2.70116 2.70656 2.71474 2.73439 2.73596 2.74921 2.75354 2.76581 2.77676 2.78365 2.79092 2.79799 2.80401 2.81489 2.81691 2.82416 2.83140 2.84019 2.84231 2.86281 2.86951 2.88598 2.88980 2.89246 2.89772 2.91436 2.92157 2.93004 2.93741 2.95438 2.98982 3.00162 3.01195 3.04715 3.05517 3.07162 3.07416 3.08414 3.09547 3.11174 3.13633 3.15593 3.18872 3.19858 3.19963 3.24293 3.26672 3.32255 3.33874 3.35008 3.35925 3.36468 3.38159 3.39026 3.40364 3.42781 3.44870 3.48745 3.51011 3.53214 3.56938 3.57897 3.62515 3.63137 3.67271 3.67544 3.69205 3.78926 3.80098 3.80669 3.87041 3.87365 3.88694 3.89419 3.90798 3.90959 3.98836 4.02221 4.04615 4.05567 4.09085 4.10851 4.14485 4.15503 4.15757 4.17865 4.21884 4.25723 4.79508 4.81196 4.84528 4.85163 4.98302 5.03638 5.04861 5.05262 5.06495 5.08305 5.26777 5.27319 5.42322 5.44348 5.72606 5.78413 5.87706 5.92632 23.60518 23.62718 23.84336 23.85286 23.85361 23.94259 23.94738 23.95246 23.95300 23.96458 24.06236 24.07161 24.09284 24.09633 24.18884 24.19107 35.62036 35.63442 49.91513 49.93179 50.02435 50.02978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.070570 -0.094228 -0.255220 -0.301742 -0.391537 -0.319407 0.339302 -0.239203 -0.753280 0.638029 0.335039 -0.607608 0.080602 0.618860 -0.650455 0.045966 0.195205 -0.388013 -0.236945 -0.086942 0.067949 -0.469337 0.117245 0.164745 0.124322 0.131807 0.299493 0.300089 0.160365 0.102889 0.129671 0.127004 0.125557 0.161894 0.160887 0.144305 0.145571 0.147692 -0.00000 -1.2542 -0.9717 -1.7483 2.3609 -110.5210 -119.3107 -131.2688 -15.1903 3.3852 -1.6664 9.8458 1.0562 -10.9020 -15.1903 3.3852 -1.6664 1.1302 13.4821 -3.6862 16.0638 -93.1392 -38.0691 16.3925 -5.1541 15.1251 23.3285 -13102.4833 -2246.2065 -333.6680 -517.5588 133.4613 -40.0758 3.2850 4.7172 -13.7399 -2612.0026 -2488.1778 -454.8086 -122.3540 -21.6184 -46.5726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum desmedipham CONF9gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1120256 RMSD=5.474e-09 PG=C01 [X(C16H16N2O4)] 0 1.3231732451 1.5525123515 0.4243707302 0 -4.8905727789 -1.6178439216 0.2390635018 0 1.6226841951 -0.387094475 -0.7621978346 0 -5.2300272632 0.5658269613 -0.2899178479 0 -3.123809976 -0.2823201358 0.1477410217 0 3.3345203207 0.6371695028 0.3999017965 0 -2.2771251893 0.8310909213 -0.0094960886 0 -0.0280359182 1.6808373585 0.1030826211 0 -0.9175528218 0.6294074486 0.2633463686 0 -2.7272047302 2.0927438071 -0.4194537691 0 -0.4517534274 2.9394421154 -0.3060130408 0 -1.8072007482 3.128825766 -0.5587023662 0 4.4465065104 -0.2018363756 0.1746576355 0 4.3985290808 -1.3468467973 -0.6294951063 0 5.6506567245 0.1542726419 0.7983338596 0 2.0569867937 0.4923438368 -0.0612934492 0 -4.4862981769 -0.3438623789 0.0008648991 0 5.5503347591 -2.1141695858 -0.7941870281 0 6.7904723379 -0.6212722531 0.6226021339 0 6.7482006355 -1.7635502082 -0.1760093726 0 -6.3136992503 -1.8581700318 0.1222724547 0 -6.5460386723 -3.3241531086 0.423690901 0 -0.5524382423 -0.3404528527 0.5738170395 0 -3.774521585 2.250509454 -0.6232106626 0 0.2699812739 3.7385627833 -0.4146835306 0 -2.1589279627 4.1036801781 -0.8759116737 0 -2.6835569308 -1.1574267078 0.3900784713 0 3.4887522815 1.4513168682 0.9760512923 0 3.4760162139 -1.6259210527 -1.1146099721 0 5.6925620081 1.0414492255 1.4229248647 0 5.5027716086 -2.9988571699 -1.4192147857 0 7.7126458757 -0.3302335154 1.1125429675 0 7.635933239 -2.3692573873 -0.3137559062 0 -6.6333684162 -1.5906665117 -0.8877772148 0 -6.8390611195 -1.2058778784 0.8240376777 0 -6.2133757063 -3.5711363263 1.4343785537 0 -6.0062065594 -3.9571718917 -0.2840883756 0 -7.6125407218 -3.551214157 0.3461828931 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3232,1.5525,.4244;-4.8906,-1.6178,.2391;1.6227,-.3871,-.7622;-5.23,.5658,-.2899;-3.1238,-.2823,.1477;3.3345,.6372,.3999;-2.2771,.8311,-.0095;-.028,1.6808,.1031;-.9176,.6294,.2633;-2.7272,2.0927,-.4195;-.4518,2.9394,-.306;-1.8072,3.1288,-.5587;4.4465,-.2018,.1747;4.3985,-1.3468,-.6295;5.6507,.1543,.7983;2.057,.4923,-.0613;-4.4863,-.3439,.0009;5.5503,-2.1142,-.7942;6.7905,-.6213,.6226;6.7482,-1.7635,-.176;-6.3137,-1.8582,.1223;-6.546,-3.3242,.4237;-.5524,-.3405,.5738;-3.7745,2.2505,-.6232;.27,3.7386,-.4147;-2.1589,4.1037,-.8759;-2.6836,-1.1574,.3901;3.4888,1.4513,.9761;3.476,-1.6259,-1.1146;5.6926,1.0414,1.4229;5.5028,-2.9989,-1.4192;7.7126,-.3302,1.1125;7.6359,-2.3693,-.3138;-6.6334,-1.5907,-.8878;-6.8391,-1.2059,.824;-6.2134,-3.5711,1.4344;-6.0062,-3.9572,-.2841;-7.6125,-3.5512,.3462; 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 desmedipham CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1002 A 1002 1452 1134 79 79 1614.7626241557 38 38 38 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 -0.0316441106 0.000000 6.978262 0.000000 2.293409 6.703714 0.000000 6.665448 2.272327 6.934750 0.000000 4.818588 2.216622 4.834064 2.312369 0.000000 2.209970 8.530130 2.308674 8.592579 6.528329 0.000000 3.697410 3.590149 4.154401 2.978025 1.407580 5.629900 0.000000 1.394797 5.877419 2.783869 5.334643 3.666033 3.533289 2.406895 0.000000 2.428766 4.564605 2.921955 4.348285 2.390017 4.254272 1.401270 1.386517 0.000000 4.172463 4.345373 5.018825 2.934685 2.473850 6.287651 1.400859 2.779968 2.425368 0.000000 2.367995 6.385067 3.946801 5.335373 4.210170 4.487164 2.804469 1.389598 2.424335 2.430524 0.000000 3.640115 5.716160 4.916016 4.284501 3.724035 5.793494 2.408743 2.387479 2.777468 1.392574 1.391745 0.000000 3.591004 9.444060 2.980938 9.718047 7.570792 1.411091 6.805004 4.855009 5.428809 7.555144 5.838803 7.123200 0.000000 4.355999 9.333555 2.940076 9.822562 7.636943 2.475499 7.049267 5.412764 5.741383 7.915237 6.480907 7.651649 1.400004 0.000000 4.563117 10.703770 4.353493 10.942712 8.809379 2.399255 7.997525 5.921260 6.607068 8.685001 6.798247 8.143043 1.402057 2.420719 0.000000 1.377791 7.267165 1.205528 7.290970 5.242562 1.365931 4.347638 2.405589 2.995340 5.057474 3.513112 4.704296 2.499473 3.031220 3.710487 0.000000 6.125810 1.357647 6.156606 1.210464 1.371763 7.892202 2.502213 4.897546 3.708382 3.034490 5.210740 4.421566 8.935624 8.963453 10.180469 6.596793 0.000000 5.726983 10.503642 4.290717 11.119931 8.915362 3.729014 8.399966 6.806276 7.104869 9.292804 7.861448 9.037576 2.411248 1.393759 2.773449 4.419788 10.222529 0.000000 5.886934 11.729752 5.355235 12.113394 9.931434 3.684681 9.204903 7.215377 7.817091 9.951781 8.123475 9.454031 2.422964 2.795639 1.389795 4.910574 11.297304 2.402910 0.000000 6.386521 11.647084 5.339398 12.203152 9.987765 4.212878 9.392358 7.606516 8.042578 10.232965 8.600836 9.862895 2.803518 2.429042 2.414952 5.206698 11.325227 1.392825 1.394405 0.000000 8.369339 1.447994 8.119885 2.687007 3.557997 9.969551 4.852156 7.213495 5.943597 5.363407 7.587023 6.755915 10.887066 10.750741 12.151247 8.696378 2.376397 11.902132 13.171923 13.065648 0.000000 9.257773 2.384564 8.761317 4.168101 4.586997 10.645097 5.973050 8.224177 6.880131 6.681105 8.769573 8.066140 11.430089 11.171504 12.688545 9.424060 3.647389 12.217591 13.609102 13.398952 1.514576 0.000000 2.669002 4.534666 2.553090 4.842233 2.607081 4.011787 2.165021 2.140608 1.081818 3.411252 3.397344 3.859135 5.016771 5.193541 6.226841 2.811764 3.975367 6.500873 7.348440 7.475746 5.974905 6.696884 0.000000 5.250821 4.117432 6.008835 2.251163 2.726356 7.361257 2.152578 3.858521 3.402385 1.078554 3.408230 2.155447 8.616026 8.929713 9.759559 6.116648 2.761677 10.297213 11.018996 11.271218 4.887168 6.313016 4.304391 0.000000 2.567497 7.466579 4.355642 6.350741 5.291658 4.435492 3.886556 2.142692 3.396588 3.419337 1.082268 2.169610 5.772125 6.553811 6.578010 3.722393 6.281805 7.891808 7.912075 8.502796 8.657747 9.851038 4.276900 4.314602 0.000000 4.508239 6.437460 5.872017 4.721382 4.606068 6.619847 3.387401 3.371839 3.861281 2.138962 2.143520 1.083824 7.954429 8.530487 8.910136 5.610641 5.095687 9.904598 10.230468 10.688835 7.334995 8.724014 4.942959 2.471486 2.499128 0.000000 4.837234 2.259581 4.523811 3.149049 1.009139 6.279962 2.068586 3.897422 2.515474 3.349755 4.716972 4.476622 7.197039 7.157608 8.446677 5.039666 2.015751 8.373459 9.492037 9.468151 3.706844 4.428837 2.289732 3.719004 5.774231 5.436655 0.000000 2.237035 8.954105 3.143800 8.854597 6.886042 1.009243 5.882289 3.630779 4.538613 6.402889 4.402930 5.763386 2.071821 3.351894 2.527397 2.011384 8.232563 4.482919 3.914321 4.720870 10.381219 11.126870 4.438857 7.480073 4.186421 6.508540 6.726538 0.000000 4.135896 8.475394 2.256928 9.015491 6.852481 2.726783 6.352702 4.969488 5.127253 7.265787 6.076491 7.129448 2.152227 1.079004 3.399633 2.758653 8.141647 2.154961 3.874641 3.406920 9.870276 10.280659 4.553203 8.236412 6.288580 8.039770 6.357980 3.720271 0.000000 4.511081 10.976161 4.835225 11.066300 9.005935 2.601995 8.100123 5.905594 6.723691 8.682860 6.659145 8.033083 2.157912 3.404542 1.085796 3.965076 10.370658 3.859241 2.147223 3.396908 12.419734 13.032279 6.452183 9.760849 6.328950 8.735434 8.721307 2.285709 4.297327 0.000000 6.448474 10.615022 4.723140 11.365529 9.178934 4.607731 8.785363 7.403159 7.564118 9.729154 8.482864 9.577300 3.388134 2.138258 3.857670 5.089781 10.432983 1.084248 3.388230 2.150032 11.971062 12.193275 6.906870 10.689137 8.589762 10.461494 8.583728 5.440370 2.466876 4.943466 0.000000 6.696542 12.698899 6.372246 13.049238 10.879426 4.540012 10.119445 8.061115 8.724814 10.826279 8.908451 10.265750 3.400556 3.879635 2.141325 5.834467 12.249500 3.390227 1.084043 2.155207 14.144030 14.585889 8.282629 11.900760 8.618630 11.002796 10.454054 4.586265 4.958634 2.461420 4.291258 0.000000 7.468336 12.561194 6.347380 13.196523 10.969975 5.296231 10.421302 8.678332 9.082244 11.283406 9.674349 10.929853 3.886992 3.409663 3.397980 6.275121 12.294296 2.155367 2.155695 1.083478 13.965800 14.233200 8.482527 12.314077 9.569373 11.753903 10.414211 5.784419 4.301026 4.292513 2.483710 2.489544 0.000000 8.654933 2.075535 8.344265 2.641452 3.886009 10.294667 5.060943 7.437403 6.238939 5.389337 7.685877 6.758239 11.217007 11.037614 12.521384 8.974647 2.637066 12.195304 13.543281 13.401600 1.092679 2.175443 6.377853 4.795585 8.733885 7.241985 4.173922 10.732420 10.111991 12.813896 12.229118 14.539536 14.302051 0.000000 8.624994 2.075697 8.647987 2.639853 3.887599 10.347873 5.065104 7.432561 6.224701 5.416137 7.697947 6.783896 11.348737 11.332081 12.563587 9.099859 2.637457 12.527601 13.643552 13.635424 1.092687 2.175599 6.350842 4.840717 8.747594 7.279071 4.178383 10.665248 10.504076 12.745616 12.671535 14.580884 14.566176 1.766545 0.000000 9.169049 2.644605 8.738816 4.588533 4.692245 10.485337 6.079346 8.222774 6.860148 6.904319 8.866391 8.262944 11.250430 11.037190 12.451445 9.335299 3.931037 12.061266 13.358920 13.185719 2.160079 1.092316 6.574503 6.638768 9.944076 8.982138 4.401838 10.934642 10.206151 12.768220 12.072225 14.301787 14.010847 3.080757 2.521596 0.000000 9.196648 2.644009 8.436469 4.589118 4.690333 10.431922 6.075270 8.226517 6.872466 6.882707 8.855265 8.241264 11.116303 10.732736 12.407984 9.212107 3.930309 11.713689 13.255388 12.942123 2.159974 1.092283 6.600019 6.605356 9.931360 8.951488 4.396939 10.999725 9.799849 12.835938 11.604459 14.258758 13.734276 2.521531 3.080781 1.773435 0.000000 10.290827 3.340435 9.824945 4.799065 5.556415 11.721075 6.913593 9.217276 7.893499 7.503797 9.686633 8.896276 12.516724 12.250591 13.778515 10.488859 4.492187 13.290103 14.700604 14.480999 2.145582 1.093156 7.759243 7.023540 10.763546 9.478017 5.479692 12.192652 11.348866 14.116575 13.245118 15.678755 15.308445 2.514992 2.515396 1.772633 1.772668 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.375,1.5455,-.4737;4.8902,-1.5154,-.2007;-1.6426,-.3643,.7676;5.1936,.6877,.2659;3.1017,-.2071,-.1467;-3.3709,.5982,-.4225;2.2367,.8962,-.0208;-.0261,1.7052,-.1566;.8807,.6644,-.2873;2.6659,2.1762,.353;.3768,2.9817,.2164;1.7289,3.2005,.4631;-4.469,-.2523,-.1731;-4.4022,-1.3731,.6632;-5.6788,.0661,-.8062;-2.0912,.4876,.0422;4.465,-.242,.0014;-5.5412,-2.1543,.85;-6.8056,-.7229,-.6081;-6.7446,-1.8412,.2226;6.3171,-1.7288,-.0777;6.5736,-3.1987,-.3375;.5316,-.3197,-.57;3.7104,2.3569,.5518;-.358,3.7716,.3026;2.0645,4.1896,.7524;2.6759,-1.0959,-.3639;-3.5385,1.393,-1.0214;-3.4752,-1.623,1.1557;-5.7352,.9343,-1.4557;-5.4791,-3.02,1.4999;-7.7324,-.4611,-1.1058;-7.6222,-2.4573,.3778;6.6322,-1.4275,.9242;6.8317,-1.0881,-.7979;6.2452,-3.4798,-1.3406;6.0442,-3.8202,.3882;7.6437,-3.4059,-.254; 0.5735470 0.0916144 0.0806410 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= 1002 RedAO= T EigKep= 1.05D-06 NBF= 1002 NBsUse= 1001 1.00D-06 EigRej= 6.69D-07 NBFU= 1001 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= 1073 1073 1073 1073 1073 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.11704134773 -1030.18594026386 -0.068898916136 -1030.18594606731 -0.000005803444 -1030.18625917489 -0.000313107589 -1030.18628961382 -0.000030438928 -1030.18629706609 -0.000007452272 -1030.18629748053 -0.000000414431 -1030.18629751250 -0.000000031977 -1030.18629751623 -0.000000003728 -1030.18629751689 -0.000000000658 -1030.18629751699 -0.000000000103 -1030.18629752 11 1.025622511556e+03 -5.633486805088e+03 1.962947015970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412986314 LenY= 1411699224 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. PT19839.600S Sat Sep 7 02:03:05 2024 -19.18614 -19.17072 -19.11624 -19.10665 -14.37073 -14.36315 -10.34000 -10.32853 -10.24685 -10.23513 -10.23441 -10.23343 -10.18662 -10.18519 -10.18392 -10.18312 -10.18228 -10.17755 -10.17741 -10.17733 -10.17358 -10.17271 -1.12864 -1.11631 -1.04237 -1.02527 -0.96673 -0.95883 -0.86632 -0.85681 -0.78867 -0.77466 -0.75916 -0.75692 -0.74569 -0.67598 -0.67076 -0.63868 -0.62654 -0.62018 -0.60084 -0.57733 -0.56775 -0.55895 -0.54292 -0.51853 -0.50578 -0.50517 -0.50152 -0.49349 -0.47467 -0.46918 -0.45935 -0.45196 -0.45074 -0.44663 -0.43818 -0.43218 -0.42791 -0.42078 -0.40402 -0.39898 -0.39360 -0.38343 -0.37623 -0.37363 -0.37083 -0.36687 -0.35916 -0.34603 -0.32853 -0.31862 -0.31323 -0.30029 -0.29130 -0.26684 -0.25795 -0.23763 -0.23126 -0.03011 -0.02494 -0.02299 -0.01497 -0.00822 -0.00147 0.00806 0.01138 0.01612 0.02363 0.02892 0.03306 0.03413 0.03762 0.03870 0.04200 0.04296 0.04580 0.04938 0.05496 0.05864 0.06465 0.06854 0.07000 0.07423 0.07607 0.07932 0.08271 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0.51149 0.51341 0.51984 0.52549 0.53140 0.53383 0.53695 0.53770 0.54190 0.54452 0.55167 0.55482 0.55662 0.55883 0.56006 0.56215 0.56666 0.57361 0.57409 0.57666 0.57892 0.57993 0.58588 0.59010 0.59367 0.59564 0.59817 0.60318 0.60579 0.61127 0.61823 0.62060 0.62436 0.62685 0.62924 0.63583 0.63644 0.64092 0.64679 0.64835 0.65434 0.65741 0.65878 0.66524 0.66963 0.67301 0.67453 0.67920 0.68434 0.68807 0.69188 0.69368 0.69575 0.69829 0.70171 0.70404 0.71202 0.71362 0.71654 0.72217 0.72532 0.72820 0.73776 0.73984 0.74522 0.74719 0.75704 0.76777 0.77486 0.77850 0.78179 0.78569 0.78862 0.79029 0.80218 0.80866 0.81526 0.82363 0.82613 0.83287 0.83539 0.83641 0.84294 0.84665 0.85003 0.85414 0.85775 0.86758 0.87165 0.88656 0.89704 0.89797 0.91395 0.92062 0.92619 0.92803 0.93686 0.94173 0.94819 0.95042 0.96096 0.96569 0.97622 0.98568 0.98614 0.99491 1.00013 1.00588 1.00965 1.02112 1.02887 1.03753 1.04552 1.04867 1.05685 1.06279 1.06540 1.07114 1.07736 1.08283 1.09414 1.09770 1.09892 1.10662 1.10742 1.10918 1.11512 1.12090 1.12120 1.13092 1.13736 1.13886 1.14303 1.14780 1.15859 1.16000 1.16476 1.16771 1.16955 1.17327 1.18127 1.18499 1.19357 1.19651 1.19813 1.20346 1.21094 1.21622 1.21858 1.22029 1.22527 1.22870 1.23107 1.23329 1.23608 1.23856 1.24498 1.25156 1.25536 1.25810 1.26334 1.26366 1.26740 1.27024 1.27661 1.27914 1.28143 1.28758 1.29220 1.29652 1.30066 1.30760 1.31037 1.31734 1.32117 1.32436 1.32963 1.33229 1.33298 1.33659 1.34111 1.34277 1.35327 1.36178 1.36478 1.37177 1.37795 1.37821 1.38724 1.38912 1.39184 1.39613 1.40526 1.40570 1.41525 1.41710 1.42254 1.42821 1.43770 1.44244 1.44385 1.46058 1.46188 1.46621 1.47057 1.47322 1.47845 1.48072 1.48580 1.49089 1.49375 1.49491 1.50191 1.50400 1.51113 1.52143 1.52499 1.53099 1.54087 1.54758 1.55482 1.56240 1.56936 1.57127 1.57912 1.59084 1.60357 1.61300 1.61598 1.62515 1.63507 1.63579 1.64696 1.65872 1.66761 1.67198 1.68737 1.69493 1.70940 1.71454 1.71984 1.73861 1.74812 1.75693 1.76272 1.77170 1.79426 1.80368 1.82380 1.83338 1.84411 1.86001 1.86521 1.87529 1.88952 1.89142 1.90419 1.90584 1.91394 1.91650 1.92182 1.93903 1.94399 1.96117 1.97417 1.98408 1.99843 1.99961 2.00343 2.01065 2.01965 2.02313 2.03261 2.03754 2.04152 2.04820 2.05274 2.06033 2.07935 2.08516 2.11072 2.11881 2.12257 2.12892 2.13813 2.13887 2.15109 2.15634 2.16652 2.17678 2.19404 2.20545 2.21467 2.23595 2.27030 2.27377 2.28714 2.30531 2.33411 2.34973 2.36043 2.36975 2.37767 2.38166 2.40009 2.40316 2.42457 2.43121 2.43803 2.44270 2.44459 2.46090 2.46709 2.47190 2.48182 2.48847 2.49542 2.54505 2.54886 2.57491 2.60207 2.60506 2.61042 2.61899 2.63486 2.64981 2.66073 2.68820 2.70290 2.70908 2.73138 2.74316 2.75282 2.76024 2.76086 2.78048 2.78505 2.79311 2.79440 2.80026 2.80184 2.80746 2.81669 2.82183 2.83248 2.84449 2.85234 2.85936 2.86065 2.86383 2.86516 2.87080 2.87432 2.88611 2.88843 2.88939 2.89271 2.89444 2.90250 2.90782 2.91379 2.91792 2.93015 2.94197 2.95028 2.96656 2.97156 2.97433 2.98253 3.00091 3.00754 3.01145 3.01275 3.03346 3.04135 3.04182 3.05042 3.05415 3.05963 3.07071 3.07481 3.08001 3.09250 3.11079 3.11861 3.13012 3.13962 3.16382 3.17243 3.19238 3.19678 3.20253 3.20392 3.21606 3.22840 3.23973 3.24068 3.24426 3.25177 3.25919 3.26562 3.26810 3.27681 3.29051 3.29778 3.30366 3.31099 3.32131 3.32882 3.34352 3.34826 3.34952 3.35651 3.36444 3.37141 3.37717 3.38816 3.39102 3.39586 3.40148 3.41445 3.42759 3.43536 3.45325 3.46631 3.47942 3.48271 3.50345 3.51169 3.51389 3.51769 3.52422 3.54790 3.56002 3.57201 3.58004 3.58814 3.59739 3.60886 3.61464 3.61827 3.62070 3.62350 3.63558 3.63989 3.65154 3.65598 3.66496 3.67570 3.68387 3.68733 3.70373 3.70933 3.72569 3.73459 3.74314 3.74752 3.75553 3.76031 3.77869 3.78272 3.78455 3.79523 3.80163 3.80521 3.81247 3.82722 3.83165 3.85820 3.87321 3.87848 3.88720 3.89992 3.91375 3.92141 3.93921 3.94592 3.97261 3.97752 3.99425 4.01120 4.03508 4.04062 4.05462 4.06190 4.07692 4.08210 4.10855 4.12137 4.14057 4.14644 4.14940 4.15993 4.17593 4.17755 4.17999 4.19679 4.21734 4.24188 4.24819 4.25768 4.26359 4.27171 4.27434 4.29427 4.29983 4.30251 4.30568 4.31516 4.32277 4.32631 4.32781 4.34812 4.35003 4.35241 4.35400 4.36994 4.39278 4.40372 4.41701 4.43477 4.44240 4.45005 4.45921 4.46080 4.46563 4.46937 4.47727 4.48666 4.48811 4.50098 4.52372 4.54428 4.54718 4.54952 4.55494 4.56500 4.56914 4.58331 4.59539 4.59657 4.62936 4.63202 4.65088 4.65421 4.66310 4.67203 4.69222 4.69815 4.72947 4.74314 4.74989 4.75866 4.76521 4.79211 4.82519 4.84136 4.85237 4.87568 4.91166 4.92740 4.93510 4.97029 4.97625 5.02121 5.04402 5.04543 5.09113 5.11376 5.12267 5.13904 5.16665 5.17342 5.18441 5.21601 5.22065 5.22878 5.24791 5.27544 5.31132 5.32709 5.34645 5.35943 5.39094 5.39676 5.41197 5.42619 5.46534 5.49003 5.52427 5.54934 5.58052 5.58671 5.59172 5.61808 5.62072 5.62829 5.64614 5.69758 5.71238 5.73374 5.73715 5.75828 5.81411 5.86469 5.88862 5.90541 5.91443 5.94155 5.94670 5.96837 5.99263 6.00256 6.01532 6.02715 6.05215 6.07304 6.08397 6.09983 6.18030 6.20613 6.29646 6.35006 6.35959 6.36152 6.39330 6.41795 6.44128 6.60232 6.67315 6.70060 6.72274 6.81027 6.96415 7.01746 7.07452 7.07950 7.09176 7.11142 7.13229 7.13857 7.14135 7.14993 7.15823 7.17943 7.18067 7.22261 7.22607 7.23217 7.23458 7.28762 7.30087 7.31414 7.31648 7.32641 7.33077 7.34667 7.35143 7.36698 7.37101 7.37405 7.38983 7.41341 7.41877 7.43325 7.43529 7.44356 7.44760 7.47572 7.49269 7.49921 7.50335 7.54022 7.58466 7.60151 7.61762 7.62875 7.64217 7.65039 7.67356 7.70616 7.75850 7.85469 7.86013 7.87807 7.90229 7.92884 7.93359 7.94531 7.95615 7.96939 7.97444 7.98664 8.00617 8.01944 8.06970 8.08681 8.12376 8.17581 8.21546 8.23041 8.27647 8.27881 8.29107 8.30020 8.30764 8.31888 8.36204 8.44501 8.44654 8.47062 8.48656 8.56722 8.61729 8.71182 9.37967 9.38585 10.32836 10.33580 10.60515 10.61014 10.80922 10.81293 11.23962 11.25112 11.39005 11.40243 14.38782 14.40687 14.41000 14.42523 14.46122 14.46347 14.51080 14.51569 14.51692 14.57434 14.69314 14.69938 14.82664 14.85766 15.00548 15.00838 15.10386 15.14947 15.18494 15.21221 23.99646 24.11177 24.25057 24.49462 24.94519 24.96252 24.98821 25.00941 25.17901 25.18808 25.37096 25.38902 25.41185 25.42862 25.79789 25.80860 36.13500 36.13804 50.22969 50.23130 50.50843 50.51920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.704897 -0.569486 -0.678724 -0.711082 -0.926947 -0.905411 0.873658 0.415816 -0.481588 -0.372863 -0.113488 -0.003630 0.795021 -0.053679 -0.645168 1.095467 1.153288 -0.074566 -0.050585 -0.317920 0.155267 -0.415356 0.126276 0.179242 0.141438 0.133666 0.250091 0.255741 0.177277 0.120440 0.133007 0.132078 0.134252 0.158016 0.157660 0.143836 0.145112 0.148741 -0.00000 -1.2645 -0.9800 -1.7586 2.3774 -111.4701 -119.2468 -130.7447 -15.3300 3.2231 -1.6291 9.0171 1.2404 -10.2575 -15.3300 3.2231 -1.6291 1.7398 12.3533 -3.7091 16.8258 -90.8179 -37.3089 16.5309 -4.8760 14.2741 22.4387 -13177.9883 -2251.0423 -332.2532 -516.5518 124.4124 -45.0668 2.7369 4.6029 -13.5395 -2613.1971 -2483.3327 -454.1297 -116.7506 -20.6709 -46.0719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 ALCAMI 2024-09-07T00:00:00.000 0 Single Point desmedipham CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1862975 RMSD=7.476e-09 Dipole=0.5035416,-0.3574935,0.7024995 Quadrupole=6.3248298,1.3636007,-7.6884305,11.5490937,2.0542057,0.9996389 PG=C01 [X(C16H16N2O4)] 0 1.3231732451 1.5525123515 0.4243707302 0 -4.8905727789 -1.6178439216 0.2390635018 0 1.6226841951 -0.387094475 -0.7621978346 0 -5.2300272632 0.5658269613 -0.2899178479 0 -3.123809976 -0.2823201358 0.1477410217 0 3.3345203207 0.6371695028 0.3999017965 0 -2.2771251893 0.8310909213 -0.0094960886 0 -0.0280359182 1.6808373585 0.1030826211 0 -0.9175528218 0.6294074486 0.2633463686 0 -2.7272047302 2.0927438071 -0.4194537691 0 -0.4517534274 2.9394421154 -0.3060130408 0 -1.8072007482 3.128825766 -0.5587023662 0 4.4465065104 -0.2018363756 0.1746576355 0 4.3985290808 -1.3468467973 -0.6294951063 0 5.6506567245 0.1542726419 0.7983338596 0 2.0569867937 0.4923438368 -0.0612934492 0 -4.4862981769 -0.3438623789 0.0008648991 0 5.5503347591 -2.1141695858 -0.7941870281 0 6.7904723379 -0.6212722531 0.6226021339 0 6.7482006355 -1.7635502082 -0.1760093726 0 -6.3136992503 -1.8581700318 0.1222724547 0 -6.5460386723 -3.3241531086 0.423690901 0 -0.5524382423 -0.3404528527 0.5738170395 0 -3.774521585 2.250509454 -0.6232106626 0 0.2699812739 3.7385627833 -0.4146835306 0 -2.1589279627 4.1036801781 -0.8759116737 0 -2.6835569308 -1.1574267078 0.3900784713 0 3.4887522815 1.4513168682 0.9760512923 0 3.4760162139 -1.6259210527 -1.1146099721 0 5.6925620081 1.0414492255 1.4229248647 0 5.5027716086 -2.9988571699 -1.4192147857 0 7.7126458757 -0.3302335154 1.1125429675 0 7.635933239 -2.3692573873 -0.3137559062 0 -6.6333684162 -1.5906665117 -0.8877772148 0 -6.8390611195 -1.2058778784 0.8240376777 0 -6.2133757063 -3.5711363263 1.4343785537 0 -6.0062065594 -3.9571718917 -0.2840883756 0 -7.6125407218 -3.551214157 0.3461828931