Gaussian 16 GINC-HAMILTON30 VALENTIN Optimization Bendiocarb/ CONF5 gas EM64L-G16RevC.01 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 59 59 430 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H13NO4)] C1[X(C11H13NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 210.1219999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5718,1.086,-.1689;2.693,.3893,.3405;-1.6377,-.7502,-.7868;-2.0157,-.0174,1.3245;-3.5642,.2306,-.3249;1.9063,1.5552,.0682;.6286,-.2594,-.1875;1.9092,-.6879,.1122;1.908,2.4564,1.2825;2.4275,2.2283,-1.1868;-.3758,-1.1593,-.4472;2.2466,-2.0185,.1549;-.0624,-2.517,-.4043;1.2255,-2.9336,-.1158;-2.3776,-.1511,.1894;-4.5246,.9671,.4545;2.9211,2.7888,1.5068;1.2939,3.3376,1.1002;1.5106,1.9337,2.1516;2.4088,1.5417,-2.0335;1.817,3.0961,-1.4351;3.4535,2.5646,-1.04;3.2513,-2.3412,.3878;-.8408,-3.2399,-.6077;1.4456,-3.9918,-.0923;-3.7031,.1443,-1.316;-5.5185,.8096,.0404;-4.3211,2.0404,.4685;-4.5244,.6093,1.481; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509280/Gau-1186302.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509280/" chk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/gas/CONF5/opt-b3 #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 Bendiocarb/ CONF5 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4343 1.3467 1.4327 1.3516 1.3693 1.3636 1.1989 1.3484 1.4395 1.0045 1.5122 1.5165 1.3833 1.3734 1.3734 1.0895 1.0894 1.0893 1.0903 1.0897 1.0896 1.3941 1.3975 1.0807 1.384 1.0816 1.0811 1.0882 1.0925 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.8512 107.3426 116.9852 121.6939 118.2785 119.0708 106.0282 109.1945 109.158 109.3747 109.2559 113.5549 110.2133 128.7879 120.9983 109.0584 128.6459 122.2953 110.3744 110.3078 110.7485 108.1665 108.7525 108.4196 110.9301 110.4525 110.4343 108.3599 108.3701 108.2089 121.6714 120.3857 117.9008 116.6732 121.622 121.7048 120.5811 118.9008 120.5166 121.547 119.2026 119.249 124.2648 109.1954 126.5289 109.223 112.6639 110.0419 108.4957 108.1691 108.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -6.691 -124.433 110.893 3.9412 -176.3153 7.0613 124.683 -110.4574 -4.8262 175.4135 -69.5728 112.8361 -3.4073 177.728 -176.0723 5.0953 -7.3726 173.795 -156.1674 83.1901 -37.5653 35.2199 -85.4226 153.8219 177.4876 -63.0358 56.9958 61.8717 -178.6517 -58.6201 -60.4498 59.0268 179.0584 -57.9949 62.1747 -178.1654 57.535 177.7047 -62.6354 179.9222 -59.9081 59.7518 0.5578 -179.6637 -179.2089 0.5696 2.3886 -179.9628 -177.8923 -0.2437 179.4799 -0.4229 -0.2521 179.8451 177.3101 -2.2309 -0.3701 -179.9111 -0.3722 -179.9357 179.5305 -0.033 0.6925 -179.7442 -179.774 -0.2107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 446 A 430 A 680 446 1147.7861491108 29 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= 430 RedAO= T EigKep= 1.41D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 5.46D-07 NBFU= 429 Berny optimization. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00348 0.00548 0.00606 0.00806 0.01274 0.02184 0.02209 0.02219 0.02236 0.02272 0.02297 0.02309 0.02353 0.02372 0.02374 0.02561 0.04785 0.05874 0.05875 0.05929 0.05941 0.07432 0.07502 0.07910 0.08532 0.09162 0.14917 0.15351 0.15770 0.15907 0.15963 0.15998 0.16000 0.16002 0.16008 0.16026 0.16041 0.16085 0.16145 0.16685 0.19033 0.21888 0.22205 0.23514 0.23678 0.24608 0.24737 0.25440 0.25611 0.27232 0.30397 0.31044 0.33024 0.34567 0.34799 0.34854 0.34865 0.34877 0.34908 0.34986 0.35117 0.35568 0.35821 0.35890 0.36023 0.37048 0.39763 0.42538 0.43383 0.45340 0.46941 0.47788 0.48576 0.49137 0.51194 0.52369 0.53069 0.54342 0.64940 1.05312 -8.92362858e-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 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 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 2.75279 2.57659 2.75345 2.58924 2.62078 2.61742 2.28046 2.56133 2.74647 1.90392 2.87120 2.85557 2.62771 2.60751 2.60757 2.06288 2.06232 2.06220 2.06048 2.06246 2.06244 2.64304 2.65434 2.04463 2.63139 2.04592 2.04681 2.06187 2.06980 2.05872 1.84246 1.85280 2.04140 2.12042 2.04621 2.09461 1.83662 1.89876 1.90255 1.90627 1.90269 2.00912 1.92729 2.24797 2.10784 1.90438 2.24416 2.13443 1.91775 1.91629 1.91274 1.91200 1.90994 1.89494 1.91424 1.91550 1.91566 1.90789 1.90700 1.90344 2.12193 2.09662 2.06371 2.03830 2.11535 2.12953 2.10193 2.06538 2.11585 2.11978 2.08142 2.08188 2.17097 1.90143 2.21049 1.90948 1.95540 1.89904 1.90504 1.90202 1.89215 0.31912 -1.72186 2.35776 -0.21663 2.93943 -0.30878 1.72708 -2.34732 0.18478 -2.97942 -1.12769 2.06085 -0.11682 3.04972 -3.06640 0.10086 -0.14845 3.01880 -2.65578 1.51234 -0.57953 0.71556 -1.39951 2.79181 3.07049 -1.10867 0.97125 1.07450 -3.10466 -1.02475 -1.07211 1.03191 3.11183 -1.00424 1.09203 -3.09950 0.99188 3.08814 -1.10338 3.14040 -1.04652 1.04514 0.02093 -3.09976 -3.13378 0.02871 0.00452 3.10002 -3.12130 -0.02579 -3.12580 0.01757 -0.00948 3.13389 3.10140 -0.04788 0.00521 3.13911 -0.01144 -3.13740 3.12836 0.00240 0.01365 3.13960 -3.12002 0.00593 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00012 0.00010 -0.00006 0.00027 -0.00003 -0.00009 -0.00005 -0.00000 -0.00002 0.00002 -0.00002 0.00008 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00008 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00016 0.00012 0.00008 -0.00004 -0.00002 0.00003 0.00008 0.00004 -0.00009 -0.00001 -0.00001 0.00002 -0.00005 0.00005 0.00000 0.00002 0.00001 0.00007 -0.00005 -0.00002 -0.00004 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00006 0.00011 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00007 -0.00009 0.00001 0.00005 -0.00006 -0.00001 -0.00010 0.00011 0.00006 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00030 0.00024 0.00034 -0.00014 -0.00025 -0.00035 -0.00035 -0.00038 0.00027 0.00031 -0.00018 -0.00022 -0.00021 -0.00032 -0.00082 -0.00093 0.00101 0.00089 0.00129 0.00130 0.00130 -0.00058 -0.00057 -0.00058 -0.00005 -0.00009 -0.00009 -0.00003 -0.00008 -0.00007 -0.00009 -0.00013 -0.00012 -0.00003 -0.00000 -0.00004 -0.00004 -0.00001 -0.00005 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2.04630 2.09476 1.83667 1.89874 1.90254 1.90633 1.90271 2.00903 1.92729 2.24792 2.10788 1.90434 2.24418 2.13443 1.91773 1.91627 1.91274 1.91202 1.90995 1.89495 1.91423 1.91548 1.91562 1.90792 1.90701 1.90347 2.12193 2.09669 2.06364 2.03827 2.11537 2.12955 2.10196 2.06540 2.11580 2.11980 2.08144 2.08184 2.17092 1.90138 2.21058 1.90955 1.95537 1.89904 1.90502 1.90202 1.89213 0.31909 -1.72198 2.35777 -0.21656 2.93945 -0.30878 1.72711 -2.34735 0.18481 -2.97937 -1.12744 2.06108 -0.11731 3.04911 -3.06740 0.09973 -0.14744 3.01969 -2.65427 1.51383 -0.57799 0.71500 -1.40008 2.79128 3.07054 -1.10862 0.97131 1.07446 -3.10470 -1.02477 -1.07216 1.03186 3.11178 -1.00431 1.09196 -3.09956 0.99187 3.08814 -1.10338 3.14043 -1.04648 1.04518 0.02088 -3.09983 -3.13379 0.02869 0.00458 3.10011 -3.12129 -0.02576 -3.12581 0.01757 -0.00947 3.13391 3.10140 -0.04788 0.00518 3.13909 -0.01144 -3.13739 3.12835 0.00240 0.01366 3.13961 -3.12002 0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001486 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.463225e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4567 1.3635 1.4571 1.3702 1.3869 1.3851 1.2068 1.3554 1.4534 1.0075 1.5194 1.5111 1.3905 1.3798 1.3799 1.0916 1.0913 1.0913 1.0904 1.0914 1.0914 1.3986 1.4046 1.082 1.3925 1.0827 1.0831 1.0911 1.0953 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 105.5651 106.1575 116.9637 121.4911 117.2394 120.012 105.2304 108.7911 109.0082 109.2213 109.0158 115.114 110.4257 128.799 120.7702 109.1128 128.5808 122.2936 109.8788 109.7955 109.5917 109.5496 109.4316 108.5721 109.678 109.7503 109.759 109.3143 109.2631 109.0589 121.5778 120.1275 118.2418 116.786 121.2007 122.0133 120.4316 118.3376 121.2293 121.4547 119.2564 119.283 124.3873 108.9438 126.6516 109.4052 112.0359 108.8071 109.1507 108.9778 108.412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 18.2845 -98.6551 135.0895 -12.4118 168.417 -17.6919 98.9542 -134.4918 10.5872 -170.708 -64.612 118.0778 -6.6931 174.7363 -175.6916 5.7787 -8.5058 172.9644 -152.1647 86.6504 -33.2044 40.9987 -80.1862 159.9589 175.9264 -63.5218 55.6486 61.5641 -177.8841 -58.7137 -61.4275 59.1243 178.2947 -57.5387 62.5685 -177.5882 56.8304 176.9376 -63.2192 179.9315 -59.9613 59.8819 1.1992 -177.603 -179.5525 1.6452 0.2589 177.6182 -178.8372 -1.4779 -179.0952 1.0066 -0.543 179.5589 177.6973 -2.7435 0.2984 179.8576 -0.6555 -179.7597 179.2417 0.1376 0.7821 179.886 -178.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0248413727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 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6.485462 8.023886 2.642317 3.163093 3.801673 1.779107 1.777704 0.000000 4.410438 2.798677 5.302277 5.869157 7.357633 4.151870 3.407889 2.149776 4.800050 5.153659 3.915814 1.081973 3.427542 2.180577 6.078368 8.494406 4.976506 5.821110 4.465799 5.070875 6.119970 5.346181 0.000000 4.593675 5.187332 2.620763 4.033726 4.505290 5.582968 3.359160 3.836006 6.193217 6.753225 2.136780 3.424829 1.082654 2.162024 3.616446 5.814060 7.018694 6.714660 5.575078 6.584069 7.237128 7.543985 4.331045 0.000000 5.187557 4.606821 4.553247 5.554538 6.641856 5.594372 3.839952 3.357150 6.225527 6.753868 3.397911 2.152478 2.141854 1.083124 5.504228 7.897816 6.727087 7.065987 5.630539 6.569415 7.540112 7.250145 2.507685 2.483646 0.000000 4.473886 6.598051 2.309349 3.145984 1.007513 5.903694 4.474237 5.842564 6.344211 6.597911 3.686998 6.514125 4.637732 5.969933 2.025403 2.142940 7.433908 6.107962 6.099331 6.561780 6.365586 7.656605 7.594335 4.536941 6.767671 0.000000 6.057179 8.218133 4.295933 3.821174 2.087226 7.323226 6.244412 7.587891 7.311622 8.059657 5.574192 8.313849 6.495471 7.802095 3.296749 1.091096 8.370292 6.819379 6.982141 8.272825 7.624603 9.046183 9.372549 6.331666 8.570635 2.417967 0.000000 4.957703 7.177513 4.104752 3.265106 2.122837 6.081064 5.487209 6.809822 5.992049 6.669490 5.205263 7.768546 6.385895 7.555969 2.974278 1.095289 7.017425 5.348386 5.847166 6.994689 6.106307 7.613377 8.786594 6.521413 8.469272 2.664315 1.781639 0.000000 5.241561 7.213395 3.917980 2.545987 2.078469 6.331633 5.418874 6.649274 6.039199 7.259618 4.916934 7.394192 5.854854 7.018975 2.591888 1.089429 7.050640 5.569086 5.580694 7.658745 6.894421 8.147493 8.396009 5.857803 7.817637 2.973948 1.774954 1.772083 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5901,-.9772,.5463;2.7379,-.3611,-.06;-1.6686,.9318,.7269;-1.9386,-.2935,-1.1936;-3.5312,-.2638,.4523;1.8533,-1.513,.0574;.637,.3613,.2908;1.9275,.7437,-.0587;1.6296,-2.1142,-1.3199;2.4167,-2.4634,1.0883;-.3809,1.2905,.3571;2.2618,2.0565,-.3211;-.0732,2.6293,.0945;1.2282,3.0032,-.2307;-2.3467,.0678,-.1169;-4.4233,-1.2334,-.1612;2.5797,-2.4568,-1.7342;.9381,-2.9554,-1.2481;1.1952,-1.3626,-1.9811;2.5422,-1.9427,2.038;1.7354,-3.305,1.2253;3.3848,-2.8396,.7532;3.2735,2.3352,-.5847;-.8712,3.3593,.1438;1.4453,4.0449,-.4323;-3.6838,.0298,1.4039;-5.4524,-1.0114,.1253;-4.1812,-2.2597,.1353;-4.3329,-1.1578,-1.2443; 0.7724757 0.4205984 0.3045125 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 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= 430 RedAO= T EigKep= 1.66D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.48D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 -3.55726468e-01 -6.03002048e-01 8.55298694e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012287690 0.009125592 -0.002097099 0.014959738 0.000967686 0.004696493 -0.003799158 -0.002671980 -0.012471133 0.003520341 0.002149744 0.015077292 -0.004205993 0.000130064 -0.003928516 0.004636801 0.013899247 0.000062790 -0.001517090 -0.005902000 -0.001049555 -0.001843005 -0.007873734 -0.000930821 -0.000110145 0.003254288 0.004251473 0.002018107 0.002809847 -0.004608245 0.006697585 -0.004736470 0.001290490 0.004945741 -0.002329130 0.001116788 -0.003824966 -0.003743504 -0.001779207 0.001759973 -0.005312875 0.000664866 -0.005063044 0.002122869 -0.002769040 -0.006400189 0.003658806 0.003826598 0.002047001 -0.000647803 -0.000525974 -0.001587201 0.000623273 -0.001342695 -0.000665396 -0.002263708 -0.000361174 -0.000855404 -0.002329124 0.000548824 -0.001981911 0.000716266 0.000617369 0.001614304 -0.000436698 0.001430978 0.001110781 0.000432103 0.000283031 -0.001560438 0.000387841 -0.000222364 0.000339746 -0.001515569 -0.000010820 0.001493780 -0.001164846 -0.002509468 -0.002038245 -0.000344633 -0.001044831 0.001258708 0.002094887 0.000019054 0.001337270 -0.001100438 0.001764894 0.015077292 0.004364000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -782.906216071217 -782.906217014625 -0.000000943407 -782.906216995789 0.000000018836 -782.906217031876 -0.000000036087 -782.906217032848 -0.000000000973 -782.906217032990 -0.000000000142 -782.906217033036 -0.000000000046 -782.906217033049 -0.000000000012 -782.906217033 8 7.798568573572e+02 -4.121753783444e+03 1.413093770446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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) PT44297S 2023-10-13T19:22:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.047666 0.035704 -0.109242 -0.277679 -0.351578 -0.693005 0.824414 0.609344 -0.270027 -0.154940 -0.644925 -0.960486 0.267269 -0.153953 -0.004092 -0.233132 0.158299 0.157862 0.177040 0.162446 0.159085 0.160630 0.123050 0.117416 0.126427 0.270578 0.134492 0.152590 0.168747 -0.00000 -19.17456 -19.16435 -19.16304 -19.10116 -14.34922 -10.32453 -10.30122 -10.24000 -10.23514 -10.23383 -10.21207 -10.17865 -10.17814 -10.17571 -10.17534 -10.16892 -1.12922 -1.11700 -1.03664 -1.02947 -0.94098 -0.86682 -0.80518 -0.76581 -0.72872 -0.72045 -0.71420 -0.64323 -0.63168 -0.61337 -0.59706 -0.57380 -0.54255 -0.50440 -0.49911 -0.49088 -0.48530 -0.47540 -0.45864 -0.45510 -0.43483 -0.42588 -0.41994 -0.41581 -0.41481 -0.40639 -0.39675 -0.39371 -0.38234 -0.37822 -0.37435 -0.36361 -0.35727 -0.32479 -0.31715 -0.29191 -0.27133 -0.24354 -0.21487 -0.00919 -0.00335 -0.00147 0.00850 0.01472 0.02110 0.03253 0.03335 0.03611 0.03808 0.04011 0.04961 0.05569 0.05860 0.06162 0.06513 0.07053 0.07460 0.08378 0.08697 0.09648 0.09879 0.10333 0.10535 0.10978 0.11686 0.12039 0.12265 0.12979 0.13348 0.13577 0.13874 0.14246 0.14787 0.15776 0.16245 0.16586 0.16724 0.17416 0.17704 0.18108 0.18307 0.18933 0.19202 0.19875 0.20118 0.20147 0.20665 0.20799 0.21363 0.21465 0.21839 0.21975 0.22774 0.23512 0.23921 0.24267 0.24425 0.25007 0.25230 0.25546 0.26141 0.26577 0.27052 0.27253 0.28105 0.28214 0.28636 0.29144 0.29997 0.30556 0.31087 0.31464 0.32361 0.32558 0.33343 0.33900 0.34668 0.34953 0.35764 0.36696 0.37263 0.37707 0.38261 0.38479 0.39104 0.39797 0.40650 0.42046 0.42332 0.43771 0.44460 0.45515 0.46552 0.46967 0.47372 0.48868 0.49615 0.50070 0.51495 0.51908 0.53251 0.54735 0.55173 0.55515 0.55798 0.57123 0.57305 0.59714 0.60802 0.61562 0.62101 0.62515 0.62682 0.63066 0.63419 0.64166 0.65398 0.66174 0.67070 0.67684 0.68059 0.68785 0.69180 0.70336 0.70967 0.71837 0.72332 0.73271 0.73806 0.74608 0.76288 0.76686 0.77947 0.79339 0.80703 0.82056 0.83405 0.84244 0.85602 0.85852 0.87653 0.89328 0.89392 0.91191 0.91682 0.93098 0.94252 0.96222 0.98385 0.99291 1.00259 1.01030 1.02045 1.03533 1.04682 1.06207 1.08711 1.09105 1.09839 1.13051 1.13548 1.15530 1.16300 1.17155 1.17971 1.19422 1.21984 1.23624 1.23920 1.25726 1.26837 1.28082 1.28973 1.29785 1.31663 1.33976 1.34899 1.37760 1.38568 1.41981 1.42745 1.44845 1.45363 1.46108 1.47040 1.47960 1.49073 1.50578 1.51388 1.51557 1.52286 1.54089 1.54751 1.55084 1.55769 1.56434 1.58087 1.60628 1.61671 1.61787 1.63416 1.64132 1.64593 1.65444 1.67617 1.68027 1.69732 1.71362 1.72050 1.72996 1.74594 1.75585 1.76582 1.77001 1.78876 1.80623 1.81860 1.82436 1.84201 1.85736 1.86918 1.87443 1.89330 1.91593 1.92257 1.92686 1.94385 1.95454 1.96209 1.96724 1.98190 1.98825 2.01200 2.01496 2.03305 2.06348 2.06988 2.08014 2.09951 2.13450 2.17776 2.20244 2.20624 2.21145 2.23893 2.24835 2.29895 2.30865 2.32060 2.33474 2.34319 2.37059 2.40040 2.42499 2.42763 2.44065 2.49111 2.49853 2.51153 2.52580 2.53275 2.54334 2.54478 2.55339 2.55906 2.56707 2.61640 2.63211 2.64480 2.66192 2.68228 2.68444 2.70088 2.70759 2.71439 2.72719 2.73536 2.74258 2.76143 2.76671 2.78419 2.79083 2.79590 2.86008 2.88296 2.89264 2.89452 2.90717 2.92364 2.93029 2.94157 2.97393 2.99365 3.01754 3.03939 3.06864 3.08851 3.09500 3.10505 3.11740 3.12212 3.14473 3.15325 3.18975 3.20658 3.25143 3.27681 3.32152 3.35846 3.38702 3.40151 3.41503 3.44319 3.47871 3.52533 3.55651 3.59979 3.63767 3.66082 3.70265 3.74984 3.77670 3.79113 3.81503 3.82137 3.84759 3.85210 3.86618 3.94933 4.03064 4.07599 4.07964 4.12392 4.19356 4.20386 4.21555 4.25979 4.29022 4.80523 4.84818 4.90313 5.09544 5.11212 5.12570 5.15391 5.22970 5.38153 5.43724 5.49140 5.64111 5.77733 5.86719 5.94105 23.58685 23.70551 23.85611 23.91737 23.92717 23.94278 23.95881 23.97628 24.07966 24.09296 24.18908 35.59824 49.93348 49.97616 50.01370 50.03539 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.034983 0.014824 -0.132073 -0.273962 -0.336680 -0.616034 1.003727 0.621366 -0.194023 -0.291403 -0.730214 -0.906872 0.126830 -0.159359 -0.026559 -0.233580 0.160354 0.160635 0.179558 0.171157 0.159341 0.159545 0.125682 0.121243 0.129066 0.270231 0.138136 0.153227 0.170852 -0.00000 -5.43308350e-01 -5.61757892e-01 5.58854795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3810 -1.4278 1.4205 2.4420 -79.0975 -84.7054 -97.1632 0.4624 -6.0453 -1.5258 7.8912 2.2833 -10.1745 0.4624 -6.0453 -1.5258 -88.9335 -6.5383 9.0023 8.4655 -21.5452 14.2127 -4.5698 -10.5292 -4.8344 -2.5545 -2647.2442 -1550.7883 -369.5614 67.5611 -63.1781 -13.6409 -19.5491 -14.8090 2.8576 -711.6553 -536.1927 -357.4924 -8.8998 -9.1661 -13.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -782.906217 6.524E-9 1.625E-5 6.2892683,1.7481436,-8.0374119,-0.4733976,3.800557,-0.7709618 C01 [X(C11H13N1O4)] -0.5761858 0.5723938 -0.5132736 -0.000008639 0.000018628 -0.000002453 -0.000016908 0.000019462 0.000005509 0.000007052 -0.000017892 0.000021122 0.000011471 0.000002561 0.000015160 0.000008937 0.000041926 -0.000024442 0.000017710 -0.000049988 -0.000021467 0.000006988 -0.000032699 0.000014066 -0.000007182 -0.000010078 0.000001346 -0.000005970 0.000026683 0.000046848 0.000010581 0.000034965 -0.000022694 -0.000020240 0.000053327 -0.000013814 0.000017115 0.000023472 -0.000002083 0.000027477 -0.000020759 0.000002872 -0.000029633 0.000000702 -0.000006158 -0.000011529 -0.000020884 -0.000019542 -0.000013010 -0.000010190 0.000011987 0.000000217 -0.000006319 -0.000006382 -0.000000224 -0.000005644 -0.000007189 0.000002654 -0.000005691 -0.000007573 -0.000002579 -0.000005983 0.000004513 -0.000003985 -0.000009486 0.000004268 -0.000002653 -0.000009218 0.000004607 -0.000003189 -0.000002033 -0.000000914 -0.000001845 0.000002408 -0.000000358 0.000001165 0.000001595 -0.000000373 0.000005458 -0.000014369 0.000005556 0.000002884 -0.000002180 0.000000396 0.000000460 -0.000002771 -0.000001745 0.000007418 0.000000456 -0.000001063 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,1.004,-.5644;2.7569,.3946,-.0851;-1.67,-.9247,-.6929;-1.8562,.2374,1.2763;-3.5286,.24,-.2887;1.856,1.5391,-.1221;.6486,-.3412,-.3538;1.9587,-.719,-.0809;1.6953,2.0948,1.2828;2.3576,2.5275,-1.1492;-.362,-1.2796,-.3988;2.319,-2.0353,.1231;-.0279,-2.6222,-.194;1.2917,-2.9908,.0543;-2.3139,-.0953,.2104;-4.3987,1.1797,.3985;2.6614,2.4354,1.6601;.9925,2.9297,1.2719;1.302,1.3181,1.9408;2.4408,2.0379,-2.1199;1.6618,3.3649,-1.2258;3.3374,2.9045,-.8509;3.3453,-2.3103,.3274;-.82,-3.3596,-.2267;1.5292,-4.0357,.2121;-3.7256,-.0258,-1.2403;-5.4385,.9546,.1565;-4.1821,2.2174,.1228;-4.2536,1.0716,1.4728; Gaussian 16 GINC-HAMILTON30 VALENTIN Optimization Bendiocarb/ CONF5 gas EM64L-G16RevC.01 81 C1[X(C11H13NO4)] 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,1.004,-.5644;2.7569,.3946,-.0851;-1.67,-.9247,-.6929;-1.8562,.2374,1.2763;-3.5286,.24,-.2887;1.856,1.5391,-.1221;.6486,-.3412,-.3538;1.9587,-.719,-.0809;1.6953,2.0948,1.2828;2.3576,2.5275,-1.1492;-.362,-1.2796,-.3988;2.319,-2.0353,.1231;-.0279,-2.6222,-.194;1.2917,-2.9908,.0543;-2.3139,-.0953,.2104;-4.3987,1.1797,.3985;2.6614,2.4354,1.6601;.9925,2.9297,1.2719;1.302,1.3181,1.9408;2.4408,2.0379,-2.1199;1.6618,3.3649,-1.2258;3.3374,2.9045,-.8509;3.3453,-2.3103,.3274;-.82,-3.3596,-.2267;1.5292,-4.0357,.2121;-3.7256,-.0258,-1.2403;-5.4385,.9546,.1565;-4.1821,2.2174,.1228;-4.2536,1.0716,1.4728; Optimization Bendiocarb/ CONF5 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/gas/CONF5/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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4567 1.3635 1.4571 1.3702 1.3869 1.3851 1.2068 1.3554 1.4534 1.0075 1.5194 1.5111 1.3905 1.3798 1.3799 1.0916 1.0913 1.0913 1.0904 1.0914 1.0914 1.3986 1.4046 1.082 1.3925 1.0827 1.0831 1.0911 1.0953 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 105.5651 106.1575 116.9637 121.4911 117.2394 120.012 105.2304 108.7911 109.0082 109.2213 109.0158 115.114 110.4257 128.799 120.7702 109.1128 128.5808 122.2936 109.8788 109.7955 109.5917 109.5496 109.4316 108.5721 109.678 109.7503 109.759 109.3143 109.2631 109.0589 121.5778 120.1275 118.2418 116.786 121.2007 122.0133 120.4316 118.3376 121.2293 121.4547 119.2564 119.283 124.3873 108.9438 126.6516 109.4052 112.0359 108.8071 109.1507 108.9778 108.412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 18.2845 -98.6551 135.0895 -12.4118 168.417 -17.6919 98.9542 -134.4918 10.5872 -170.708 -64.612 118.0778 -6.6931 174.7363 -175.6916 5.7787 -8.5058 172.9644 -152.1647 86.6504 -33.2044 40.9987 -80.1862 159.9589 175.9264 -63.5218 55.6486 61.5641 -177.8841 -58.7137 -61.4275 59.1243 178.2947 -57.5387 62.5685 -177.5882 56.8304 176.9376 -63.2192 179.9315 -59.9613 59.8819 1.1992 -177.603 -179.5525 1.6452 0.2589 177.6182 -178.8372 -1.4779 -179.0952 1.0066 -0.543 179.5589 177.6973 -2.7435 0.2984 179.8576 -0.6555 -179.7597 179.2417 0.1376 0.7821 179.886 -178.7642 0.3397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00210 0.00234 0.00305 0.00451 0.00541 0.01288 0.01498 0.01661 0.01732 0.01758 0.02041 0.02243 0.02286 0.02458 0.02960 0.03120 0.03840 0.04271 0.04331 0.04427 0.04523 0.06102 0.06178 0.07916 0.08330 0.09640 0.10485 0.10929 0.10966 0.11608 0.12027 0.12525 0.12831 0.13019 0.13738 0.14727 0.15147 0.16093 0.16223 0.17228 0.17361 0.18126 0.18857 0.19366 0.19435 0.19686 0.20464 0.20918 0.23742 0.24650 0.25461 0.27974 0.28774 0.29833 0.32422 0.32786 0.33816 0.33845 0.33891 0.33956 0.34107 0.34444 0.34526 0.34646 0.34658 0.35541 0.36146 0.36284 0.36898 0.37298 0.37814 0.41161 0.42315 0.45346 0.45456 0.47437 0.47684 0.50703 0.51554 0.85405 Angle between quadratic step and forces= 78.82 degrees. 1 2 3 0.00298390 0.00001562 0.00000000 0.00001486 0.00000082 0.00000082 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 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 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 2.75279 2.57659 2.75345 2.58924 2.62078 2.61742 2.28046 2.56133 2.74647 1.90392 2.87120 2.85557 2.62771 2.60751 2.60757 2.06288 2.06232 2.06220 2.06048 2.06246 2.06244 2.64304 2.65434 2.04463 2.63139 2.04592 2.04681 2.06187 2.06980 2.05872 1.84246 1.85280 2.04140 2.12042 2.04621 2.09461 1.83662 1.89876 1.90255 1.90627 1.90269 2.00912 1.92729 2.24797 2.10784 1.90438 2.24416 2.13443 1.91775 1.91629 1.91274 1.91200 1.90994 1.89494 1.91424 1.91550 1.91566 1.90789 1.90700 1.90344 2.12193 2.09662 2.06371 2.03830 2.11535 2.12953 2.10193 2.06538 2.11585 2.11978 2.08142 2.08188 2.17097 1.90143 2.21049 1.90948 1.95540 1.89904 1.90504 1.90202 1.89215 0.31912 -1.72186 2.35776 -0.21663 2.93943 -0.30878 1.72708 -2.34732 0.18478 -2.97942 -1.12769 2.06085 -0.11682 3.04972 -3.06640 0.10086 -0.14845 3.01880 -2.65578 1.51234 -0.57953 0.71556 -1.39951 2.79181 3.07049 -1.10867 0.97125 1.07450 -3.10466 -1.02475 -1.07211 1.03191 3.11183 -1.00424 1.09203 -3.09950 0.99188 3.08814 -1.10338 3.14040 -1.04652 1.04514 0.02093 -3.09976 -3.13378 0.02871 0.00452 3.10002 -3.12130 -0.02579 -3.12580 0.01757 -0.00948 3.13389 3.10140 -0.04788 0.00521 3.13911 -0.01144 -3.13740 3.12836 0.00240 0.01365 3.13960 -3.12002 0.00593 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00015 0.00000 -0.00011 0.00004 0.00004 -0.00010 -0.00012 -0.00002 0.00013 0.00008 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00007 0.00005 -0.00001 -0.00007 0.00000 -0.00000 0.00008 -0.00002 -0.00005 -0.00002 0.00005 0.00006 0.00077 0.00009 0.00036 0.00006 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00006 -0.00005 -0.00012 0.00012 0.00004 0.00007 -0.00009 -0.00007 -0.00006 0.00005 0.00004 0.00013 0.00016 -0.00009 -0.00007 -0.00005 0.00006 -0.00001 0.00003 -0.00006 0.00002 0.00002 -0.00003 0.00001 -0.00013 -0.00015 0.00028 0.00056 -0.00020 -0.00049 -0.00004 0.00007 0.00008 -0.00016 -0.00017 -0.00011 0.00009 0.00024 0.00019 0.00017 0.00018 -0.00015 -0.00026 0.00131 0.00139 -0.00158 -0.00176 -0.00306 -0.00324 0.00307 0.00290 0.01296 0.01275 0.01309 0.00669 0.00648 0.00682 0.00012 0.00020 0.00018 0.00007 0.00015 0.00014 0.00004 0.00012 0.00010 -0.00007 -0.00011 -0.00003 -0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00005 0.00005 0.00015 -0.00009 0.00001 -0.00008 -0.00016 0.00009 0.00001 0.00010 0.00008 -0.00002 -0.00004 -0.00010 -0.00010 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00004 -0.00015 0.00000 -0.00011 0.00004 0.00004 -0.00010 -0.00012 -0.00002 0.00013 0.00008 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00007 0.00005 -0.00001 -0.00007 0.00000 -0.00000 0.00008 -0.00002 -0.00005 -0.00002 0.00005 0.00006 0.00076 0.00008 0.00035 0.00006 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00006 -0.00005 -0.00012 0.00012 0.00004 0.00007 -0.00009 -0.00007 -0.00006 0.00005 0.00004 0.00013 0.00016 -0.00009 -0.00007 -0.00005 0.00006 -0.00001 0.00003 -0.00006 0.00002 0.00002 -0.00003 0.00001 -0.00013 -0.00015 0.00028 0.00056 -0.00020 -0.00049 -0.00004 0.00007 0.00008 -0.00016 -0.00017 -0.00011 0.00009 0.00024 0.00019 0.00017 0.00018 -0.00015 -0.00026 0.00131 0.00139 -0.00158 -0.00176 -0.00306 -0.00324 0.00307 0.00290 0.01297 0.01275 0.01309 0.00669 0.00648 0.00682 0.00012 0.00020 0.00018 0.00007 0.00015 0.00014 0.00004 0.00012 0.00010 -0.00007 -0.00011 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-1.12639 2.06224 -0.11839 3.04796 -3.06946 0.09762 -0.14538 3.02169 -2.64281 1.52509 -0.56643 0.72226 -1.39303 2.79863 3.07061 -1.10847 0.97143 1.07457 -3.10451 -1.02461 -1.07208 1.03203 3.11193 -1.00431 1.09192 -3.09953 0.99187 3.08810 -1.10335 3.14041 -1.04655 1.04518 0.02098 -3.09960 -3.13387 0.02873 0.00444 3.09986 -3.12120 -0.02578 -3.12570 0.01765 -0.00950 3.13385 3.10131 -0.04798 0.00519 3.13908 -0.01143 -3.13738 3.12839 0.00244 0.01366 3.13961 -3.12001 0.00594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.016362 0.002984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.142763e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1145.9223221164 29 29 29 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 -0.0253835094 0.000000 2.315217 0.000000 2.962804 4.659168 0.000000 3.144623 4.812417 2.294074 0.000000 4.183635 6.290778 2.230351 2.290455 0.000000 1.456714 1.457063 4.339263 4.175022 5.541662 0.000000 1.363474 2.249130 2.414850 3.044040 4.217987 2.246553 0.000000 2.261849 1.370167 3.685676 4.160544 5.574370 2.260865 1.390525 0.000000 2.420000 2.426765 4.934183 4.007895 5.761882 1.519374 3.115787 3.137970 0.000000 2.416475 2.416871 5.324249 5.374381 6.373442 1.511102 3.432561 3.440996 2.557499 0.000000 2.474006 3.553708 1.386859 2.709263 3.514139 3.597390 1.379835 2.408464 4.294985 4.738460 0.000000 3.570712 2.477797 4.220353 4.891578 6.288207 3.612629 2.426479 1.379868 4.334980 4.737039 2.833914 0.000000 3.694655 4.107136 2.413863 3.698898 4.522856 4.568520 2.384647 2.753478 5.234612 5.755247 1.398634 2.439915 0.000000 4.105334 3.691459 3.687622 4.671592 5.813031 4.568316 2.756911 2.371479 5.247420 5.747680 2.422408 1.404619 1.392470 0.000000 3.186919 5.102981 1.385081 1.206768 1.355397 4.491071 3.025742 4.327664 4.692526 5.527187 2.363008 5.023452 3.431431 4.626957 0.000000 5.069488 7.214810 3.614624 2.850045 1.453371 6.286625 5.324882 6.652165 6.225425 7.061105 4.793665 7.452503 5.823182 7.063447 2.451000 0.000000 3.368776 2.686967 5.965543 5.038575 6.850816 2.151301 3.976978 3.670869 1.091628 2.827180 5.213537 4.739941 6.020792 5.822206 5.767052 7.280990 0.000000 2.693440 3.373647 5.079990 3.919721 5.487365 2.150025 3.668779 4.009594 1.091332 2.808377 4.726989 5.266009 5.832200 6.051804 4.605398 5.735056 1.783241 0.000000 2.627273 2.659685 4.560594 3.403484 5.428415 2.147395 2.906059 2.944185 1.091271 3.482112 3.871751 3.947615 4.674637 4.703748 4.250438 5.907244 1.781894 1.772145 0.000000 2.639767 2.634544 5.264262 5.765472 6.497715 2.140550 3.462788 3.462741 3.483929 1.090361 4.671545 4.651520 5.614301 5.597746 5.708557 7.338795 3.807222 3.794380 4.278343 0.000000 2.681713 3.365001 5.457619 5.330870 6.130548 2.142244 3.939742 4.251732 2.812014 1.091405 5.133279 5.604765 6.305962 6.493823 5.462687 6.644002 3.192381 2.622174 3.787613 1.779678 0.000000 3.364893 2.687517 6.305680 6.213835 7.386323 2.142348 4.243882 3.952625 2.811542 1.091396 5.603190 5.136809 6.503922 6.305359 6.485462 8.023886 2.642317 3.163093 3.801673 1.779107 1.777704 0.000000 4.410438 2.798677 5.302277 5.869157 7.357633 4.151870 3.407889 2.149776 4.800050 5.153659 3.915814 1.081973 3.427542 2.180577 6.078368 8.494406 4.976506 5.821110 4.465799 5.070875 6.119970 5.346181 0.000000 4.593675 5.187332 2.620763 4.033726 4.505290 5.582968 3.359160 3.836006 6.193217 6.753225 2.136780 3.424829 1.082654 2.162024 3.616446 5.814060 7.018694 6.714660 5.575078 6.584069 7.237128 7.543985 4.331045 0.000000 5.187557 4.606821 4.553247 5.554538 6.641856 5.594372 3.839952 3.357150 6.225527 6.753868 3.397911 2.152478 2.141854 1.083124 5.504228 7.897816 6.727087 7.065987 5.630539 6.569415 7.540112 7.250145 2.507685 2.483646 0.000000 4.473886 6.598051 2.309349 3.145984 1.007513 5.903694 4.474237 5.842564 6.344211 6.597911 3.686998 6.514125 4.637732 5.969933 2.025403 2.142940 7.433908 6.107962 6.099331 6.561780 6.365586 7.656605 7.594335 4.536941 6.767671 0.000000 6.057179 8.218133 4.295933 3.821174 2.087226 7.323226 6.244412 7.587891 7.311622 8.059657 5.574192 8.313849 6.495471 7.802095 3.296749 1.091096 8.370292 6.819379 6.982141 8.272825 7.624603 9.046183 9.372549 6.331666 8.570635 2.417967 0.000000 4.957703 7.177513 4.104752 3.265106 2.122837 6.081064 5.487209 6.809822 5.992049 6.669490 5.205263 7.768546 6.385895 7.555969 2.974278 1.095289 7.017425 5.348386 5.847166 6.994689 6.106307 7.613377 8.786594 6.521413 8.469272 2.664315 1.781639 0.000000 5.241561 7.213395 3.917980 2.545987 2.078469 6.331633 5.418874 6.649274 6.039199 7.259618 4.916934 7.394192 5.854854 7.018975 2.591888 1.089429 7.050640 5.569086 5.580694 7.658745 6.894421 8.147493 8.396009 5.857803 7.817637 2.973948 1.774954 1.772083 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5901,-.9772,.5463;2.7379,-.3611,-.06;-1.6686,.9318,.7269;-1.9386,-.2935,-1.1936;-3.5312,-.2638,.4523;1.8533,-1.513,.0574;.637,.3613,.2908;1.9275,.7437,-.0587;1.6296,-2.1142,-1.3199;2.4167,-2.4634,1.0883;-.3809,1.2905,.3571;2.2618,2.0565,-.3211;-.0732,2.6293,.0945;1.2282,3.0032,-.2307;-2.3467,.0678,-.1169;-4.4233,-1.2334,-.1612;2.5797,-2.4568,-1.7342;.9381,-2.9554,-1.2481;1.1952,-1.3626,-1.9811;2.5422,-1.9427,2.038;1.7354,-3.305,1.2253;3.3848,-2.8396,.7532;3.2735,2.3352,-.5847;-.8712,3.3593,.1438;1.4453,4.0449,-.4323;-3.6838,.0298,1.4039;-5.4524,-1.0114,.1253;-4.1812,-2.2597,.1353;-4.3329,-1.1578,-1.2443; 0.7724757 0.4205984 0.3045125 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= 430 RedAO= T EigKep= 1.66D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.48D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.906217032962 -782.906217033 1 7.798568567379e+02 -4.121753785636e+03 1.413093773258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 840000000 NMat= 87 IRICut= 217 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.98% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.43D-14 1.11D-09 XBig12= 1.65D+02 6.83D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.43D-14 1.11D-09 XBig12= 5.11D+01 1.77D+00. 87 vectors produced by pass 2 Test12= 2.43D-14 1.11D-09 XBig12= 3.38D-01 6.34D-02. 87 vectors produced by pass 3 Test12= 2.43D-14 1.11D-09 XBig12= 1.65D-03 5.37D-03. 87 vectors produced by pass 4 Test12= 2.43D-14 1.11D-09 XBig12= 5.40D-06 2.46D-04. 79 vectors produced by pass 5 Test12= 2.43D-14 1.11D-09 XBig12= 6.80D-09 6.99D-06. 31 vectors produced by pass 6 Test12= 2.43D-14 1.11D-09 XBig12= 8.41D-12 2.89D-07. 3 vectors produced by pass 7 Test12= 2.43D-14 1.11D-09 XBig12= 1.02D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 548 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.690 3.022 170.983 -8.612 -1.730 107.886 241.734 -0.542 245.885 -23.808 -3.993 168.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24660.300S 2023-10-13T19:40:05.000 -19.17456 -19.16435 -19.16304 -19.10116 -14.34922 -10.32453 -10.30122 -10.24000 -10.23514 -10.23383 -10.21207 -10.17865 -10.17814 -10.17571 -10.17534 -10.16892 -1.12922 -1.11700 -1.03664 -1.02947 -0.94098 -0.86682 -0.80518 -0.76581 -0.72872 -0.72045 -0.71420 -0.64323 -0.63168 -0.61337 -0.59706 -0.57380 -0.54255 -0.50440 -0.49911 -0.49088 -0.48530 -0.47540 -0.45864 -0.45510 -0.43483 -0.42588 -0.41994 -0.41581 -0.41481 -0.40639 -0.39675 -0.39371 -0.38234 -0.37822 -0.37435 -0.36361 -0.35727 -0.32479 -0.31715 -0.29191 -0.27133 -0.24354 -0.21487 -0.00919 -0.00335 -0.00147 0.00850 0.01472 0.02110 0.03253 0.03335 0.03611 0.03808 0.04011 0.04961 0.05569 0.05860 0.06162 0.06513 0.07053 0.07460 0.08378 0.08697 0.09648 0.09879 0.10333 0.10535 0.10978 0.11686 0.12039 0.12265 0.12979 0.13348 0.13577 0.13874 0.14246 0.14787 0.15776 0.16245 0.16586 0.16724 0.17416 0.17704 0.18108 0.18307 0.18933 0.19202 0.19875 0.20118 0.20147 0.20665 0.20799 0.21363 0.21465 0.21839 0.21975 0.22774 0.23512 0.23921 0.24267 0.24425 0.25007 0.25230 0.25546 0.26141 0.26577 0.27052 0.27253 0.28105 0.28214 0.28636 0.29144 0.29997 0.30556 0.31087 0.31464 0.32361 0.32558 0.33343 0.33900 0.34668 0.34953 0.35764 0.36696 0.37263 0.37707 0.38261 0.38479 0.39104 0.39797 0.40650 0.42046 0.42332 0.43771 0.44460 0.45515 0.46552 0.46967 0.47372 0.48868 0.49615 0.50070 0.51495 0.51908 0.53251 0.54735 0.55173 0.55515 0.55798 0.57123 0.57305 0.59714 0.60802 0.61562 0.62101 0.62515 0.62682 0.63066 0.63419 0.64166 0.65398 0.66174 0.67070 0.67684 0.68059 0.68785 0.69180 0.70336 0.70967 0.71837 0.72332 0.73271 0.73806 0.74608 0.76288 0.76686 0.77947 0.79339 0.80703 0.82056 0.83405 0.84244 0.85602 0.85852 0.87653 0.89328 0.89392 0.91191 0.91682 0.93098 0.94252 0.96222 0.98385 0.99291 1.00259 1.01030 1.02045 1.03533 1.04682 1.06207 1.08711 1.09105 1.09839 1.13051 1.13548 1.15530 1.16300 1.17155 1.17971 1.19422 1.21984 1.23624 1.23920 1.25726 1.26837 1.28082 1.28973 1.29785 1.31663 1.33976 1.34899 1.37760 1.38568 1.41981 1.42745 1.44845 1.45363 1.46108 1.47040 1.47960 1.49073 1.50578 1.51388 1.51557 1.52286 1.54089 1.54751 1.55084 1.55769 1.56434 1.58087 1.60628 1.61671 1.61787 1.63416 1.64132 1.64593 1.65444 1.67617 1.68027 1.69732 1.71362 1.72050 1.72996 1.74594 1.75585 1.76582 1.77001 1.78876 1.80623 1.81860 1.82436 1.84201 1.85736 1.86918 1.87443 1.89330 1.91593 1.92257 1.92686 1.94385 1.95454 1.96209 1.96724 1.98190 1.98825 2.01200 2.01496 2.03305 2.06348 2.06988 2.08014 2.09951 2.13450 2.17776 2.20244 2.20624 2.21145 2.23893 2.24835 2.29895 2.30865 2.32060 2.33474 2.34319 2.37059 2.40040 2.42499 2.42763 2.44065 2.49111 2.49853 2.51153 2.52580 2.53275 2.54334 2.54478 2.55339 2.55906 2.56707 2.61640 2.63211 2.64480 2.66192 2.68228 2.68444 2.70088 2.70759 2.71439 2.72719 2.73536 2.74258 2.76143 2.76671 2.78419 2.79083 2.79590 2.86008 2.88296 2.89264 2.89452 2.90717 2.92364 2.93029 2.94157 2.97393 2.99365 3.01754 3.03939 3.06864 3.08851 3.09500 3.10505 3.11740 3.12212 3.14473 3.15325 3.18975 3.20658 3.25143 3.27681 3.32152 3.35846 3.38702 3.40151 3.41503 3.44319 3.47871 3.52533 3.55651 3.59979 3.63767 3.66082 3.70265 3.74984 3.77670 3.79113 3.81503 3.82137 3.84759 3.85210 3.86618 3.94933 4.03064 4.07599 4.07964 4.12392 4.19356 4.20386 4.21555 4.25979 4.29022 4.80523 4.84818 4.90313 5.09544 5.11212 5.12570 5.15391 5.22970 5.38153 5.43724 5.49140 5.64111 5.77733 5.86719 5.94105 23.58685 23.70551 23.85611 23.91737 23.92717 23.94278 23.95881 23.97628 24.07966 24.09296 24.18908 35.59824 49.93348 49.97616 50.01370 50.03539 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.034983 0.014824 -0.132073 -0.273963 -0.336680 -0.616034 1.003728 0.621367 -0.194023 -0.291403 -0.730214 -0.906872 0.126830 -0.159360 -0.026559 -0.233580 0.160354 0.160635 0.179558 0.171157 0.159341 0.159545 0.125682 0.121243 0.129066 0.270231 0.138136 0.153227 0.170852 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C 0.034983 0.014824 -0.132073 -0.273963 -0.066449 -0.616034 1.003728 0.621367 0.306524 0.198640 -0.730214 -0.781190 0.248073 -0.030294 -0.026559 0.228635 -0.00000 -5.43306776e-01 -5.61759690e-01 5.58854839e-01 1.69690480e+02 3.02164717e+00 1.70982975e+02 -8.61194152e+00 -1.72976514e+00 1.07886298e+02 -1.8158 -0.7055 -0.0005 -0.0004 0.0009 2.6706 35.0931 49.2161 59.0428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0926 49.2149 59.0424 70.2495 74.8619 124.9128 146.3029 206.6144 223.1856 245.6653 256.9471 267.7420 306.8465 319.4540 357.7081 366.9082 397.2524 462.3024 510.7176 519.7834 540.7784 559.2448 580.9997 616.2447 651.3382 715.2292 731.9232 755.0337 769.1849 791.3686 804.4616 835.6139 864.8274 882.3867 932.1394 939.3819 956.7472 989.7896 1008.5468 1043.5779 1068.5608 1111.9212 1140.2593 1148.9548 1184.1338 1190.2545 1224.6124 1236.5677 1259.7734 1271.7218 1275.3423 1291.3505 1394.4273 1411.3760 1421.4947 1456.9108 1474.5715 1475.8244 1487.4583 1494.3501 1497.0061 1499.2041 1508.2967 1518.2608 1556.8234 1648.3528 1665.5545 1811.2490 3018.1031 3042.9252 3049.0518 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-0.000009482 0.000004266 -0.000002656 -0.000009217 0.000004605 -0.000003208 -0.000002036 -0.000000917 -0.000001879 0.000002371 -0.000000358 0.000001164 0.000001563 -0.000000368 0.000005458 -0.000014367 0.000005559 0.000002878 -0.000002180 0.000000395 0.000000459 -0.000002768 -0.000001745 0.000007418 0.000000456 -0.000001058 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,1.004,-.5644;2.7569,.3946,-.0851;-1.67,-.9247,-.6929;-1.8562,.2374,1.2763;-3.5286,.24,-.2887;1.856,1.5391,-.1221;.6486,-.3412,-.3538;1.9587,-.719,-.0809;1.6953,2.0948,1.2828;2.3576,2.5275,-1.1492;-.362,-1.2796,-.3988;2.319,-2.0353,.1231;-.0279,-2.6222,-.194;1.2917,-2.9908,.0543;-2.3139,-.0953,.2104;-4.3987,1.1797,.3985;2.6614,2.4354,1.6601;.9925,2.9297,1.2719;1.302,1.3181,1.9408;2.4408,2.0379,-2.1199;1.6618,3.3649,-1.2258;3.3374,2.9045,-.8509;3.3453,-2.3103,.3274;-.82,-3.3596,-.2267;1.5292,-4.0357,.2121;-3.7256,-.0258,-1.2403;-5.4385,.9546,.1565;-4.1821,2.2174,.1228;-4.2536,1.0716,1.4728; Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,1.004,-.5644;2.7569,.3946,-.0851;-1.67,-.9247,-.6929;-1.8562,.2374,1.2763;-3.5286,.24,-.2887;1.856,1.5391,-.1221;.6486,-.3412,-.3538;1.9587,-.719,-.0809;1.6953,2.0948,1.2828;2.3576,2.5275,-1.1492;-.362,-1.2796,-.3988;2.319,-2.0353,.1231;-.0279,-2.6222,-.194;1.2917,-2.9908,.0543;-2.3139,-.0953,.2104;-4.3987,1.1797,.3985;2.6614,2.4354,1.6601;.9925,2.9297,1.2719;1.302,1.3181,1.9408;2.4408,2.0379,-2.1199;1.6618,3.3649,-1.2258;3.3374,2.9045,-.8509;3.3453,-2.3103,.3274;-.82,-3.3596,-.2267;1.5292,-4.0357,.2121;-3.7256,-.0258,-1.2403;-5.4385,.9546,.1565;-4.1821,2.2174,.1228;-4.2536,1.0716,1.4728; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/gas/CONF5/opt #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 Bendiocarb/ CONF5 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1145.9223221164 29 29 29 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 -0.0253835094 0.000000 2.315217 0.000000 2.962804 4.659168 0.000000 3.144623 4.812417 2.294074 0.000000 4.183635 6.290778 2.230351 2.290455 0.000000 1.456714 1.457063 4.339263 4.175022 5.541662 0.000000 1.363474 2.249130 2.414850 3.044040 4.217987 2.246553 0.000000 2.261849 1.370167 3.685676 4.160544 5.574370 2.260865 1.390525 0.000000 2.420000 2.426765 4.934183 4.007895 5.761882 1.519374 3.115787 3.137970 0.000000 2.416475 2.416871 5.324249 5.374381 6.373442 1.511102 3.432561 3.440996 2.557499 0.000000 2.474006 3.553708 1.386859 2.709263 3.514139 3.597390 1.379835 2.408464 4.294985 4.738460 0.000000 3.570712 2.477797 4.220353 4.891578 6.288207 3.612629 2.426479 1.379868 4.334980 4.737039 2.833914 0.000000 3.694655 4.107136 2.413863 3.698898 4.522856 4.568520 2.384647 2.753478 5.234612 5.755247 1.398634 2.439915 0.000000 4.105334 3.691459 3.687622 4.671592 5.813031 4.568316 2.756911 2.371479 5.247420 5.747680 2.422408 1.404619 1.392470 0.000000 3.186919 5.102981 1.385081 1.206768 1.355397 4.491071 3.025742 4.327664 4.692526 5.527187 2.363008 5.023452 3.431431 4.626957 0.000000 5.069488 7.214810 3.614624 2.850045 1.453371 6.286625 5.324882 6.652165 6.225425 7.061105 4.793665 7.452503 5.823182 7.063447 2.451000 0.000000 3.368776 2.686967 5.965543 5.038575 6.850816 2.151301 3.976978 3.670869 1.091628 2.827180 5.213537 4.739941 6.020792 5.822206 5.767052 7.280990 0.000000 2.693440 3.373647 5.079990 3.919721 5.487365 2.150025 3.668779 4.009594 1.091332 2.808377 4.726989 5.266009 5.832200 6.051804 4.605398 5.735056 1.783241 0.000000 2.627273 2.659685 4.560594 3.403484 5.428415 2.147395 2.906059 2.944185 1.091271 3.482112 3.871751 3.947615 4.674637 4.703748 4.250438 5.907244 1.781894 1.772145 0.000000 2.639767 2.634544 5.264262 5.765472 6.497715 2.140550 3.462788 3.462741 3.483929 1.090361 4.671545 4.651520 5.614301 5.597746 5.708557 7.338795 3.807222 3.794380 4.278343 0.000000 2.681713 3.365001 5.457619 5.330870 6.130548 2.142244 3.939742 4.251732 2.812014 1.091405 5.133279 5.604765 6.305962 6.493823 5.462687 6.644002 3.192381 2.622174 3.787613 1.779678 0.000000 3.364893 2.687517 6.305680 6.213835 7.386323 2.142348 4.243882 3.952625 2.811542 1.091396 5.603190 5.136809 6.503922 6.305359 6.485462 8.023886 2.642317 3.163093 3.801673 1.779107 1.777704 0.000000 4.410438 2.798677 5.302277 5.869157 7.357633 4.151870 3.407889 2.149776 4.800050 5.153659 3.915814 1.081973 3.427542 2.180577 6.078368 8.494406 4.976506 5.821110 4.465799 5.070875 6.119970 5.346181 0.000000 4.593675 5.187332 2.620763 4.033726 4.505290 5.582968 3.359160 3.836006 6.193217 6.753225 2.136780 3.424829 1.082654 2.162024 3.616446 5.814060 7.018694 6.714660 5.575078 6.584069 7.237128 7.543985 4.331045 0.000000 5.187557 4.606821 4.553247 5.554538 6.641856 5.594372 3.839952 3.357150 6.225527 6.753868 3.397911 2.152478 2.141854 1.083124 5.504228 7.897816 6.727087 7.065987 5.630539 6.569415 7.540112 7.250145 2.507685 2.483646 0.000000 4.473886 6.598051 2.309349 3.145984 1.007513 5.903694 4.474237 5.842564 6.344211 6.597911 3.686998 6.514125 4.637732 5.969933 2.025403 2.142940 7.433908 6.107962 6.099331 6.561780 6.365586 7.656605 7.594335 4.536941 6.767671 0.000000 6.057179 8.218133 4.295933 3.821174 2.087226 7.323226 6.244412 7.587891 7.311622 8.059657 5.574192 8.313849 6.495471 7.802095 3.296749 1.091096 8.370292 6.819379 6.982141 8.272825 7.624603 9.046183 9.372549 6.331666 8.570635 2.417967 0.000000 4.957703 7.177513 4.104752 3.265106 2.122837 6.081064 5.487209 6.809822 5.992049 6.669490 5.205263 7.768546 6.385895 7.555969 2.974278 1.095289 7.017425 5.348386 5.847166 6.994689 6.106307 7.613377 8.786594 6.521413 8.469272 2.664315 1.781639 0.000000 5.241561 7.213395 3.917980 2.545987 2.078469 6.331633 5.418874 6.649274 6.039199 7.259618 4.916934 7.394192 5.854854 7.018975 2.591888 1.089429 7.050640 5.569086 5.580694 7.658745 6.894421 8.147493 8.396009 5.857803 7.817637 2.973948 1.774954 1.772083 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5901,-.9772,.5463;2.7379,-.3611,-.06;-1.6686,.9318,.7269;-1.9386,-.2935,-1.1936;-3.5312,-.2638,.4523;1.8533,-1.513,.0574;.637,.3613,.2908;1.9275,.7437,-.0587;1.6296,-2.1142,-1.3199;2.4167,-2.4634,1.0883;-.3809,1.2905,.3571;2.2618,2.0565,-.3211;-.0732,2.6293,.0945;1.2282,3.0032,-.2307;-2.3467,.0678,-.1169;-4.4233,-1.2334,-.1612;2.5797,-2.4568,-1.7342;.9381,-2.9554,-1.2481;1.1952,-1.3626,-1.9811;2.5422,-1.9427,2.038;1.7354,-3.305,1.2253;3.3848,-2.8396,.7532;3.2735,2.3352,-.5847;-.8712,3.3593,.1438;1.4453,4.0449,-.4323;-3.6838,.0298,1.4039;-5.4524,-1.0114,.1253;-4.1812,-2.2597,.1353;-4.3329,-1.1578,-1.2443; 0.7724757 0.4205984 0.3045125 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= 430 RedAO= T EigKep= 1.66D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.48D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.906217032985 -782.906217033 1 7.798568580770e+02 -4.121753783118e+03 1.413093769401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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. PT256.100S 2023-10-13T19:40:16.000 -19.17456 -19.16435 -19.16304 -19.10116 -14.34922 -10.32453 -10.30122 -10.24000 -10.23514 -10.23383 -10.21207 -10.17865 -10.17814 -10.17571 -10.17534 -10.16892 -1.12922 -1.11700 -1.03664 -1.02947 -0.94098 -0.86682 -0.80518 -0.76581 -0.72872 -0.72045 -0.71420 -0.64323 -0.63168 -0.61337 -0.59706 -0.57380 -0.54255 -0.50440 -0.49911 -0.49088 -0.48530 -0.47540 -0.45864 -0.45510 -0.43483 -0.42588 -0.41994 -0.41581 -0.41481 -0.40639 -0.39675 -0.39371 -0.38234 -0.37822 -0.37435 -0.36361 -0.35727 -0.32479 -0.31715 -0.29191 -0.27133 -0.24354 -0.21487 -0.00919 -0.00335 -0.00147 0.00850 0.01472 0.02110 0.03253 0.03335 0.03611 0.03808 0.04011 0.04961 0.05569 0.05860 0.06162 0.06513 0.07053 0.07460 0.08378 0.08697 0.09648 0.09879 0.10333 0.10535 0.10978 0.11686 0.12039 0.12265 0.12979 0.13348 0.13577 0.13874 0.14246 0.14787 0.15776 0.16245 0.16586 0.16724 0.17416 0.17704 0.18108 0.18307 0.18933 0.19202 0.19875 0.20118 0.20147 0.20665 0.20799 0.21363 0.21465 0.21839 0.21975 0.22774 0.23512 0.23921 0.24267 0.24425 0.25007 0.25230 0.25546 0.26141 0.26577 0.27052 0.27253 0.28105 0.28214 0.28636 0.29144 0.29997 0.30556 0.31087 0.31464 0.32361 0.32558 0.33343 0.33900 0.34668 0.34953 0.35764 0.36696 0.37263 0.37707 0.38261 0.38479 0.39104 0.39797 0.40650 0.42046 0.42332 0.43771 0.44460 0.45515 0.46552 0.46967 0.47372 0.48868 0.49615 0.50070 0.51495 0.51908 0.53251 0.54735 0.55173 0.55515 0.55798 0.57123 0.57305 0.59714 0.60802 0.61562 0.62101 0.62515 0.62682 0.63066 0.63419 0.64166 0.65398 0.66174 0.67070 0.67684 0.68059 0.68785 0.69180 0.70336 0.70967 0.71837 0.72332 0.73271 0.73806 0.74608 0.76288 0.76686 0.77947 0.79339 0.80703 0.82056 0.83405 0.84244 0.85602 0.85852 0.87653 0.89328 0.89392 0.91191 0.91682 0.93098 0.94252 0.96222 0.98385 0.99291 1.00259 1.01030 1.02045 1.03533 1.04682 1.06207 1.08711 1.09105 1.09839 1.13051 1.13548 1.15530 1.16300 1.17155 1.17971 1.19422 1.21984 1.23624 1.23920 1.25726 1.26837 1.28082 1.28973 1.29785 1.31663 1.33976 1.34899 1.37760 1.38568 1.41981 1.42745 1.44845 1.45362 1.46108 1.47040 1.47960 1.49073 1.50578 1.51388 1.51557 1.52286 1.54089 1.54751 1.55084 1.55769 1.56434 1.58087 1.60628 1.61671 1.61787 1.63416 1.64132 1.64593 1.65444 1.67617 1.68027 1.69732 1.71362 1.72050 1.72996 1.74594 1.75585 1.76582 1.77001 1.78876 1.80623 1.81860 1.82436 1.84201 1.85736 1.86918 1.87443 1.89330 1.91593 1.92257 1.92686 1.94385 1.95454 1.96209 1.96724 1.98190 1.98825 2.01200 2.01496 2.03305 2.06348 2.06988 2.08014 2.09951 2.13450 2.17776 2.20244 2.20624 2.21145 2.23893 2.24835 2.29895 2.30865 2.32060 2.33474 2.34319 2.37059 2.40040 2.42499 2.42763 2.44065 2.49111 2.49853 2.51153 2.52580 2.53275 2.54334 2.54478 2.55339 2.55906 2.56707 2.61640 2.63211 2.64480 2.66192 2.68228 2.68444 2.70088 2.70759 2.71439 2.72719 2.73536 2.74258 2.76143 2.76671 2.78419 2.79083 2.79590 2.86008 2.88296 2.89264 2.89452 2.90717 2.92364 2.93029 2.94157 2.97393 2.99365 3.01754 3.03939 3.06864 3.08851 3.09500 3.10505 3.11740 3.12212 3.14473 3.15325 3.18975 3.20658 3.25143 3.27681 3.32152 3.35846 3.38702 3.40151 3.41503 3.44319 3.47871 3.52533 3.55651 3.59979 3.63767 3.66082 3.70265 3.74984 3.77670 3.79113 3.81503 3.82137 3.84759 3.85210 3.86618 3.94933 4.03064 4.07599 4.07964 4.12392 4.19356 4.20386 4.21555 4.25979 4.29022 4.80523 4.84818 4.90313 5.09544 5.11212 5.12570 5.15391 5.22970 5.38153 5.43724 5.49140 5.64111 5.77733 5.86719 5.94105 23.58685 23.70551 23.85611 23.91737 23.92717 23.94278 23.95881 23.97628 24.07966 24.09296 24.18908 35.59824 49.93348 49.97616 50.01370 50.03539 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.034984 0.014824 -0.132073 -0.273962 -0.336680 -0.616034 1.003727 0.621366 -0.194023 -0.291403 -0.730213 -0.906872 0.126831 -0.159359 -0.026559 -0.233580 0.160354 0.160635 0.179558 0.171157 0.159341 0.159545 0.125682 0.121243 0.129066 0.270231 0.138136 0.153227 0.170852 -0.00000 -1.3810 -1.4278 1.4205 2.4420 -79.0975 -84.7054 -97.1632 0.4624 -6.0453 -1.5258 7.8912 2.2833 -10.1745 0.4624 -6.0453 -1.5258 -88.9335 -6.5382 9.0023 8.4655 -21.5452 14.2127 -4.5698 -10.5292 -4.8344 -2.5545 -2647.2442 -1550.7881 -369.5614 67.5611 -63.1781 -13.6409 -19.5491 -14.8090 2.8576 -711.6553 -536.1927 -357.4924 -8.8998 -9.1661 -13.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 VALENTIN 2023-10-13T00:00:00.000 0 Wavefunction Bendiocarb/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.906217 RMSD=6.619e-09 Dipole=-0.5761875,0.5723918,-0.5132733 Quadrupole=6.2892565,1.7481571,-8.0374136,-0.4733967,3.8005562,-0.7709611 PG=C01 [X(C11H13N1O4)] 0 0.5753930087 1.0039654251 -0.5644122244 0 2.7569401222 0.3945890613 -0.0850997842 0 -1.670006952 -0.924735212 -0.6928558624 0 -1.8562153244 0.2373687927 1.2763109113 0 -3.5286421782 0.2399850577 -0.2886706049 0 1.856010366 1.5391362032 -0.122113877 0 0.6486111896 -0.3411562488 -0.3538217171 0 1.9586829473 -0.719019996 -0.0808919264 0 1.6952670817 2.0948267559 1.282829813 0 2.3575619757 2.5275147886 -1.1492371053 0 -0.36195553 -1.2795989432 -0.3988315143 0 2.3190143737 -2.0353007001 0.1230706333 0 -0.0279293129 -2.6222308665 -0.1940319765 0 1.2917301035 -2.9907627641 0.0542733537 0 -2.3138743048 -0.0952524481 0.2103836569 0 -4.3987007571 1.1797020309 0.3985101714 0 2.6613576683 2.4354366416 1.6600642461 0 0.9925384954 2.9297267917 1.2719025848 0 1.3019834313 1.3180958831 1.940772805 0 2.4408141522 2.0378823178 -2.1199155673 0 1.6617739535 3.3648800167 -1.2258087819 0 3.3373833889 2.9044510776 -0.8508830345 0 3.3453276027 -2.3102694606 0.3273698095 0 -0.8199911194 -3.3595991079 -0.2266887737 0 1.529245586 -4.0356773007 0.2120632543 0 -3.7255733753 -0.0258364886 -1.240321792 0 -5.4385302225 0.9545931369 0.1564968387 0 -4.1821471868 2.217369491 0.1228148173 0 -4.2535924763 1.071645726 1.4728116586 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,1.004,-.5644;2.7569,.3946,-.0851;-1.67,-.9247,-.6929;-1.8562,.2374,1.2763;-3.5286,.24,-.2887;1.856,1.5391,-.1221;.6486,-.3412,-.3538;1.9587,-.719,-.0809;1.6953,2.0948,1.2828;2.3576,2.5275,-1.1492;-.362,-1.2796,-.3988;2.319,-2.0353,.1231;-.0279,-2.6222,-.194;1.2917,-2.9908,.0543;-2.3139,-.0953,.2104;-4.3987,1.1797,.3985;2.6614,2.4354,1.6601;.9925,2.9297,1.2719;1.302,1.3181,1.9408;2.4408,2.0379,-2.1199;1.6618,3.3649,-1.2258;3.3374,2.9045,-.8509;3.3453,-2.3103,.3274;-.82,-3.3596,-.2267;1.5292,-4.0357,.2121;-3.7256,-.0258,-1.2403;-5.4385,.9546,.1565;-4.1821,2.2174,.1228;-4.2536,1.0716,1.4728; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/gas/CONF5/opt #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 Bendiocarb/ CONF5 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1145.9223221164 29 29 29 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 -0.0253835094 0.000000 2.315217 0.000000 2.962804 4.659168 0.000000 3.144623 4.812417 2.294074 0.000000 4.183635 6.290778 2.230351 2.290455 0.000000 1.456714 1.457063 4.339263 4.175022 5.541662 0.000000 1.363474 2.249130 2.414850 3.044040 4.217987 2.246553 0.000000 2.261849 1.370167 3.685676 4.160544 5.574370 2.260865 1.390525 0.000000 2.420000 2.426765 4.934183 4.007895 5.761882 1.519374 3.115787 3.137970 0.000000 2.416475 2.416871 5.324249 5.374381 6.373442 1.511102 3.432561 3.440996 2.557499 0.000000 2.474006 3.553708 1.386859 2.709263 3.514139 3.597390 1.379835 2.408464 4.294985 4.738460 0.000000 3.570712 2.477797 4.220353 4.891578 6.288207 3.612629 2.426479 1.379868 4.334980 4.737039 2.833914 0.000000 3.694655 4.107136 2.413863 3.698898 4.522856 4.568520 2.384647 2.753478 5.234612 5.755247 1.398634 2.439915 0.000000 4.105334 3.691459 3.687622 4.671592 5.813031 4.568316 2.756911 2.371479 5.247420 5.747680 2.422408 1.404619 1.392470 0.000000 3.186919 5.102981 1.385081 1.206768 1.355397 4.491071 3.025742 4.327664 4.692526 5.527187 2.363008 5.023452 3.431431 4.626957 0.000000 5.069488 7.214810 3.614624 2.850045 1.453371 6.286625 5.324882 6.652165 6.225425 7.061105 4.793665 7.452503 5.823182 7.063447 2.451000 0.000000 3.368776 2.686967 5.965543 5.038575 6.850816 2.151301 3.976978 3.670869 1.091628 2.827180 5.213537 4.739941 6.020792 5.822206 5.767052 7.280990 0.000000 2.693440 3.373647 5.079990 3.919721 5.487365 2.150025 3.668779 4.009594 1.091332 2.808377 4.726989 5.266009 5.832200 6.051804 4.605398 5.735056 1.783241 0.000000 2.627273 2.659685 4.560594 3.403484 5.428415 2.147395 2.906059 2.944185 1.091271 3.482112 3.871751 3.947615 4.674637 4.703748 4.250438 5.907244 1.781894 1.772145 0.000000 2.639767 2.634544 5.264262 5.765472 6.497715 2.140550 3.462788 3.462741 3.483929 1.090361 4.671545 4.651520 5.614301 5.597746 5.708557 7.338795 3.807222 3.794380 4.278343 0.000000 2.681713 3.365001 5.457619 5.330870 6.130548 2.142244 3.939742 4.251732 2.812014 1.091405 5.133279 5.604765 6.305962 6.493823 5.462687 6.644002 3.192381 2.622174 3.787613 1.779678 0.000000 3.364893 2.687517 6.305680 6.213835 7.386323 2.142348 4.243882 3.952625 2.811542 1.091396 5.603190 5.136809 6.503922 6.305359 6.485462 8.023886 2.642317 3.163093 3.801673 1.779107 1.777704 0.000000 4.410438 2.798677 5.302277 5.869157 7.357633 4.151870 3.407889 2.149776 4.800050 5.153659 3.915814 1.081973 3.427542 2.180577 6.078368 8.494406 4.976506 5.821110 4.465799 5.070875 6.119970 5.346181 0.000000 4.593675 5.187332 2.620763 4.033726 4.505290 5.582968 3.359160 3.836006 6.193217 6.753225 2.136780 3.424829 1.082654 2.162024 3.616446 5.814060 7.018694 6.714660 5.575078 6.584069 7.237128 7.543985 4.331045 0.000000 5.187557 4.606821 4.553247 5.554538 6.641856 5.594372 3.839952 3.357150 6.225527 6.753868 3.397911 2.152478 2.141854 1.083124 5.504228 7.897816 6.727087 7.065987 5.630539 6.569415 7.540112 7.250145 2.507685 2.483646 0.000000 4.473886 6.598051 2.309349 3.145984 1.007513 5.903694 4.474237 5.842564 6.344211 6.597911 3.686998 6.514125 4.637732 5.969933 2.025403 2.142940 7.433908 6.107962 6.099331 6.561780 6.365586 7.656605 7.594335 4.536941 6.767671 0.000000 6.057179 8.218133 4.295933 3.821174 2.087226 7.323226 6.244412 7.587891 7.311622 8.059657 5.574192 8.313849 6.495471 7.802095 3.296749 1.091096 8.370292 6.819379 6.982141 8.272825 7.624603 9.046183 9.372549 6.331666 8.570635 2.417967 0.000000 4.957703 7.177513 4.104752 3.265106 2.122837 6.081064 5.487209 6.809822 5.992049 6.669490 5.205263 7.768546 6.385895 7.555969 2.974278 1.095289 7.017425 5.348386 5.847166 6.994689 6.106307 7.613377 8.786594 6.521413 8.469272 2.664315 1.781639 0.000000 5.241561 7.213395 3.917980 2.545987 2.078469 6.331633 5.418874 6.649274 6.039199 7.259618 4.916934 7.394192 5.854854 7.018975 2.591888 1.089429 7.050640 5.569086 5.580694 7.658745 6.894421 8.147493 8.396009 5.857803 7.817637 2.973948 1.774954 1.772083 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5901,-.9772,.5463;2.7379,-.3611,-.06;-1.6686,.9318,.7269;-1.9386,-.2935,-1.1936;-3.5312,-.2638,.4523;1.8533,-1.513,.0574;.637,.3613,.2908;1.9275,.7437,-.0587;1.6296,-2.1142,-1.3199;2.4167,-2.4634,1.0883;-.3809,1.2905,.3571;2.2618,2.0565,-.3211;-.0732,2.6293,.0945;1.2282,3.0032,-.2307;-2.3467,.0678,-.1169;-4.4233,-1.2334,-.1612;2.5797,-2.4568,-1.7342;.9381,-2.9554,-1.2481;1.1952,-1.3626,-1.9811;2.5422,-1.9427,2.038;1.7354,-3.305,1.2253;3.3848,-2.8396,.7532;3.2735,2.3352,-.5847;-.8712,3.3593,.1438;1.4453,4.0449,-.4323;-3.6838,.0298,1.4039;-5.4524,-1.0114,.1253;-4.1812,-2.2597,.1353;-4.3329,-1.1578,-1.2443; 0.7724757 0.4205984 0.3045125 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= 430 RedAO= T EigKep= 1.66D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.48D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.906217032985 -782.906217033 1 7.798568580770e+02 -4.121753783118e+03 1.413093769401e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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 4.8520 255.53 0.0559 0.000 58 62 -0.30578 59 60 0.62234 -782.727908185 2 Singlet-A 5.1693 239.85 0.0031 0.000 59 61 0.65050 59 63 -0.22541 3 Singlet-A 5.3077 233.59 0.0253 0.000 58 60 0.22405 59 62 0.65731 4 Singlet-A 5.4786 226.30 0.0010 0.000 59 61 0.20213 59 63 0.64580 59 64 0.13111 5 Singlet-A 5.5213 224.56 0.0045 0.000 59 63 -0.10642 59 64 0.68311 6 Singlet-A 5.9041 210.00 0.0013 0.000 59 65 0.65071 59 70 -0.16380 7 Singlet-A 5.9373 208.82 0.0061 0.000 58 60 0.12023 58 61 0.64202 58 62 0.14161 8 Singlet-A 6.0738 204.13 0.0472 0.000 58 60 -0.22205 59 66 0.53387 59 67 -0.24452 59 68 -0.21360 59 69 -0.10475 9 Singlet-A 6.1145 202.77 0.0328 0.000 58 62 -0.13904 59 66 0.19952 59 67 -0.25004 59 68 0.42687 59 69 0.40120 10 Singlet-A 6.1358 202.07 0.1986 0.000 58 60 0.45336 58 63 0.16593 59 62 -0.14538 59 67 -0.36265 59 68 -0.22520 PT12865.700S 2023-10-13T19:49:16.000 -19.17456 -19.16435 -19.16304 -19.10116 -14.34922 -10.32453 -10.30122 -10.24000 -10.23514 -10.23383 -10.21207 -10.17865 -10.17814 -10.17571 -10.17534 -10.16892 -1.12922 -1.11700 -1.03664 -1.02947 -0.94098 -0.86682 -0.80518 -0.76581 -0.72872 -0.72045 -0.71420 -0.64323 -0.63168 -0.61337 -0.59706 -0.57380 -0.54255 -0.50440 -0.49911 -0.49088 -0.48530 -0.47540 -0.45864 -0.45510 -0.43483 -0.42588 -0.41994 -0.41581 -0.41481 -0.40639 -0.39675 -0.39371 -0.38234 -0.37822 -0.37435 -0.36361 -0.35727 -0.32479 -0.31715 -0.29191 -0.27133 -0.24354 -0.21487 -0.00919 -0.00335 -0.00147 0.00850 0.01472 0.02110 0.03253 0.03335 0.03611 0.03808 0.04011 0.04961 0.05569 0.05860 0.06162 0.06513 0.07053 0.07460 0.08378 0.08697 0.09648 0.09879 0.10333 0.10535 0.10978 0.11686 0.12039 0.12265 0.12979 0.13348 0.13577 0.13874 0.14246 0.14787 0.15776 0.16245 0.16586 0.16724 0.17416 0.17704 0.18108 0.18307 0.18933 0.19202 0.19875 0.20118 0.20147 0.20665 0.20799 0.21363 0.21465 0.21839 0.21975 0.22774 0.23512 0.23921 0.24267 0.24425 0.25007 0.25230 0.25546 0.26141 0.26577 0.27052 0.27253 0.28105 0.28214 0.28636 0.29144 0.29997 0.30556 0.31087 0.31464 0.32361 0.32558 0.33343 0.33900 0.34668 0.34953 0.35764 0.36696 0.37263 0.37707 0.38261 0.38479 0.39104 0.39797 0.40650 0.42046 0.42332 0.43771 0.44460 0.45515 0.46552 0.46967 0.47372 0.48868 0.49615 0.50070 0.51495 0.51908 0.53251 0.54735 0.55173 0.55515 0.55798 0.57123 0.57305 0.59714 0.60802 0.61562 0.62101 0.62515 0.62682 0.63066 0.63419 0.64166 0.65398 0.66174 0.67070 0.67684 0.68059 0.68785 0.69180 0.70336 0.70967 0.71837 0.72332 0.73271 0.73806 0.74608 0.76288 0.76686 0.77947 0.79339 0.80703 0.82056 0.83405 0.84244 0.85602 0.85852 0.87653 0.89328 0.89392 0.91191 0.91682 0.93098 0.94252 0.96222 0.98385 0.99291 1.00259 1.01030 1.02045 1.03533 1.04682 1.06207 1.08711 1.09105 1.09839 1.13051 1.13548 1.15530 1.16300 1.17155 1.17971 1.19422 1.21984 1.23624 1.23920 1.25726 1.26837 1.28082 1.28973 1.29785 1.31663 1.33976 1.34899 1.37760 1.38568 1.41981 1.42745 1.44845 1.45362 1.46108 1.47040 1.47960 1.49073 1.50578 1.51388 1.51557 1.52286 1.54089 1.54751 1.55084 1.55769 1.56434 1.58087 1.60628 1.61671 1.61787 1.63416 1.64132 1.64593 1.65444 1.67617 1.68027 1.69732 1.71362 1.72050 1.72996 1.74594 1.75585 1.76582 1.77001 1.78876 1.80623 1.81860 1.82436 1.84201 1.85736 1.86918 1.87443 1.89330 1.91593 1.92257 1.92686 1.94385 1.95454 1.96209 1.96724 1.98190 1.98825 2.01200 2.01496 2.03305 2.06348 2.06988 2.08014 2.09951 2.13450 2.17776 2.20244 2.20624 2.21145 2.23893 2.24835 2.29895 2.30865 2.32060 2.33474 2.34319 2.37059 2.40040 2.42499 2.42763 2.44065 2.49111 2.49853 2.51153 2.52580 2.53275 2.54334 2.54478 2.55339 2.55906 2.56707 2.61640 2.63211 2.64480 2.66192 2.68228 2.68444 2.70088 2.70759 2.71439 2.72719 2.73536 2.74258 2.76143 2.76671 2.78419 2.79083 2.79590 2.86008 2.88296 2.89264 2.89452 2.90717 2.92364 2.93029 2.94157 2.97393 2.99365 3.01754 3.03939 3.06864 3.08851 3.09500 3.10505 3.11740 3.12212 3.14473 3.15325 3.18975 3.20658 3.25143 3.27681 3.32152 3.35846 3.38702 3.40151 3.41503 3.44319 3.47871 3.52533 3.55651 3.59979 3.63767 3.66082 3.70265 3.74984 3.77670 3.79113 3.81503 3.82137 3.84759 3.85210 3.86618 3.94933 4.03064 4.07599 4.07964 4.12392 4.19356 4.20386 4.21555 4.25979 4.29022 4.80523 4.84818 4.90313 5.09544 5.11212 5.12570 5.15391 5.22970 5.38153 5.43724 5.49140 5.64111 5.77733 5.86719 5.94105 23.58685 23.70551 23.85611 23.91737 23.92717 23.94278 23.95881 23.97628 24.07966 24.09296 24.18908 35.59824 49.93348 49.97616 50.01370 50.03539 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 0.034984 0.014824 -0.132073 -0.273962 -0.336680 -0.616034 1.003727 0.621366 -0.194023 -0.291403 -0.730213 -0.906872 0.126831 -0.159359 -0.026559 -0.233580 0.160354 0.160635 0.179558 0.171157 0.159341 0.159545 0.125682 0.121243 0.129066 0.270231 0.138136 0.153227 0.170852 -0.00000 -1.3810 -1.4278 1.4205 2.4420 -79.0975 -84.7054 -97.1632 0.4624 -6.0453 -1.5258 7.8912 2.2833 -10.1745 0.4624 -6.0453 -1.5258 -88.9335 -6.5382 9.0023 8.4655 -21.5452 14.2127 -4.5698 -10.5292 -4.8344 -2.5545 -2647.2442 -1550.7881 -369.5614 67.5611 -63.1781 -13.6409 -19.5491 -14.8090 2.8576 -711.6553 -536.1927 -357.4924 -8.8998 -9.1661 -13.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 VALENTIN 2023-10-13T00:00:00.000 0 Electronic spectrum Bendiocarb/CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.906217 RMSD=6.549e-09 PG=C01 [X(C11H13N1O4)] 0 0.5753930087 1.0039654251 -0.5644122244 0 2.7569401222 0.3945890613 -0.0850997842 0 -1.670006952 -0.924735212 -0.6928558624 0 -1.8562153244 0.2373687927 1.2763109113 0 -3.5286421782 0.2399850577 -0.2886706049 0 1.856010366 1.5391362032 -0.122113877 0 0.6486111896 -0.3411562488 -0.3538217171 0 1.9586829473 -0.719019996 -0.0808919264 0 1.6952670817 2.0948267559 1.282829813 0 2.3575619757 2.5275147886 -1.1492371053 0 -0.36195553 -1.2795989432 -0.3988315143 0 2.3190143737 -2.0353007001 0.1230706333 0 -0.0279293129 -2.6222308665 -0.1940319765 0 1.2917301035 -2.9907627641 0.0542733537 0 -2.3138743048 -0.0952524481 0.2103836569 0 -4.3987007571 1.1797020309 0.3985101714 0 2.6613576683 2.4354366416 1.6600642461 0 0.9925384954 2.9297267917 1.2719025848 0 1.3019834313 1.3180958831 1.940772805 0 2.4408141522 2.0378823178 -2.1199155673 0 1.6617739535 3.3648800167 -1.2258087819 0 3.3373833889 2.9044510776 -0.8508830345 0 3.3453276027 -2.3102694606 0.3273698095 0 -0.8199911194 -3.3595991079 -0.2266887737 0 1.529245586 -4.0356773007 0.2120632543 0 -3.7255733753 -0.0258364886 -1.240321792 0 -5.4385302225 0.9545931369 0.1564968387 0 -4.1821471868 2.217369491 0.1228148173 0 -4.2535924763 1.071645726 1.4728116586 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,1.004,-.5644;2.7569,.3946,-.0851;-1.67,-.9247,-.6929;-1.8562,.2374,1.2763;-3.5286,.24,-.2887;1.856,1.5391,-.1221;.6486,-.3412,-.3538;1.9587,-.719,-.0809;1.6953,2.0948,1.2828;2.3576,2.5275,-1.1492;-.362,-1.2796,-.3988;2.319,-2.0353,.1231;-.0279,-2.6222,-.194;1.2917,-2.9908,.0543;-2.3139,-.0953,.2104;-4.3987,1.1797,.3985;2.6614,2.4354,1.6601;.9925,2.9297,1.2719;1.302,1.3181,1.9408;2.4408,2.0379,-2.1199;1.6618,3.3649,-1.2258;3.3374,2.9045,-.8509;3.3453,-2.3103,.3274;-.82,-3.3596,-.2267;1.5292,-4.0357,.2121;-3.7256,-.0258,-1.2403;-5.4385,.9546,.1565;-4.1821,2.2174,.1228;-4.2536,1.0716,1.4728; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/gas/CONF5/opt #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 Bendiocarb/ CONF5 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 741 A 741 1071 837 59 59 1145.9223221164 29 29 29 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 -0.0253835094 0.000000 2.315217 0.000000 2.962804 4.659168 0.000000 3.144623 4.812417 2.294074 0.000000 4.183635 6.290778 2.230351 2.290455 0.000000 1.456714 1.457063 4.339263 4.175022 5.541662 0.000000 1.363474 2.249130 2.414850 3.044040 4.217987 2.246553 0.000000 2.261849 1.370167 3.685676 4.160544 5.574370 2.260865 1.390525 0.000000 2.420000 2.426765 4.934183 4.007895 5.761882 1.519374 3.115787 3.137970 0.000000 2.416475 2.416871 5.324249 5.374381 6.373442 1.511102 3.432561 3.440996 2.557499 0.000000 2.474006 3.553708 1.386859 2.709263 3.514139 3.597390 1.379835 2.408464 4.294985 4.738460 0.000000 3.570712 2.477797 4.220353 4.891578 6.288207 3.612629 2.426479 1.379868 4.334980 4.737039 2.833914 0.000000 3.694655 4.107136 2.413863 3.698898 4.522856 4.568520 2.384647 2.753478 5.234612 5.755247 1.398634 2.439915 0.000000 4.105334 3.691459 3.687622 4.671592 5.813031 4.568316 2.756911 2.371479 5.247420 5.747680 2.422408 1.404619 1.392470 0.000000 3.186919 5.102981 1.385081 1.206768 1.355397 4.491071 3.025742 4.327664 4.692526 5.527187 2.363008 5.023452 3.431431 4.626957 0.000000 5.069488 7.214810 3.614624 2.850045 1.453371 6.286625 5.324882 6.652165 6.225425 7.061105 4.793665 7.452503 5.823182 7.063447 2.451000 0.000000 3.368776 2.686967 5.965543 5.038575 6.850816 2.151301 3.976978 3.670869 1.091628 2.827180 5.213537 4.739941 6.020792 5.822206 5.767052 7.280990 0.000000 2.693440 3.373647 5.079990 3.919721 5.487365 2.150025 3.668779 4.009594 1.091332 2.808377 4.726989 5.266009 5.832200 6.051804 4.605398 5.735056 1.783241 0.000000 2.627273 2.659685 4.560594 3.403484 5.428415 2.147395 2.906059 2.944185 1.091271 3.482112 3.871751 3.947615 4.674637 4.703748 4.250438 5.907244 1.781894 1.772145 0.000000 2.639767 2.634544 5.264262 5.765472 6.497715 2.140550 3.462788 3.462741 3.483929 1.090361 4.671545 4.651520 5.614301 5.597746 5.708557 7.338795 3.807222 3.794380 4.278343 0.000000 2.681713 3.365001 5.457619 5.330870 6.130548 2.142244 3.939742 4.251732 2.812014 1.091405 5.133279 5.604765 6.305962 6.493823 5.462687 6.644002 3.192381 2.622174 3.787613 1.779678 0.000000 3.364893 2.687517 6.305680 6.213835 7.386323 2.142348 4.243882 3.952625 2.811542 1.091396 5.603190 5.136809 6.503922 6.305359 6.485462 8.023886 2.642317 3.163093 3.801673 1.779107 1.777704 0.000000 4.410438 2.798677 5.302277 5.869157 7.357633 4.151870 3.407889 2.149776 4.800050 5.153659 3.915814 1.081973 3.427542 2.180577 6.078368 8.494406 4.976506 5.821110 4.465799 5.070875 6.119970 5.346181 0.000000 4.593675 5.187332 2.620763 4.033726 4.505290 5.582968 3.359160 3.836006 6.193217 6.753225 2.136780 3.424829 1.082654 2.162024 3.616446 5.814060 7.018694 6.714660 5.575078 6.584069 7.237128 7.543985 4.331045 0.000000 5.187557 4.606821 4.553247 5.554538 6.641856 5.594372 3.839952 3.357150 6.225527 6.753868 3.397911 2.152478 2.141854 1.083124 5.504228 7.897816 6.727087 7.065987 5.630539 6.569415 7.540112 7.250145 2.507685 2.483646 0.000000 4.473886 6.598051 2.309349 3.145984 1.007513 5.903694 4.474237 5.842564 6.344211 6.597911 3.686998 6.514125 4.637732 5.969933 2.025403 2.142940 7.433908 6.107962 6.099331 6.561780 6.365586 7.656605 7.594335 4.536941 6.767671 0.000000 6.057179 8.218133 4.295933 3.821174 2.087226 7.323226 6.244412 7.587891 7.311622 8.059657 5.574192 8.313849 6.495471 7.802095 3.296749 1.091096 8.370292 6.819379 6.982141 8.272825 7.624603 9.046183 9.372549 6.331666 8.570635 2.417967 0.000000 4.957703 7.177513 4.104752 3.265106 2.122837 6.081064 5.487209 6.809822 5.992049 6.669490 5.205263 7.768546 6.385895 7.555969 2.974278 1.095289 7.017425 5.348386 5.847166 6.994689 6.106307 7.613377 8.786594 6.521413 8.469272 2.664315 1.781639 0.000000 5.241561 7.213395 3.917980 2.545987 2.078469 6.331633 5.418874 6.649274 6.039199 7.259618 4.916934 7.394192 5.854854 7.018975 2.591888 1.089429 7.050640 5.569086 5.580694 7.658745 6.894421 8.147493 8.396009 5.857803 7.817637 2.973948 1.774954 1.772083 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5901,-.9772,.5463;2.7379,-.3611,-.06;-1.6686,.9318,.7269;-1.9386,-.2935,-1.1936;-3.5312,-.2638,.4523;1.8533,-1.513,.0574;.637,.3613,.2908;1.9275,.7437,-.0587;1.6296,-2.1142,-1.3199;2.4167,-2.4634,1.0883;-.3809,1.2905,.3571;2.2618,2.0565,-.3211;-.0732,2.6293,.0945;1.2282,3.0032,-.2307;-2.3467,.0678,-.1169;-4.4233,-1.2334,-.1612;2.5797,-2.4568,-1.7342;.9381,-2.9554,-1.2481;1.1952,-1.3626,-1.9811;2.5422,-1.9427,2.038;1.7354,-3.305,1.2253;3.3848,-2.8396,.7532;3.2735,2.3352,-.5847;-.8712,3.3593,.1438;1.4453,4.0449,-.4323;-3.6838,.0298,1.4039;-5.4524,-1.0114,.1253;-4.1812,-2.2597,.1353;-4.3329,-1.1578,-1.2443; 0.7724757 0.4205984 0.3045125 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= 741 RedAO= T EigKep= 1.14D-06 NBF= 741 NBsUse= 739 1.00D-06 EigRej= 6.95D-07 NBFU= 739 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= 830 830 830 830 830 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.910041688992 -782.962901430843 -0.052859741851 -782.962817633080 0.000083797764 -782.963213265374 -0.000395632294 -782.963251908608 -0.000038643235 -782.963257137454 -0.000005228845 -782.963257566026 -0.000000428572 -782.963257610755 -0.000000044730 -782.963257613047 -0.000000002291 -782.963257613610 -0.000000000564 -782.963257613652 -0.000000000042 -782.963257613715 -0.000000000063 -782.963257614 12 7.795955711565e+02 -4.121802709851e+03 1.413346942474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245303870 LenY= 4244602464 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. PT12174S 2023-10-13T19:57:48.000 -19.17425 -19.16360 -19.16241 -19.09972 -14.34807 -10.32135 -10.29914 -10.23746 -10.23268 -10.23121 -10.21006 -10.17647 -10.17600 -10.17378 -10.17348 -10.16725 -1.12496 -1.11335 -1.03323 -1.02588 -0.93887 -0.86390 -0.80306 -0.76321 -0.72648 -0.71848 -0.71320 -0.64085 -0.62919 -0.61108 -0.59514 -0.57152 -0.54016 -0.50311 -0.49751 -0.48961 -0.48397 -0.47450 -0.45724 -0.45362 -0.43386 -0.42475 -0.41932 -0.41458 -0.41429 -0.40521 -0.39584 -0.39270 -0.38117 -0.37752 -0.37331 -0.36196 -0.35695 -0.32416 -0.31663 -0.29116 -0.27128 -0.24271 -0.21402 -0.00873 -0.00455 -0.00121 0.00741 0.01351 0.02046 0.03147 0.03204 0.03506 0.03767 0.03946 0.04843 0.05453 0.05735 0.06026 0.06348 0.06864 0.07246 0.08213 0.08504 0.09453 0.09791 0.10108 0.10312 0.10789 0.11448 0.11744 0.12029 0.12616 0.13144 0.13358 0.13607 0.13947 0.14506 0.15522 0.15897 0.16263 0.16477 0.16992 0.17205 0.17741 0.17927 0.18489 0.18860 0.19319 0.19430 0.19613 0.19959 0.20101 0.20503 0.20866 0.21253 0.21535 0.22252 0.22712 0.23141 0.23395 0.23542 0.24140 0.24497 0.24698 0.25161 0.25791 0.26201 0.26389 0.27062 0.27491 0.27899 0.28267 0.28838 0.29089 0.29583 0.29767 0.30647 0.31226 0.31644 0.32123 0.32502 0.32980 0.33618 0.34240 0.34867 0.35193 0.35672 0.35945 0.36288 0.36957 0.37175 0.37542 0.38264 0.38809 0.39254 0.39645 0.39972 0.40578 0.41088 0.41610 0.42383 0.42666 0.43305 0.43870 0.44936 0.45007 0.45284 0.45970 0.46732 0.47116 0.47437 0.48150 0.48345 0.49582 0.50264 0.50555 0.51395 0.52331 0.53146 0.54091 0.54591 0.55264 0.55475 0.56075 0.56495 0.56782 0.57080 0.57553 0.57698 0.58197 0.58847 0.59582 0.60116 0.60288 0.61013 0.61937 0.62372 0.62693 0.63470 0.64460 0.65088 0.65789 0.66246 0.66720 0.67156 0.67456 0.68451 0.69016 0.69493 0.70201 0.70681 0.71320 0.71909 0.72475 0.73172 0.73847 0.74458 0.74893 0.74963 0.75560 0.77055 0.77539 0.78338 0.78585 0.79226 0.80565 0.81116 0.81473 0.82529 0.82820 0.83071 0.84281 0.84949 0.86221 0.86826 0.87981 0.88324 0.89297 0.89826 0.90292 0.91235 0.91558 0.92331 0.93075 0.94515 0.95081 0.95535 0.96074 0.97132 0.98191 0.99319 1.00033 1.01371 1.01663 1.03184 1.03742 1.04845 1.05418 1.05901 1.06461 1.07343 1.08245 1.08526 1.08972 1.10148 1.10388 1.10650 1.11580 1.12665 1.13030 1.13483 1.13848 1.15317 1.15713 1.16083 1.16826 1.17425 1.17941 1.18420 1.19066 1.19488 1.20066 1.20858 1.21208 1.21633 1.22238 1.22773 1.23414 1.24019 1.24422 1.25551 1.26580 1.27039 1.27516 1.29303 1.30076 1.30781 1.31347 1.31678 1.32074 1.33378 1.34097 1.34579 1.34902 1.36407 1.37550 1.38353 1.38552 1.38968 1.39957 1.40685 1.41503 1.41763 1.42779 1.43266 1.43850 1.44160 1.44492 1.45154 1.45856 1.47623 1.47998 1.48755 1.49575 1.50065 1.50408 1.51012 1.51491 1.52188 1.53227 1.53501 1.54515 1.55131 1.56693 1.58259 1.60286 1.60763 1.61809 1.62902 1.64152 1.64821 1.66203 1.67278 1.67663 1.70093 1.71612 1.72294 1.73253 1.74352 1.74699 1.75259 1.77054 1.79732 1.81767 1.82460 1.83230 1.83676 1.84572 1.86511 1.88353 1.89369 1.91785 1.92796 1.94052 1.94534 1.96695 1.97834 1.99243 2.01218 2.03415 2.04200 2.05042 2.05563 2.06478 2.07477 2.07985 2.08973 2.10759 2.12355 2.13744 2.14477 2.16022 2.16726 2.18508 2.19901 2.21141 2.21792 2.25639 2.25839 2.26525 2.29668 2.30736 2.33287 2.35190 2.35627 2.36865 2.39678 2.41187 2.41835 2.42625 2.44777 2.46215 2.47382 2.48330 2.49705 2.52429 2.54300 2.59828 2.60628 2.61478 2.63447 2.67154 2.67605 2.70930 2.73100 2.73708 2.75640 2.77282 2.78389 2.79175 2.80074 2.81923 2.82204 2.82453 2.83189 2.84635 2.84846 2.86494 2.87320 2.88190 2.89372 2.90392 2.92181 2.92483 2.93037 2.94389 2.94773 2.95655 2.96778 2.98231 3.00225 3.01807 3.02554 3.03625 3.04524 3.05148 3.05619 3.06512 3.06997 3.08957 3.10175 3.10887 3.11996 3.12272 3.13226 3.15350 3.16337 3.17676 3.20593 3.21469 3.22289 3.22786 3.23591 3.24704 3.25648 3.26526 3.26769 3.28772 3.29619 3.31149 3.32396 3.32741 3.33797 3.35104 3.37297 3.38288 3.38883 3.39128 3.39809 3.41085 3.42601 3.42874 3.45687 3.45780 3.47932 3.49928 3.51083 3.51815 3.54899 3.55809 3.56456 3.58198 3.58579 3.59358 3.61916 3.62175 3.64035 3.64602 3.65654 3.66177 3.66792 3.69547 3.71622 3.72622 3.74104 3.74463 3.75769 3.77574 3.78485 3.80214 3.82109 3.82764 3.83857 3.85814 3.88104 3.88425 3.89299 3.91194 3.92958 3.96010 3.96732 4.00812 4.01765 4.02378 4.04055 4.05348 4.09480 4.10044 4.12334 4.14287 4.15997 4.16710 4.18022 4.19757 4.21171 4.21684 4.23328 4.24873 4.26250 4.27218 4.28205 4.29163 4.29865 4.31043 4.32205 4.32722 4.33270 4.34960 4.35761 4.36507 4.37102 4.37792 4.39403 4.40555 4.42171 4.42918 4.43996 4.44990 4.45369 4.46566 4.47570 4.48422 4.51967 4.53069 4.54298 4.55668 4.56589 4.57621 4.58607 4.60382 4.61625 4.62704 4.63431 4.64984 4.67889 4.70658 4.72108 4.75805 4.76846 4.77758 4.82234 4.83418 4.88244 4.90491 4.93824 4.96329 5.02731 5.10733 5.12202 5.13262 5.16238 5.20120 5.25230 5.27815 5.30059 5.34088 5.38115 5.43742 5.44284 5.46137 5.48248 5.49529 5.51140 5.53064 5.53589 5.56313 5.59313 5.60666 5.63041 5.66672 5.67235 5.68733 5.71356 5.72543 5.73638 5.75747 5.77221 5.78105 5.79470 5.80208 5.81543 5.84686 5.88048 5.89122 5.89524 5.91859 5.94361 5.98600 6.01320 6.04857 6.07879 6.10181 6.11619 6.18419 6.27575 6.30191 6.35608 6.39083 6.47152 6.58267 6.61520 6.69009 6.76179 6.85400 6.95416 7.06608 7.09616 7.13305 7.15070 7.19144 7.21291 7.25518 7.26900 7.27392 7.28298 7.30415 7.31412 7.31779 7.33564 7.36079 7.36897 7.38629 7.39349 7.42891 7.45611 7.47397 7.52618 7.54679 7.55678 7.59470 7.61394 7.63834 7.65857 7.67992 7.72703 7.77189 7.79858 7.86328 7.89371 7.94519 7.95447 7.98134 7.99665 8.00907 8.02197 8.03510 8.10011 8.17090 8.17652 8.20298 8.22253 8.28789 8.31720 8.36706 8.44519 8.49309 8.53987 8.57587 8.60662 8.64725 8.77977 9.39826 10.35431 10.60186 10.78069 11.18902 11.30992 14.43227 14.44968 14.45694 14.46221 14.47740 14.49352 14.54180 14.59463 14.60002 14.63881 14.65084 14.72215 14.83151 14.90176 14.95410 14.98983 15.04202 15.14703 15.20959 15.35992 24.16151 24.23115 24.34927 24.43280 24.53919 24.98358 25.02958 25.22131 25.43528 25.44251 25.84070 36.12116 50.23972 50.30023 50.32236 50.52287 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.666955 -0.701226 -0.741400 -0.680853 -0.837715 0.273498 0.502046 0.431310 -0.233859 -0.199205 0.499229 -0.311161 -0.183760 -0.235014 1.136254 -0.077211 0.161049 0.163254 0.160624 0.153640 0.157422 0.155498 0.148391 0.138312 0.128295 0.222356 0.136562 0.138776 0.161840 -0.00000 -1.3499 -1.4566 1.4795 2.4765 -79.0490 -85.0532 -96.7659 0.1802 -6.0526 -1.4723 7.9070 1.9028 -9.8098 0.1802 -6.0526 -1.4723 -86.2656 -7.6171 9.0991 7.8180 -20.6636 14.4111 -4.6288 -10.1892 -4.3860 -2.4449 -2648.5258 -1558.9826 -368.5572 60.7403 -62.5775 -15.1980 -18.8914 -14.9148 2.9221 -714.5580 -535.8934 -356.9210 -8.7419 -8.9230 -13.9478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 VALENTIN 2023-10-13T00:00:00.000 0 Single Point Bendiocarb/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9632576 RMSD=1.870e-09 Dipole=-0.5652711,0.5845563,-0.536725 Quadrupole=6.2978744,1.4682991,-7.7661735,-0.2595628,3.8253082,-0.7588621 PG=C01 [X(C11H13N1O4)] 0 0.5753930087 1.0039654251 -0.5644122244 0 2.7569401222 0.3945890613 -0.0850997842 0 -1.670006952 -0.924735212 -0.6928558624 0 -1.8562153244 0.2373687927 1.2763109113 0 -3.5286421782 0.2399850577 -0.2886706049 0 1.856010366 1.5391362032 -0.122113877 0 0.6486111896 -0.3411562488 -0.3538217171 0 1.9586829473 -0.719019996 -0.0808919264 0 1.6952670817 2.0948267559 1.282829813 0 2.3575619757 2.5275147886 -1.1492371053 0 -0.36195553 -1.2795989432 -0.3988315143 0 2.3190143737 -2.0353007001 0.1230706333 0 -0.0279293129 -2.6222308665 -0.1940319765 0 1.2917301035 -2.9907627641 0.0542733537 0 -2.3138743048 -0.0952524481 0.2103836569 0 -4.3987007571 1.1797020309 0.3985101714 0 2.6613576683 2.4354366416 1.6600642461 0 0.9925384954 2.9297267917 1.2719025848 0 1.3019834313 1.3180958831 1.940772805 0 2.4408141522 2.0378823178 -2.1199155673 0 1.6617739535 3.3648800167 -1.2258087819 0 3.3373833889 2.9044510776 -0.8508830345 0 3.3453276027 -2.3102694606 0.3273698095 0 -0.8199911194 -3.3595991079 -0.2266887737 0 1.529245586 -4.0356773007 0.2120632543 0 -3.7255733753 -0.0258364886 -1.240321792 0 -5.4385302225 0.9545931369 0.1564968387 0 -4.1821471868 2.217369491 0.1228148173 0 -4.2535924763 1.071645726 1.4728116586