Gaussian 16 GINC-CIBELES2-320 VALENTIN Optimization Bendiocarb/ CONF1 octanol 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 scrf=(smd,Solvent=n-Octanol) 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:.5559,1.0215,.4807;2.6989,.439,-.0814;-1.6493,-.9004,.691;-1.9422,.2827,-1.2133;-3.5002,.2784,.4507;1.8393,1.5753,.1235;.6249,-.3023,.2425;1.9175,-.6636,-.0914;2.361,2.3975,1.2749;1.7041,2.3465,-1.1703;-.3776,-1.2398,.3092;2.2703,-1.9654,-.3553;-.0516,-2.5688,.0398;1.251,-2.9199,-.2766;-2.3484,-.0641,-.1279;-4.4701,1.1562,-.1557;1.6934,3.2357,1.4733;2.4444,1.7967,2.1809;3.3435,2.8037,1.0354;1.3191,1.7123,-1.9707;1.0222,3.1868,-1.0398;2.671,2.744,-1.479;3.2855,-2.241,-.6066;-.8262,-3.3233,.0892;1.4845,-3.957,-.476;-3.7029,-.0855,1.369;-4.0819,1.5596,-1.0865;-4.6944,1.9901,.5087;-5.3989,.6273,-.3714; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509288/Gau-3295866.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509288/" chk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/octanol/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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/ CONF1 octanol 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 1.4427 1.3469 1.4395 1.3515 1.3705 1.3633 1.2098 1.3337 1.4418 1.0083 1.508 1.5123 1.3831 1.3742 1.3743 1.0898 1.0903 1.0898 1.0913 1.09 1.09 1.3947 1.3987 1.0816 1.3857 1.0824 1.0816 1.0862 1.0896 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 106.7376 107.4475 117.413 123.6954 118.4214 117.8786 105.2736 109.1468 109.1534 109.419 109.5204 113.964 110.3228 128.6572 121.0164 108.992 128.7393 122.2603 110.2663 111.1337 110.325 108.6299 107.7948 108.6019 111.2603 110.2777 110.424 108.3659 108.4945 107.9219 121.4304 120.4473 118.0487 116.6482 121.803 121.5482 120.3483 119.2146 120.435 121.6697 119.1218 119.2064 122.8624 109.8652 127.2718 110.2549 110.3607 111.1561 108.1714 108.3634 108.4488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -10.782 -128.1459 106.7032 7.2183 -173.4725 10.5732 127.7523 -106.6632 -6.5014 174.5485 65.5401 -117.6403 6.8262 -173.4269 179.9238 -0.3433 0.7274 -179.5398 -5.4214 -124.8618 114.7696 173.7791 54.3388 -66.0298 -62.5586 57.9601 178.4828 -177.2715 -56.7528 63.7699 59.7442 -179.7371 -59.2144 -57.3979 62.8795 -177.935 57.3739 177.6513 -63.1633 -179.6971 -59.4197 59.7658 -0.487 178.5446 -179.8576 -0.8259 -1.8881 -178.7815 177.356 0.4626 179.1252 -0.5826 0.2991 -179.4087 -176.5407 2.9285 0.3846 179.8537 0.5637 -179.9622 -179.7277 -0.2536 -0.9167 179.6096 179.6207 0.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1150.9093543160 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= 1.48D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 5.84D-07 NBFU= 429 Berny optimization. local minimum Step number 30 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00264 0.00336 0.00449 0.00620 0.00708 0.01650 0.02168 0.02205 0.02221 0.02265 0.02279 0.02307 0.02322 0.02382 0.02438 0.02927 0.04745 0.05893 0.05911 0.05928 0.05964 0.07626 0.08068 0.08243 0.08691 0.09588 0.14497 0.14796 0.15495 0.15841 0.15959 0.16000 0.16003 0.16006 0.16017 0.16023 0.16110 0.16546 0.16703 0.18319 0.20148 0.21971 0.22013 0.23003 0.23751 0.24785 0.24921 0.25188 0.26913 0.28879 0.30888 0.31654 0.32582 0.34689 0.34804 0.34811 0.34815 0.34838 0.34847 0.35130 0.35332 0.35683 0.35742 0.35812 0.35871 0.37024 0.39732 0.42068 0.43211 0.45396 0.46863 0.47525 0.47829 0.49004 0.50134 0.50899 0.52733 0.54718 0.61362 0.98929 -1.86179466e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.77332 2.57494 2.76585 2.58929 2.62784 2.61317 2.30342 2.53051 2.75288 1.90777 2.84988 2.86068 2.62665 2.60878 2.60817 2.06337 2.06263 2.06344 2.06408 2.06336 2.06360 2.64324 2.65549 2.04597 2.63267 2.04721 2.04751 2.06535 2.05827 2.06494 1.85486 1.86662 2.04873 2.12039 2.06686 2.09576 1.83091 1.90093 1.89976 1.90400 1.90479 2.01456 1.93263 2.24518 2.10526 1.90665 2.24088 2.13540 1.91434 1.91789 1.91413 1.90882 1.89989 1.90862 1.91670 1.91525 1.91496 1.90370 1.90765 1.90546 2.11753 2.09644 2.06762 2.03890 2.11644 2.12785 2.09920 2.06867 2.11532 2.11992 2.08102 2.08221 2.15277 1.92554 2.20479 1.93748 1.88906 1.93573 1.90164 1.89833 1.90102 -0.23174 -2.26816 1.80505 0.15283 -3.00584 0.23014 2.26445 -1.80319 -0.14520 3.02044 1.17654 -2.02677 0.12799 -3.02612 -3.12290 0.00571 0.03886 -3.11571 -1.07062 3.12635 1.04193 2.05047 -0.03574 -2.12016 -1.10054 0.99842 3.09700 -3.08974 -0.99077 1.10780 1.04192 3.14088 -1.04372 -0.99167 1.10081 -3.08882 0.99733 3.08981 -1.09983 -3.13475 -1.04227 1.05128 -0.00552 3.11376 -3.13161 -0.01233 -0.03329 -3.11416 3.08974 0.00887 3.11973 -0.02105 0.00502 -3.13576 -3.08039 0.06288 0.00123 -3.13868 0.00530 3.13792 -3.13712 -0.00449 -0.00847 -3.14109 3.13139 -0.00123 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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2.12041 2.06685 2.09575 1.83092 1.90094 1.89975 1.90400 1.90479 2.01455 1.93262 2.24517 2.10527 1.90665 2.24088 2.13540 1.91435 1.91789 1.91413 1.90882 1.89989 1.90862 1.91669 1.91526 1.91497 1.90370 1.90764 1.90546 2.11755 2.09642 2.06761 2.03890 2.11645 2.12784 2.09920 2.06867 2.11531 2.11992 2.08102 2.08222 2.15277 1.92552 2.20481 1.93748 1.88904 1.93571 1.90162 1.89835 1.90105 -0.23171 -2.26813 1.80508 0.15280 -3.00587 0.23011 2.26442 -1.80322 -0.14519 3.02045 1.17633 -2.02698 0.12823 -3.02591 -3.12275 0.00583 0.03901 -3.11560 -1.07095 3.12605 1.04162 2.05015 -0.03604 -2.12047 -1.10055 0.99841 3.09699 -3.08976 -0.99079 1.10778 1.04190 3.14086 -1.04375 -0.99169 1.10078 -3.08884 0.99730 3.08978 -1.09984 -3.13477 -1.04230 1.05127 -0.00552 3.11377 -3.13160 -0.01232 -0.03330 -3.11417 3.08972 0.00886 3.11973 -0.02105 0.00501 -3.13576 -3.08038 0.06288 0.00125 -3.13868 0.00530 3.13792 -3.13711 -0.00450 -0.00848 -3.14109 3.13140 -0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000551 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.979734e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 1.4676 1.3626 1.4636 1.3702 1.3906 1.3828 1.2189 1.3391 1.4568 1.0095 1.5081 1.5138 1.39 1.3805 1.3802 1.0919 1.0915 1.0919 1.0923 1.0919 1.092 1.3987 1.4052 1.0827 1.3931 1.0833 1.0835 1.0929 1.0892 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 106.2755 106.9497 117.3838 121.4893 118.4222 120.0783 104.9035 108.9155 108.8483 109.091 109.1367 115.4255 110.7313 128.6391 120.6225 109.243 128.393 122.3495 109.6836 109.8873 109.6716 109.3676 108.8558 109.3558 109.8191 109.7358 109.7192 109.074 109.3 109.1746 121.3255 120.1169 118.4659 116.8203 121.2629 121.9168 120.2753 118.5259 121.1987 121.4622 119.2337 119.3021 123.3449 110.3253 126.3254 111.0093 108.235 110.9093 108.9557 108.7665 108.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.2779 -129.956 103.4215 8.7565 -172.2222 13.1859 129.7433 -103.3153 -8.3195 173.0583 67.4107 -116.1253 7.3331 -173.3841 -178.9291 0.3272 2.2265 -178.5172 -61.3422 179.1266 59.6982 117.4833 -2.0479 -121.4763 -63.0563 57.2054 177.4451 -177.0288 -56.7671 63.4725 59.6977 179.9594 -59.801 -56.8182 63.0718 -176.9763 57.1428 177.0328 -63.0153 -179.6079 -59.7178 60.234 -0.3164 178.4053 -179.428 -0.7063 -1.9073 -178.4281 177.029 0.5082 178.7476 -1.2059 0.2875 -179.666 -176.4934 3.603 0.0708 -179.8329 0.3034 179.7895 -179.7434 -0.2573 -0.4855 -179.9712 179.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0250586011 PCM SMD-Coulomb. 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2.111467 5.983311 5.334739 6.625070 6.691530 5.828810 5.051682 7.551711 6.192267 7.335323 2.778495 1.092936 6.198116 7.046412 7.621536 5.610379 5.228046 6.856735 8.559259 6.336634 8.234767 2.858463 0.000000 5.932984 8.156568 4.300295 3.882210 2.074001 7.239296 6.201340 7.563942 7.885586 7.329001 5.587767 8.338625 6.566014 7.869173 3.312339 1.089187 7.428666 8.040092 8.897008 7.095894 6.818891 8.395231 9.401711 6.446478 8.668692 2.309414 1.776012 0.000000 5.669715 7.659961 4.011790 2.867001 2.110073 6.885923 5.737842 6.986157 7.825493 6.746768 5.080358 7.637377 5.907362 7.132908 2.766368 1.092719 7.517152 8.111273 8.764210 6.274352 6.354000 7.788747 8.659581 5.781529 7.870872 2.876040 1.776786 1.775445 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:.6147,-.9878,-.4779;2.7549,-.2946,.1051;-1.6771,.8593,-.761;-2.0058,-.255,1.2142;-3.5155,-.382,-.4938;1.9261,-1.4906,-.0522;.6316,.3568,-.258;1.9087,.7829,.0874;2.5012,-2.3482,-1.1514;1.7763,-2.1709,1.2919;-.4081,1.2597,-.3574;2.2042,2.1089,.3311;-.143,2.6112,-.1132;1.1446,3.0253,.2204;-2.3832,.0296,.0906;-4.4573,-1.2508,.1992;1.8605,-3.2175,-1.3129;2.5685,-1.7714,-2.0756;3.4974,-2.6922,-.8661;1.3477,-1.4729,2.0144;1.1163,-3.0354,1.196;2.7538,-2.5035,1.6474;3.2067,2.4221,.5938;-.9587,3.3201,-.1882;1.3322,4.076,.4068;-3.7001,-.0903,-1.4425;-3.9924,-2.2055,.4578;-5.3013,-1.4363,-.4638;-4.8228,-.7785,1.1143; 0.7736995 0.4118591 0.3009645 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= 1.55D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.22D-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 -7.00614828e-01 -6.85802897e-01 -9.86681652e-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 -0.011105031 0.008208700 0.005554098 0.015944080 0.002016464 -0.001531286 -0.004826348 -0.006037659 0.011605972 0.003802392 0.005212034 -0.015185708 -0.004529675 0.000658167 0.004499545 0.003316476 0.014481606 -0.000662374 -0.001797334 -0.006369989 -0.000659208 -0.002118100 -0.008407335 -0.001302105 0.001997906 0.003050193 0.003783245 -0.000379657 0.003179299 -0.005093313 0.007580295 -0.004547908 -0.002046611 0.004745688 -0.002124438 -0.000954177 -0.003517578 -0.003933367 0.001078654 0.001692484 -0.004829829 -0.001333531 -0.005397930 0.001775404 0.003441970 -0.005523902 0.004769503 -0.003274018 -0.002130116 0.000567820 -0.000576935 -0.000738633 -0.002428300 -0.000187487 0.001612202 -0.000438000 -0.001561126 -0.000505112 -0.002415710 0.001057274 -0.001581779 0.000443796 0.001530617 0.002273890 -0.000536261 0.000687546 0.000972877 0.000636202 -0.000236277 -0.001580494 0.000538142 0.000210089 0.000269269 -0.001427409 -0.000362787 0.001579400 -0.001743717 0.001723051 0.001968198 -0.000281861 -0.001413124 -0.000234360 0.001629065 0.001728501 -0.001789111 -0.001644613 -0.000520495 0.015944080 0.004471331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -782.923617276903 -782.923618539350 -0.000001262447 -782.923618547850 -0.000000008499 -782.923618552002 -0.000000004152 -782.923618552693 -0.000000000691 -782.923618552680 0.000000000013 -782.923618552784 -0.000000000105 -782.923618553 7 7.798100973853e+02 -4.114909729508e+03 1.410106684920e+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) PT91607.200S 2023-10-13T19:54:53.000 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 -0.005897 -0.017855 -0.132151 -0.404149 -0.333919 -0.522712 1.027667 0.731289 -0.323849 -0.281684 -0.738223 -1.056499 0.074143 -0.194277 0.054078 -0.258511 0.180520 0.179710 0.179893 0.181283 0.182024 0.181819 0.159246 0.155449 0.162778 0.320283 0.173162 0.161536 0.164845 -0.00000 -19.18163 -19.17021 -19.16801 -19.11107 -14.34813 -10.33198 -10.30125 -10.24553 -10.24053 -10.23996 -10.20042 -10.18102 -10.18024 -10.17883 -10.16539 -10.16299 -1.13174 -1.12257 -1.04121 -1.03443 -0.94124 -0.87085 -0.80470 -0.76856 -0.73037 -0.71731 -0.70790 -0.64442 -0.63531 -0.61273 -0.59701 -0.57735 -0.54497 -0.50854 -0.49963 -0.49155 -0.48653 -0.47541 -0.45776 -0.45371 -0.43611 -0.43007 -0.41579 -0.41436 -0.40747 -0.39835 -0.39587 -0.39112 -0.38466 -0.37795 -0.37067 -0.36634 -0.36295 -0.33024 -0.32334 -0.30276 -0.27341 -0.24968 -0.21958 -0.01424 -0.00618 0.00322 0.01664 0.01911 0.02869 0.02955 0.03713 0.03914 0.04263 0.04380 0.05358 0.05786 0.06196 0.06443 0.06780 0.07345 0.07599 0.08499 0.09119 0.09849 0.09946 0.10147 0.10771 0.11120 0.11996 0.12423 0.12578 0.13057 0.13424 0.13607 0.14115 0.14316 0.14741 0.16050 0.16467 0.16540 0.17130 0.17379 0.17781 0.18168 0.18816 0.19221 0.19662 0.19790 0.20199 0.20429 0.20836 0.21173 0.21408 0.21594 0.21971 0.22698 0.22820 0.23296 0.24043 0.24383 0.24643 0.24731 0.25473 0.25980 0.26199 0.26328 0.27211 0.27312 0.28040 0.28214 0.28696 0.29042 0.30203 0.30540 0.30683 0.31344 0.32320 0.32494 0.32774 0.33509 0.34282 0.35057 0.35836 0.36258 0.36672 0.37034 0.37865 0.38407 0.39227 0.39617 0.40346 0.42083 0.42797 0.44243 0.44673 0.45081 0.46014 0.46941 0.47186 0.48737 0.50223 0.50523 0.51532 0.52001 0.53168 0.54867 0.55486 0.55893 0.56038 0.57232 0.57888 0.59490 0.60719 0.61147 0.61662 0.62012 0.63211 0.63638 0.64076 0.64366 0.65470 0.66256 0.66933 0.67111 0.67883 0.68659 0.69659 0.70455 0.70893 0.71692 0.72054 0.73145 0.73679 0.74571 0.76368 0.77463 0.77751 0.78854 0.80027 0.81734 0.83580 0.83782 0.85589 0.86637 0.87015 0.89005 0.89516 0.90866 0.91123 0.93078 0.94712 0.96069 0.98160 0.98821 0.99218 1.00974 1.02622 1.03528 1.04993 1.06321 1.07428 1.08537 1.09545 1.12753 1.13366 1.14757 1.15517 1.16218 1.16888 1.18589 1.21143 1.22523 1.23424 1.24130 1.26094 1.27422 1.28771 1.29377 1.33318 1.34443 1.34909 1.36977 1.39208 1.41865 1.43537 1.45400 1.45704 1.46024 1.47299 1.48245 1.48828 1.50025 1.50367 1.51692 1.52303 1.54155 1.54697 1.55642 1.56091 1.57013 1.57821 1.60896 1.61274 1.62051 1.63742 1.64517 1.64796 1.66431 1.67056 1.67995 1.69962 1.71525 1.72247 1.73409 1.75260 1.76431 1.77320 1.77506 1.78892 1.80512 1.81798 1.82505 1.84283 1.86069 1.87074 1.88962 1.89298 1.91561 1.92421 1.92898 1.94733 1.95871 1.96003 1.96944 1.98320 1.98924 2.00494 2.02705 2.04345 2.06784 2.07054 2.07972 2.10045 2.13735 2.17193 2.19813 2.20603 2.21463 2.23227 2.24431 2.29835 2.31167 2.31771 2.32303 2.33614 2.36826 2.42696 2.43504 2.44327 2.49211 2.50182 2.50923 2.51481 2.52595 2.52871 2.53583 2.55390 2.56568 2.57400 2.59558 2.60635 2.63672 2.63954 2.66276 2.67312 2.68472 2.69106 2.70535 2.71003 2.73404 2.74096 2.74117 2.76916 2.77241 2.78767 2.79665 2.79794 2.84842 2.86499 2.87725 2.88434 2.91013 2.92112 2.93057 2.97086 2.97768 2.99898 3.01745 3.04033 3.06861 3.08412 3.09257 3.10312 3.10903 3.11187 3.14011 3.14415 3.18736 3.20093 3.24875 3.27037 3.31580 3.35502 3.37309 3.38689 3.40790 3.43474 3.46999 3.52549 3.55911 3.59432 3.63601 3.65619 3.70053 3.75348 3.78231 3.79094 3.80798 3.83336 3.85541 3.86207 3.87069 3.94296 4.02846 4.06775 4.07862 4.11788 4.18748 4.20584 4.21705 4.25367 4.29136 4.82025 4.84393 4.89899 5.08141 5.09979 5.12202 5.14643 5.21200 5.36659 5.42579 5.47101 5.63803 5.75579 5.86044 5.93786 23.58037 23.70828 23.84632 23.92217 23.92686 23.94163 23.96297 23.98174 24.07221 24.08769 24.18403 35.60973 49.92583 49.97008 50.00616 50.01815 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 -0.019888 -0.033426 -0.144818 -0.401170 -0.375411 -0.512807 1.001394 0.701816 -0.347192 -0.268359 -0.740175 -1.020041 0.112053 -0.209660 0.093742 -0.277796 0.182145 0.183360 0.181614 0.183890 0.183754 0.183864 0.162027 0.157952 0.166099 0.338095 0.178632 0.165396 0.174908 -0.00000 -6.81855930e-01 -6.95839250e-01 -9.46421988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7331 -1.7686 -2.4056 3.4523 -71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951 11.9722 2.5681 -14.5403 0.1484 8.7444 1.8951 -119.0347 -5.7216 -12.8161 12.4232 -31.3153 -23.7978 -3.0013 -11.9628 5.4634 1.5815 -2512.2143 -1477.1262 -378.7682 96.9257 97.7682 -15.0255 18.8957 27.7375 -0.2987 -679.6293 -536.6752 -353.7846 19.8232 12.0945 -14.7199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -782.9236186 4.326E-9 4.584E-6 8.9459013,1.8393106,-10.7852119,0.2682836,-6.4692521,1.5306237 C01 [X(C11H13N1O4)] -0.7064163 0.649978 0.9609053 -0.000002954 0.000002379 -0.000001304 -0.000007563 0.000009012 0.000001642 -0.000000664 -0.000006638 0.000003054 -0.000002643 -0.000003194 0.000012165 0.000007721 0.000000655 0.000001414 0.000012365 -0.000013743 -0.000003003 0.000002083 -0.000001887 -0.000001671 -0.000003319 -0.000002924 0.000001955 0.000000834 0.000001050 -0.000001380 0.000000497 0.000001850 -0.000001402 -0.000003270 0.000003908 0.000004898 0.000001037 -0.000000807 0.000002339 -0.000003288 -0.000000701 0.000002808 -0.000003223 -0.000003023 0.000004768 0.000001191 0.000010378 -0.000014616 -0.000010048 0.000003722 -0.000010528 0.000002775 0.000001014 -0.000003058 0.000000758 0.000000355 -0.000001471 0.000002497 -0.000001264 -0.000002286 0.000001911 -0.000005684 -0.000001229 0.000002564 -0.000002587 -0.000003729 0.000001984 -0.000003908 -0.000003262 -0.000002482 -0.000004408 0.000003441 -0.000002647 0.000000762 0.000004382 -0.000002431 -0.000001841 0.000004911 0.000000007 0.000006056 -0.000000107 0.000001159 0.000003579 -0.000000130 0.000002251 0.000005744 0.000000657 0.000002899 0.000002147 0.000000742 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:.5784,1.0414,.5238;2.7411,.43,-.0675;-1.6559,-.8825,.7502;-2.0122,.2711,-1.1974;-3.531,.3076,.5069;1.875,1.5954,.1166;.6378,-.296,.2699;1.9288,-.6733,-.0809;2.4193,2.442,1.2396;1.7087,2.3047,-1.2104;-.3736,-1.2329,.3419;2.2662,-1.9829,-.3569;-.0658,-2.5688,.0646;1.2353,-2.9342,-.274;-2.3844,-.0536,-.0831;-4.497,1.1642,-.1679;1.7514,3.2866,1.4205;2.5013,1.8442,2.1491;3.4054,2.8239,.9674;1.3045,1.6125,-1.9523;1.0218,3.1456,-1.0954;2.6765,2.6765,-1.5532;3.2789,-2.258,-.6233;-.8593,-3.3044,.1181;1.456,-3.9735,-.4862;-3.7097,-.0137,1.4471;-4.0611,2.1392,-.4001;-5.3486,1.3065,.4961;-4.8445,.7043,-1.0962; Gaussian 16 GINC-CIBELES2-320 VALENTIN Optimization Bendiocarb/ CONF1 octanol 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:.5784,1.0414,.5238;2.7411,.43,-.0675;-1.6559,-.8825,.7502;-2.0122,.2711,-1.1974;-3.531,.3076,.5069;1.875,1.5954,.1166;.6378,-.296,.2699;1.9288,-.6733,-.0809;2.4193,2.442,1.2396;1.7087,2.3047,-1.2104;-.3736,-1.2329,.3419;2.2662,-1.9829,-.3569;-.0658,-2.5688,.0646;1.2353,-2.9342,-.274;-2.3844,-.0536,-.0831;-4.497,1.1642,-.1679;1.7514,3.2866,1.4205;2.5013,1.8442,2.1491;3.4054,2.8239,.9674;1.3045,1.6125,-1.9523;1.0218,3.1456,-1.0954;2.6765,2.6765,-1.5532;3.2789,-2.258,-.6233;-.8593,-3.3044,.1181;1.456,-3.9735,-.4862;-3.7097,-.0137,1.4471;-4.0611,2.1392,-.4001;-5.3486,1.3065,.4961;-4.8445,.7043,-1.0962; Optimization Bendiocarb/ CONF1 octanol 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/octanol/CONF1/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 1.4676 1.3626 1.4636 1.3702 1.3906 1.3828 1.2189 1.3391 1.4568 1.0095 1.5081 1.5138 1.39 1.3805 1.3802 1.0919 1.0915 1.0919 1.0923 1.0919 1.092 1.3987 1.4052 1.0827 1.3931 1.0833 1.0835 1.0929 1.0892 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 106.2755 106.9497 117.3838 121.4893 118.4222 120.0783 104.9035 108.9155 108.8483 109.091 109.1367 115.4255 110.7313 128.6391 120.6225 109.243 128.393 122.3495 109.6836 109.8873 109.6716 109.3676 108.8558 109.3558 109.8191 109.7358 109.7192 109.074 109.3 109.1746 121.3255 120.1169 118.4659 116.8203 121.2629 121.9168 120.2753 118.5259 121.1987 121.4622 119.2337 119.3021 123.3449 110.3253 126.3254 111.0093 108.235 110.9093 108.9557 108.7665 108.9204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -13.2779 -129.956 103.4215 8.7565 -172.2222 13.1859 129.7433 -103.3153 -8.3195 173.0583 67.4107 -116.1253 7.3331 -173.3841 -178.9291 0.3272 2.2265 -178.5172 -61.3422 179.1266 59.6982 117.4833 -2.0479 -121.4763 -63.0563 57.2054 177.4451 -177.0288 -56.7671 63.4725 59.6977 179.9594 -59.801 -56.8182 63.0718 -176.9763 57.1428 177.0328 -63.0153 -179.6079 -59.7178 60.234 -0.3164 178.4053 -179.428 -0.7063 -1.9073 -178.4281 177.029 0.5082 178.7476 -1.2059 0.2875 -179.666 -176.4934 3.603 0.0708 -179.8329 0.3034 179.7895 -179.7434 -0.2573 -0.4855 -179.9712 179.4156 -0.0702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00204 0.00239 0.00265 0.00344 0.00461 0.01242 0.01552 0.01679 0.01734 0.01852 0.02065 0.02135 0.02303 0.02433 0.02930 0.03041 0.03878 0.04266 0.04316 0.04340 0.04478 0.06020 0.06052 0.07880 0.08369 0.09380 0.10416 0.10953 0.11067 0.11910 0.11984 0.12530 0.12785 0.12973 0.13517 0.14640 0.14966 0.16074 0.16201 0.16277 0.16949 0.18001 0.18552 0.18734 0.19068 0.19299 0.20035 0.20772 0.23480 0.24066 0.24620 0.28298 0.28944 0.29840 0.33045 0.33148 0.33369 0.33783 0.33825 0.33933 0.33992 0.34273 0.34457 0.34580 0.34728 0.35515 0.36079 0.36101 0.36591 0.36999 0.37533 0.41082 0.41322 0.45311 0.45638 0.46863 0.47642 0.51280 0.52366 0.79849 Angle between quadratic step and forces= 78.78 degrees. 1 2 0.00025052 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.77332 2.57494 2.76585 2.58929 2.62784 2.61317 2.30342 2.53051 2.75288 1.90777 2.84988 2.86068 2.62665 2.60878 2.60817 2.06337 2.06263 2.06344 2.06408 2.06336 2.06360 2.64324 2.65549 2.04597 2.63267 2.04721 2.04751 2.06535 2.05827 2.06494 1.85486 1.86662 2.04873 2.12039 2.06686 2.09576 1.83091 1.90093 1.89976 1.90400 1.90479 2.01456 1.93263 2.24518 2.10526 1.90665 2.24088 2.13540 1.91434 1.91789 1.91413 1.90882 1.89989 1.90862 1.91670 1.91525 1.91496 1.90370 1.90765 1.90546 2.11753 2.09644 2.06762 2.03890 2.11644 2.12785 2.09920 2.06867 2.11532 2.11992 2.08102 2.08221 2.15277 1.92554 2.20479 1.93748 1.88906 1.93573 1.90164 1.89833 1.90102 -0.23174 -2.26816 1.80505 0.15283 -3.00584 0.23014 2.26445 -1.80319 -0.14520 3.02044 1.17654 -2.02677 0.12799 -3.02612 -3.12290 0.00571 0.03886 -3.11571 -1.07062 3.12635 1.04193 2.05047 -0.03574 -2.12016 -1.10054 0.99842 3.09700 -3.08974 -0.99077 1.10780 1.04192 3.14088 -1.04372 -0.99167 1.10081 -3.08882 0.99733 3.08981 -1.09983 -3.13475 -1.04227 1.05128 -0.00552 3.11376 -3.13161 -0.01233 -0.03329 -3.11416 3.08974 0.00887 3.11973 -0.02105 0.00502 -3.13576 -3.08039 0.06288 0.00123 -3.13868 0.00530 3.13792 -3.13712 -0.00449 -0.00847 -3.14109 3.13139 -0.00123 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00005 -0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00040 -0.00041 0.00031 0.00027 0.00017 0.00012 0.00021 0.00016 -0.00055 -0.00052 -0.00053 -0.00059 -0.00056 -0.00057 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00008 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00005 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 -0.00008 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00005 -0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00040 -0.00041 0.00031 0.00027 0.00017 0.00012 0.00021 0.00016 -0.00055 -0.00052 -0.00053 -0.00059 -0.00056 -0.00057 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00011 -0.00010 -0.00010 -0.00008 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00005 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 2.77335 2.57494 2.76578 2.58930 2.62782 2.61321 2.30340 2.53051 2.75291 1.90776 2.84989 2.86069 2.62665 2.60879 2.60817 2.06337 2.06264 2.06344 2.06409 2.06336 2.06360 2.64324 2.65549 2.04597 2.63267 2.04721 2.04751 2.06535 2.05827 2.06492 1.85485 1.86665 2.04875 2.12042 2.06684 2.09574 1.83092 1.90093 1.89974 1.90401 1.90481 2.01455 1.93262 2.24518 2.10526 1.90664 2.24087 2.13542 1.91435 1.91789 1.91413 1.90883 1.89989 1.90861 1.91668 1.91526 1.91497 1.90371 1.90764 1.90546 2.11757 2.09640 2.06761 2.03889 2.11645 2.12784 2.09921 2.06866 2.11531 2.11991 2.08102 2.08222 2.15277 1.92551 2.20482 1.93749 1.88903 1.93570 1.90162 1.89836 1.90105 -0.23170 -2.26813 1.80509 0.15279 -3.00591 0.23011 2.26442 -1.80320 -0.14519 3.02047 1.17614 -2.02718 0.12830 -3.02586 -3.12274 0.00583 0.03907 -3.11555 -1.07117 3.12583 1.04140 2.04988 -0.03631 -2.12073 -1.10061 0.99836 3.09693 -3.08982 -0.99085 1.10772 1.04181 3.14079 -1.04383 -0.99177 1.10071 -3.08890 0.99723 3.08970 -1.09990 -3.13483 -1.04235 1.05123 -0.00551 3.11375 -3.13157 -0.01231 -0.03330 -3.11415 3.08970 0.00884 3.11970 -0.02107 0.00501 -3.13576 -3.08036 0.06290 0.00125 -3.13867 0.00530 3.13792 -3.13712 -0.00450 -0.00848 -3.14109 3.13140 -0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001339 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.954185e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 1.4676 1.3626 1.4636 1.3702 1.3906 1.3828 1.2189 1.3391 1.4568 1.0095 1.5081 1.5138 1.39 1.3805 1.3802 1.0919 1.0915 1.0919 1.0923 1.0919 1.092 1.3987 1.4052 1.0827 1.3931 1.0833 1.0835 1.0929 1.0892 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 106.2755 106.9497 117.3838 121.4893 118.4222 120.0783 104.9035 108.9155 108.8483 109.091 109.1367 115.4255 110.7313 128.6391 120.6225 109.243 128.393 122.3495 109.6836 109.8873 109.6716 109.3676 108.8558 109.3558 109.8191 109.7358 109.7192 109.074 109.3 109.1746 121.3255 120.1169 118.4659 116.8203 121.2629 121.9168 120.2753 118.5259 121.1987 121.4622 119.2337 119.3021 123.3449 110.3253 126.3254 111.0093 108.235 110.9093 108.9557 108.7665 108.9204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.2779 -129.956 103.4215 8.7565 -172.2222 13.1859 129.7433 -103.3153 -8.3195 173.0583 67.4107 -116.1253 7.3331 -173.3841 -178.9291 0.3272 2.2265 -178.5172 -61.3422 179.1266 59.6982 117.4833 -2.0479 -121.4763 -63.0563 57.2054 177.4451 -177.0288 -56.7671 63.4725 59.6977 179.9594 -59.801 -56.8182 63.0718 -176.9763 57.1428 177.0328 -63.0153 -179.6079 -59.7178 60.234 -0.3164 178.4053 -179.428 -0.7063 -1.9073 -178.4281 177.029 0.5082 178.7476 -1.2059 0.2875 -179.666 -176.4934 3.603 0.0708 -179.8329 0.3034 179.7895 -179.7434 -0.2573 -0.4855 -179.9712 179.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1142.0900827991 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 -0.0250627513 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.323977 0.000000 2.957116 4.660985 0.000000 3.204244 4.888373 2.291509 0.000000 4.174442 6.299575 2.234229 2.283136 0.000000 1.467576 1.463627 4.359812 4.311666 5.570927 0.000000 1.362598 2.250509 2.415712 3.081803 4.218985 2.265241 0.000000 2.264850 1.370191 3.685669 4.203617 5.578288 2.277922 1.389965 0.000000 2.421374 2.420826 5.281928 5.503669 6.363864 1.508089 3.407450 3.419015 0.000000 2.425045 2.426210 5.032140 4.240406 5.864474 1.513807 3.178332 3.192664 2.554655 0.000000 2.472165 3.554437 1.390592 2.704941 3.517076 3.620155 1.380505 2.406792 4.702195 4.388610 0.000000 3.573589 2.476148 4.221246 4.908349 6.292858 3.630579 2.426918 1.380187 4.706581 4.407131 2.831802 0.000000 3.695909 4.109658 2.417058 3.666959 4.525202 4.594548 2.388097 2.755440 5.715333 5.340965 1.398741 2.441125 0.000000 4.107715 3.691619 3.690128 4.655428 5.816923 4.591153 2.759122 2.372705 5.709332 5.342959 2.421195 1.405225 1.393147 0.000000 3.216437 5.148326 1.382830 1.218920 1.339089 4.571780 3.052439 4.357520 5.572529 4.856546 2.369576 5.042363 3.424098 4.629973 0.000000 5.123787 7.275969 3.619935 2.834043 1.456762 6.392878 5.356355 6.683953 7.172807 6.395202 4.796734 7.461959 5.798740 7.047499 2.439920 0.000000 2.687194 3.369592 5.425877 5.487394 6.132931 2.139120 3.924175 4.238740 1.091890 2.808454 5.109259 5.584965 6.279107 6.468096 5.524705 6.787482 0.000000 2.642722 2.640281 5.164695 5.834920 6.437958 2.141400 3.403614 3.411542 1.091499 3.482346 4.582503 4.580591 5.514557 5.505206 5.696908 7.403227 1.781589 0.000000 3.371329 2.691275 6.276985 6.368158 7.393052 2.138994 4.228419 3.938235 1.091924 2.809063 5.579320 5.114335 6.476541 6.277406 6.550183 8.154209 1.776280 1.781487 0.000000 2.642747 2.648467 4.721404 3.656429 5.579603 2.146133 3.004122 3.019417 3.481261 1.092266 4.021804 4.049286 4.840304 4.847014 4.458423 6.086241 3.791847 4.278764 3.795489 0.000000 2.691862 3.374502 5.177044 4.180722 5.599073 2.144794 3.722420 4.054202 2.810787 1.091884 4.814984 5.328757 5.931572 6.138779 4.781416 5.936627 2.623348 3.796055 3.168622 1.778969 0.000000 3.374870 2.694096 6.061510 5.281764 6.956256 2.144678 4.039304 3.734758 2.814467 1.092011 5.308274 4.827987 6.136059 5.932417 5.935322 7.460987 3.173528 3.798829 2.628009 1.781568 1.779873 0.000000 4.415256 2.797042 5.303777 5.892534 7.364397 4.167359 3.409150 2.151300 5.128292 4.860934 3.914432 1.082680 3.428780 2.180723 6.101178 8.507849 6.103543 5.011860 5.326519 4.543693 5.875098 5.057370 0.000000 4.595408 5.190714 2.626737 3.980482 4.509539 5.611076 3.363778 3.838712 6.710330 6.310466 2.139482 3.426488 1.083336 2.162886 3.596449 5.769159 7.207902 6.475118 7.514318 5.757090 6.827462 7.146114 4.332345 0.000000 5.190355 4.606286 4.557063 5.527338 6.647162 5.617066 3.842550 3.358426 6.713078 6.324923 3.397687 2.153084 2.142973 1.083496 5.502497 7.869946 7.512159 6.471735 7.219259 5.777162 7.158357 6.844780 2.506918 2.484668 0.000000 4.511479 6.641076 2.336356 3.155302 1.009546 5.962196 4.512906 5.878957 6.605922 6.465008 3.719861 6.545441 4.660234 5.995300 2.024655 2.148369 6.380939 6.520854 7.675050 6.272314 6.231592 7.551376 7.626468 4.551844 6.789822 0.000000 4.856332 7.021583 4.029774 2.885025 2.111467 5.983311 5.334739 6.625070 6.691530 5.828810 5.051682 7.551711 6.192267 7.335323 2.778495 1.092936 6.198116 7.046412 7.621536 5.610379 5.228046 6.856735 8.559259 6.336634 8.234767 2.858463 0.000000 5.932984 8.156568 4.300295 3.882210 2.074001 7.239296 6.201340 7.563942 7.885586 7.329001 5.587767 8.338625 6.566014 7.869173 3.312339 1.089187 7.428666 8.040092 8.897008 7.095894 6.818891 8.395231 9.401711 6.446478 8.668692 2.309414 1.776012 0.000000 5.669715 7.659961 4.011790 2.867001 2.110073 6.885923 5.737842 6.986157 7.825493 6.746768 5.080358 7.637377 5.907362 7.132908 2.766368 1.092719 7.517152 8.111273 8.764210 6.274352 6.354000 7.788747 8.659581 5.781529 7.870872 2.876040 1.776786 1.775445 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:.6147,-.9878,-.4779;2.7549,-.2946,.1051;-1.6771,.8593,-.761;-2.0058,-.255,1.2142;-3.5155,-.382,-.4938;1.9261,-1.4906,-.0522;.6316,.3568,-.258;1.9087,.7829,.0874;2.5012,-2.3482,-1.1514;1.7763,-2.1709,1.2919;-.4081,1.2597,-.3574;2.2042,2.1089,.3311;-.143,2.6112,-.1132;1.1446,3.0253,.2204;-2.3832,.0296,.0906;-4.4573,-1.2508,.1992;1.8605,-3.2175,-1.3129;2.5685,-1.7714,-2.0756;3.4974,-2.6922,-.8661;1.3477,-1.4729,2.0144;1.1163,-3.0354,1.196;2.7538,-2.5035,1.6474;3.2067,2.4221,.5938;-.9587,3.3201,-.1882;1.3322,4.076,.4068;-3.7001,-.0903,-1.4425;-3.9924,-2.2055,.4578;-5.3013,-1.4363,-.4638;-4.8228,-.7785,1.1143; 0.7736995 0.4118591 0.3009645 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= 1.55D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.22D-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 -782.923618552695 -782.923618553 1 7.798100979314e+02 -4.114909730329e+03 1.410106685195e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 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= 1.64D+02 6.87D+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= 3.16D+01 1.39D+00. 87 vectors produced by pass 2 Test12= 2.43D-14 1.11D-09 XBig12= 1.86D-01 3.49D-02. 87 vectors produced by pass 3 Test12= 2.43D-14 1.11D-09 XBig12= 7.78D-04 3.36D-03. 87 vectors produced by pass 4 Test12= 2.43D-14 1.11D-09 XBig12= 2.17D-06 1.45D-04. 78 vectors produced by pass 5 Test12= 2.43D-14 1.11D-09 XBig12= 3.15D-09 3.55D-06. 31 vectors produced by pass 6 Test12= 2.43D-14 1.11D-09 XBig12= 3.80D-12 1.63D-07. 3 vectors produced by pass 7 Test12= 2.43D-14 1.11D-09 XBig12= 5.85D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-15 Solved reduced A of dimension 547 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.525 1.791 228.523 14.422 2.984 149.674 240.864 -0.064 244.158 22.913 4.842 169.246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30964.400S 2023-10-13T20:16:33.000 -19.18163 -19.17021 -19.16801 -19.11107 -14.34813 -10.33198 -10.30125 -10.24553 -10.24053 -10.23996 -10.20042 -10.18102 -10.18024 -10.17883 -10.16539 -10.16299 -1.13174 -1.12257 -1.04121 -1.03443 -0.94124 -0.87085 -0.80470 -0.76856 -0.73037 -0.71731 -0.70790 -0.64442 -0.63531 -0.61273 -0.59701 -0.57735 -0.54497 -0.50854 -0.49963 -0.49155 -0.48653 -0.47541 -0.45776 -0.45371 -0.43611 -0.43007 -0.41579 -0.41436 -0.40747 -0.39835 -0.39587 -0.39112 -0.38466 -0.37795 -0.37067 -0.36634 -0.36295 -0.33024 -0.32334 -0.30276 -0.27341 -0.24968 -0.21958 -0.01424 -0.00618 0.00322 0.01664 0.01911 0.02869 0.02955 0.03713 0.03914 0.04263 0.04380 0.05358 0.05786 0.06196 0.06443 0.06780 0.07345 0.07599 0.08499 0.09119 0.09849 0.09946 0.10147 0.10771 0.11120 0.11996 0.12423 0.12578 0.13057 0.13424 0.13607 0.14115 0.14316 0.14741 0.16050 0.16467 0.16540 0.17130 0.17379 0.17781 0.18168 0.18816 0.19221 0.19662 0.19790 0.20199 0.20429 0.20836 0.21173 0.21408 0.21594 0.21971 0.22698 0.22820 0.23296 0.24043 0.24383 0.24643 0.24731 0.25473 0.25980 0.26199 0.26328 0.27211 0.27312 0.28040 0.28214 0.28696 0.29042 0.30203 0.30540 0.30683 0.31344 0.32320 0.32494 0.32774 0.33509 0.34282 0.35057 0.35836 0.36258 0.36672 0.37034 0.37865 0.38407 0.39227 0.39617 0.40346 0.42083 0.42797 0.44243 0.44673 0.45081 0.46014 0.46941 0.47186 0.48737 0.50223 0.50523 0.51532 0.52001 0.53168 0.54867 0.55486 0.55893 0.56038 0.57232 0.57888 0.59490 0.60719 0.61147 0.61662 0.62012 0.63211 0.63638 0.64076 0.64366 0.65470 0.66256 0.66933 0.67111 0.67883 0.68659 0.69659 0.70455 0.70893 0.71692 0.72054 0.73145 0.73679 0.74571 0.76368 0.77463 0.77751 0.78854 0.80027 0.81734 0.83580 0.83782 0.85589 0.86637 0.87015 0.89005 0.89516 0.90866 0.91123 0.93078 0.94712 0.96069 0.98160 0.98821 0.99218 1.00974 1.02622 1.03528 1.04993 1.06321 1.07428 1.08537 1.09545 1.12753 1.13366 1.14757 1.15517 1.16218 1.16888 1.18589 1.21143 1.22523 1.23424 1.24130 1.26094 1.27422 1.28771 1.29377 1.33318 1.34443 1.34909 1.36977 1.39208 1.41865 1.43537 1.45400 1.45704 1.46024 1.47299 1.48245 1.48828 1.50025 1.50367 1.51692 1.52303 1.54155 1.54697 1.55642 1.56091 1.57013 1.57821 1.60896 1.61274 1.62051 1.63742 1.64517 1.64796 1.66431 1.67056 1.67995 1.69962 1.71525 1.72247 1.73409 1.75260 1.76431 1.77320 1.77506 1.78892 1.80512 1.81798 1.82505 1.84283 1.86069 1.87074 1.88962 1.89298 1.91561 1.92421 1.92898 1.94733 1.95871 1.96003 1.96944 1.98320 1.98924 2.00494 2.02705 2.04345 2.06784 2.07054 2.07972 2.10045 2.13735 2.17193 2.19813 2.20603 2.21463 2.23227 2.24431 2.29835 2.31167 2.31771 2.32303 2.33614 2.36826 2.42696 2.43504 2.44327 2.49211 2.50182 2.50923 2.51481 2.52595 2.52871 2.53583 2.55390 2.56568 2.57400 2.59558 2.60635 2.63672 2.63954 2.66276 2.67312 2.68472 2.69106 2.70535 2.71003 2.73404 2.74096 2.74117 2.76916 2.77241 2.78767 2.79665 2.79794 2.84842 2.86499 2.87725 2.88434 2.91013 2.92112 2.93057 2.97086 2.97768 2.99898 3.01745 3.04033 3.06861 3.08412 3.09257 3.10312 3.10903 3.11187 3.14011 3.14415 3.18736 3.20093 3.24875 3.27037 3.31580 3.35502 3.37309 3.38689 3.40790 3.43474 3.46999 3.52549 3.55911 3.59432 3.63601 3.65619 3.70053 3.75348 3.78231 3.79094 3.80798 3.83336 3.85541 3.86207 3.87069 3.94296 4.02846 4.06775 4.07862 4.11788 4.18748 4.20584 4.21705 4.25367 4.29136 4.82025 4.84393 4.89899 5.08141 5.09979 5.12202 5.14643 5.21200 5.36659 5.42579 5.47101 5.63803 5.75579 5.86044 5.93786 23.58037 23.70828 23.84632 23.92217 23.92686 23.94163 23.96297 23.98174 24.07221 24.08769 24.18403 35.60973 49.92583 49.97008 50.00616 50.01815 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 -0.019888 -0.033426 -0.144818 -0.401170 -0.375411 -0.512807 1.001395 0.701815 -0.347192 -0.268359 -0.740175 -1.020041 0.112052 -0.209660 0.093742 -0.277796 0.182145 0.183360 0.181614 0.183890 0.183754 0.183864 0.162027 0.157952 0.166099 0.338095 0.178632 0.165396 0.174908 -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 -0.019888 -0.033426 -0.144818 -0.401170 -0.037316 -0.512807 1.001395 0.701815 0.199928 0.283149 -0.740175 -0.858014 0.270004 -0.043561 0.093742 0.241141 -0.00000 -6.81856486e-01 -6.95838900e-01 -9.46422835e-01 2.21525171e+02 1.79131143e+00 2.28523497e+02 1.44223895e+01 2.98384803e+00 1.49674398e+02 -5.9426 -1.4641 0.0001 0.0007 0.0008 9.7190 29.6574 42.8210 54.9486 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 29.3175 42.4440 54.8433 65.5599 70.6281 136.2682 145.9145 215.3744 227.0412 242.8342 257.4591 272.0006 303.6879 319.6593 360.1675 361.1808 392.8328 405.7222 508.8263 521.3661 541.2397 557.7544 580.0017 613.0814 650.4286 714.2042 730.7027 754.0806 769.1472 786.2291 801.9790 821.2628 862.7667 885.5296 930.1946 945.7435 964.6628 987.8883 1010.2898 1035.8630 1066.1858 1103.4627 1130.3187 1155.3884 1176.0454 1197.2122 1221.9294 1236.4576 1249.0394 1268.1972 1269.7675 1282.4107 1390.4991 1410.2193 1416.4207 1456.7395 1462.9275 1465.8072 1474.1803 1481.1166 1483.4379 1488.9806 1496.7464 1509.8509 1539.1812 1642.7973 1661.7877 1733.5220 3037.5817 3041.2292 3047.0868 3094.9134 3119.7706 3120.5280 3126.3088 3127.0019 3142.3208 3182.2645 3197.2716 3205.0636 3623.1018 3.9302 4.3360 4.4941 1.5233 3.2904 2.3662 4.0399 1.6666 1.5912 3.4676 3.8238 1.2844 5.3084 2.7523 4.9124 4.2096 2.1592 1.4353 3.9132 4.1391 4.2761 5.0052 4.7395 6.1401 5.6808 6.7556 1.7252 7.3198 7.9477 4.1873 4.4521 4.8913 5.9107 1.4678 3.7876 1.4544 1.2885 2.0797 1.3203 4.1642 1.8492 3.7826 2.4533 1.2807 1.3351 1.7398 2.6140 2.7749 3.1624 2.9291 2.2197 3.0981 4.3618 1.3812 1.2882 1.1928 1.0426 1.0518 1.0372 1.0943 1.0495 2.5816 1.2394 3.0357 1.9042 9.3988 8.1806 10.3847 1.0351 1.0343 1.0349 1.1059 1.1040 1.1039 1.1045 1.1034 1.1023 1.0880 1.0930 1.0965 1.0791 0.0020 0.0046 0.0080 0.0039 0.0097 0.0259 0.0507 0.0455 0.0483 0.1205 0.1493 0.0560 0.2884 0.1657 0.3755 0.3235 0.1963 0.1392 0.5969 0.6629 0.7380 0.9174 0.9394 1.3598 1.4160 2.0303 0.5427 2.4524 2.7702 1.5250 1.6871 1.9438 2.5922 0.6781 1.9309 0.7665 0.7064 1.1958 0.7940 2.6326 1.2385 2.7137 1.8467 1.0073 1.0879 1.4692 2.2995 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -782.9236186 3.673E-9 4.572E-6 0.2287537 0.2442107 -782.6794079 -782.6784637 -782.7387992 8.9459067,1.8393092,-10.7852159,0.2682843,-6.469258,1.5306253 C01 [X(C11H13N1O4)] -0.7064169 0.6499776 0.9609061 -0.8258634 -0.3121623 0.110538 -0.462003 -2.1569522 -0.1477649 0.071356 -0.198925 -0.4839732 -1.0101716 -0.5609408 -0.0081404 -0.4938595 -2.1170371 -0.0650879 -0.0093629 -0.0945031 -0.4239352 -2.0783404 0.7802248 -0.0680693 1.103947 -0.978888 0.2509596 -0.1946449 0.3284518 -0.7137767 -1.0154207 0.1102785 0.2953313 0.1307935 -0.692908 0.3080725 0.3255525 0.2545802 -1.5343073 -1.5818142 0.3727422 0.301216 0.3712129 -0.690119 -0.0620034 0.3956168 -0.1191068 -0.7446417 1.0529972 0.2609254 0.0228304 0.3029622 1.9045452 -0.0382215 -0.007594 -0.0950556 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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:.5784,1.0414,.5238;2.7411,.43,-.0675;-1.6559,-.8825,.7502;-2.0122,.2711,-1.1974;-3.531,.3076,.5069;1.875,1.5954,.1166;.6378,-.296,.2699;1.9288,-.6733,-.0809;2.4193,2.442,1.2396;1.7087,2.3047,-1.2104;-.3736,-1.2329,.3419;2.2662,-1.9829,-.3569;-.0658,-2.5688,.0646;1.2353,-2.9342,-.274;-2.3844,-.0536,-.0831;-4.497,1.1642,-.1679;1.7514,3.2866,1.4205;2.5013,1.8442,2.1491;3.4054,2.8239,.9674;1.3045,1.6125,-1.9523;1.0218,3.1456,-1.0954;2.6765,2.6765,-1.5532;3.2789,-2.258,-.6233;-.8593,-3.3044,.1181;1.456,-3.9735,-.4862;-3.7097,-.0137,1.4471;-4.0611,2.1392,-.4001;-5.3486,1.3065,.4961;-4.8445,.7043,-1.0962; 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 scrf=(smd,Solvent=n-Octanol) 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:.5784,1.0414,.5238;2.7411,.43,-.0675;-1.6559,-.8825,.7502;-2.0122,.2711,-1.1974;-3.531,.3076,.5069;1.875,1.5954,.1166;.6378,-.296,.2699;1.9288,-.6733,-.0809;2.4193,2.442,1.2396;1.7087,2.3047,-1.2104;-.3736,-1.2329,.3419;2.2662,-1.9829,-.3569;-.0658,-2.5688,.0646;1.2353,-2.9342,-.274;-2.3844,-.0536,-.0831;-4.497,1.1642,-.1679;1.7514,3.2866,1.4205;2.5013,1.8442,2.1491;3.4054,2.8239,.9674;1.3045,1.6125,-1.9523;1.0218,3.1456,-1.0954;2.6765,2.6765,-1.5532;3.2789,-2.258,-.6233;-.8593,-3.3044,.1181;1.456,-3.9735,-.4862;-3.7097,-.0137,1.4471;-4.0611,2.1392,-.4001;-5.3486,1.3065,.4961;-4.8445,.7043,-1.0962; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bendiocarb/ CONF1 octanol 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 1142.0900827991 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 -0.0250627513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.323977 0.000000 2.957116 4.660985 0.000000 3.204244 4.888373 2.291509 0.000000 4.174442 6.299575 2.234229 2.283136 0.000000 1.467576 1.463627 4.359812 4.311666 5.570927 0.000000 1.362598 2.250509 2.415712 3.081803 4.218985 2.265241 0.000000 2.264850 1.370191 3.685669 4.203617 5.578288 2.277922 1.389965 0.000000 2.421374 2.420826 5.281928 5.503669 6.363864 1.508089 3.407450 3.419015 0.000000 2.425045 2.426210 5.032140 4.240406 5.864474 1.513807 3.178332 3.192664 2.554655 0.000000 2.472165 3.554437 1.390592 2.704941 3.517076 3.620155 1.380505 2.406792 4.702195 4.388610 0.000000 3.573589 2.476148 4.221246 4.908349 6.292858 3.630579 2.426918 1.380187 4.706581 4.407131 2.831802 0.000000 3.695909 4.109658 2.417058 3.666959 4.525202 4.594548 2.388097 2.755440 5.715333 5.340965 1.398741 2.441125 0.000000 4.107715 3.691619 3.690128 4.655428 5.816923 4.591153 2.759122 2.372705 5.709332 5.342959 2.421195 1.405225 1.393147 0.000000 3.216437 5.148326 1.382830 1.218920 1.339089 4.571780 3.052439 4.357520 5.572529 4.856546 2.369576 5.042363 3.424098 4.629973 0.000000 5.123787 7.275969 3.619935 2.834043 1.456762 6.392878 5.356355 6.683953 7.172807 6.395202 4.796734 7.461959 5.798740 7.047499 2.439920 0.000000 2.687194 3.369592 5.425877 5.487394 6.132931 2.139120 3.924175 4.238740 1.091890 2.808454 5.109259 5.584965 6.279107 6.468096 5.524705 6.787482 0.000000 2.642722 2.640281 5.164695 5.834920 6.437958 2.141400 3.403614 3.411542 1.091499 3.482346 4.582503 4.580591 5.514557 5.505206 5.696908 7.403227 1.781589 0.000000 3.371329 2.691275 6.276985 6.368158 7.393052 2.138994 4.228419 3.938235 1.091924 2.809063 5.579320 5.114335 6.476541 6.277406 6.550183 8.154209 1.776280 1.781487 0.000000 2.642747 2.648467 4.721404 3.656429 5.579603 2.146133 3.004122 3.019417 3.481261 1.092266 4.021804 4.049286 4.840304 4.847014 4.458423 6.086241 3.791847 4.278764 3.795489 0.000000 2.691862 3.374502 5.177044 4.180722 5.599073 2.144794 3.722420 4.054202 2.810787 1.091884 4.814984 5.328757 5.931572 6.138779 4.781416 5.936627 2.623348 3.796055 3.168622 1.778969 0.000000 3.374870 2.694096 6.061510 5.281764 6.956256 2.144678 4.039304 3.734758 2.814467 1.092011 5.308274 4.827987 6.136059 5.932417 5.935322 7.460987 3.173528 3.798829 2.628009 1.781568 1.779873 0.000000 4.415256 2.797042 5.303777 5.892534 7.364397 4.167359 3.409150 2.151300 5.128292 4.860934 3.914432 1.082680 3.428780 2.180723 6.101178 8.507849 6.103543 5.011860 5.326519 4.543693 5.875098 5.057370 0.000000 4.595408 5.190714 2.626737 3.980482 4.509539 5.611076 3.363778 3.838712 6.710330 6.310466 2.139482 3.426488 1.083336 2.162886 3.596449 5.769159 7.207902 6.475118 7.514318 5.757090 6.827462 7.146114 4.332345 0.000000 5.190355 4.606286 4.557063 5.527338 6.647162 5.617066 3.842550 3.358426 6.713078 6.324923 3.397687 2.153084 2.142973 1.083496 5.502497 7.869946 7.512159 6.471735 7.219259 5.777162 7.158357 6.844780 2.506918 2.484668 0.000000 4.511479 6.641076 2.336356 3.155302 1.009546 5.962196 4.512906 5.878957 6.605922 6.465008 3.719861 6.545441 4.660234 5.995300 2.024655 2.148369 6.380939 6.520854 7.675050 6.272314 6.231592 7.551376 7.626468 4.551844 6.789822 0.000000 4.856332 7.021583 4.029774 2.885025 2.111467 5.983311 5.334739 6.625070 6.691530 5.828810 5.051682 7.551711 6.192267 7.335323 2.778495 1.092936 6.198116 7.046412 7.621536 5.610379 5.228046 6.856735 8.559259 6.336634 8.234767 2.858463 0.000000 5.932984 8.156568 4.300295 3.882210 2.074001 7.239296 6.201340 7.563942 7.885586 7.329001 5.587767 8.338625 6.566014 7.869173 3.312339 1.089187 7.428666 8.040092 8.897008 7.095894 6.818891 8.395231 9.401711 6.446478 8.668692 2.309414 1.776012 0.000000 5.669715 7.659961 4.011790 2.867001 2.110073 6.885923 5.737842 6.986157 7.825493 6.746768 5.080358 7.637377 5.907362 7.132908 2.766368 1.092719 7.517152 8.111273 8.764210 6.274352 6.354000 7.788747 8.659581 5.781529 7.870872 2.876040 1.776786 1.775445 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:.6147,-.9878,-.4779;2.7549,-.2946,.1051;-1.6771,.8593,-.761;-2.0058,-.255,1.2142;-3.5155,-.382,-.4938;1.9261,-1.4906,-.0522;.6316,.3568,-.258;1.9087,.7829,.0874;2.5012,-2.3482,-1.1514;1.7763,-2.1709,1.2919;-.4081,1.2597,-.3574;2.2042,2.1089,.3311;-.143,2.6112,-.1132;1.1446,3.0253,.2204;-2.3832,.0296,.0906;-4.4573,-1.2508,.1992;1.8605,-3.2175,-1.3129;2.5685,-1.7714,-2.0756;3.4974,-2.6922,-.8661;1.3477,-1.4729,2.0144;1.1163,-3.0354,1.196;2.7538,-2.5035,1.6474;3.2067,2.4221,.5938;-.9587,3.3201,-.1882;1.3322,4.076,.4068;-3.7001,-.0903,-1.4425;-3.9924,-2.2055,.4578;-5.3013,-1.4363,-.4638;-4.8228,-.7785,1.1143; 0.7736995 0.4118591 0.3009645 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= 1.55D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.22D-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 -782.923618552712 -782.923618553 1 7.798100963842e+02 -4.114909729453e+03 1.410106685866e+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. PT403.400S 2023-10-13T20:16:52.000 -19.18163 -19.17021 -19.16801 -19.11107 -14.34813 -10.33198 -10.30125 -10.24553 -10.24053 -10.23996 -10.20042 -10.18102 -10.18024 -10.17883 -10.16539 -10.16299 -1.13174 -1.12257 -1.04121 -1.03443 -0.94124 -0.87085 -0.80470 -0.76856 -0.73037 -0.71731 -0.70790 -0.64442 -0.63531 -0.61273 -0.59701 -0.57735 -0.54497 -0.50854 -0.49963 -0.49155 -0.48653 -0.47541 -0.45776 -0.45371 -0.43611 -0.43007 -0.41579 -0.41436 -0.40747 -0.39835 -0.39587 -0.39112 -0.38466 -0.37795 -0.37067 -0.36634 -0.36295 -0.33024 -0.32334 -0.30276 -0.27341 -0.24968 -0.21958 -0.01424 -0.00618 0.00322 0.01664 0.01911 0.02869 0.02955 0.03713 0.03914 0.04263 0.04380 0.05358 0.05786 0.06196 0.06443 0.06780 0.07345 0.07599 0.08499 0.09119 0.09849 0.09946 0.10147 0.10771 0.11120 0.11996 0.12423 0.12578 0.13057 0.13424 0.13607 0.14115 0.14316 0.14741 0.16050 0.16467 0.16540 0.17130 0.17379 0.17781 0.18168 0.18816 0.19221 0.19662 0.19790 0.20199 0.20429 0.20836 0.21173 0.21408 0.21594 0.21971 0.22698 0.22820 0.23296 0.24043 0.24383 0.24643 0.24731 0.25473 0.25980 0.26199 0.26328 0.27211 0.27312 0.28040 0.28214 0.28696 0.29042 0.30203 0.30540 0.30683 0.31344 0.32320 0.32494 0.32774 0.33509 0.34282 0.35057 0.35836 0.36258 0.36672 0.37034 0.37865 0.38407 0.39227 0.39617 0.40346 0.42083 0.42797 0.44243 0.44673 0.45081 0.46014 0.46941 0.47186 0.48737 0.50223 0.50523 0.51532 0.52001 0.53168 0.54867 0.55486 0.55893 0.56038 0.57232 0.57888 0.59490 0.60719 0.61147 0.61662 0.62012 0.63211 0.63638 0.64076 0.64366 0.65470 0.66256 0.66933 0.67111 0.67883 0.68659 0.69659 0.70455 0.70893 0.71692 0.72054 0.73145 0.73679 0.74571 0.76368 0.77463 0.77751 0.78854 0.80027 0.81734 0.83580 0.83782 0.85589 0.86637 0.87015 0.89005 0.89516 0.90866 0.91123 0.93078 0.94712 0.96069 0.98160 0.98821 0.99218 1.00974 1.02622 1.03528 1.04993 1.06321 1.07428 1.08537 1.09545 1.12753 1.13366 1.14757 1.15517 1.16218 1.16888 1.18589 1.21143 1.22523 1.23424 1.24130 1.26094 1.27422 1.28771 1.29377 1.33318 1.34443 1.34909 1.36977 1.39208 1.41865 1.43537 1.45400 1.45704 1.46024 1.47299 1.48245 1.48828 1.50025 1.50367 1.51692 1.52303 1.54155 1.54697 1.55642 1.56091 1.57013 1.57821 1.60896 1.61274 1.62051 1.63742 1.64517 1.64796 1.66431 1.67056 1.67995 1.69962 1.71525 1.72247 1.73409 1.75260 1.76431 1.77320 1.77506 1.78892 1.80512 1.81798 1.82505 1.84283 1.86069 1.87074 1.88962 1.89298 1.91561 1.92421 1.92898 1.94733 1.95871 1.96003 1.96944 1.98320 1.98924 2.00494 2.02705 2.04345 2.06784 2.07054 2.07972 2.10045 2.13735 2.17193 2.19813 2.20603 2.21463 2.23227 2.24431 2.29835 2.31167 2.31771 2.32303 2.33614 2.36826 2.42696 2.43504 2.44327 2.49211 2.50182 2.50923 2.51481 2.52595 2.52871 2.53583 2.55390 2.56568 2.57400 2.59558 2.60635 2.63672 2.63954 2.66276 2.67312 2.68472 2.69106 2.70535 2.71003 2.73404 2.74096 2.74117 2.76916 2.77241 2.78767 2.79665 2.79794 2.84842 2.86499 2.87725 2.88434 2.91013 2.92112 2.93057 2.97086 2.97768 2.99898 3.01745 3.04033 3.06861 3.08412 3.09257 3.10312 3.10903 3.11187 3.14011 3.14415 3.18736 3.20093 3.24875 3.27037 3.31580 3.35502 3.37309 3.38689 3.40790 3.43474 3.46999 3.52549 3.55911 3.59432 3.63601 3.65619 3.70053 3.75348 3.78231 3.79094 3.80798 3.83336 3.85541 3.86207 3.87069 3.94296 4.02846 4.06775 4.07862 4.11788 4.18748 4.20584 4.21705 4.25367 4.29136 4.82025 4.84393 4.89899 5.08141 5.09979 5.12202 5.14643 5.21200 5.36659 5.42579 5.47101 5.63803 5.75579 5.86044 5.93786 23.58037 23.70828 23.84632 23.92217 23.92686 23.94163 23.96297 23.98174 24.07221 24.08769 24.18403 35.60973 49.92583 49.97008 50.00616 50.01815 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 -0.019888 -0.033426 -0.144818 -0.401170 -0.375412 -0.512807 1.001394 0.701816 -0.347192 -0.268359 -0.740175 -1.020042 0.112053 -0.209660 0.093742 -0.277796 0.182145 0.183360 0.181614 0.183890 0.183754 0.183864 0.162027 0.157952 0.166099 0.338095 0.178632 0.165396 0.174908 -0.00000 -1.7331 -1.7686 -2.4056 3.4523 -71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951 11.9722 2.5681 -14.5403 0.1484 8.7444 1.8951 -119.0347 -5.7216 -12.8161 12.4232 -31.3153 -23.7978 -3.0013 -11.9628 5.4634 1.5815 -2512.2143 -1477.1262 -378.7682 96.9257 97.7681 -15.0255 18.8957 27.7375 -0.2987 -679.6293 -536.6752 -353.7846 19.8232 12.0945 -14.7199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 VALENTIN 2023-10-13T00:00:00.000 0 Wavefunction Bendiocarb/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9236186 RMSD=6.083e-09 Dipole=-0.7064159,0.6499784,0.960904 Quadrupole=8.9458971,1.8393111,-10.7852082,0.268283,-6.4692467,1.5306231 PG=C01 [X(C11H13N1O4)] 0 0.5783834194 1.0414146433 0.5237717686 0 2.7411132892 0.4300124243 -0.0675434851 0 -1.6558693707 -0.8824849329 0.7501806259 0 -2.0122320006 0.2711255524 -1.1974337413 0 -3.5310248109 0.307627789 0.5068681183 0 1.8749538373 1.5953757349 0.116573309 0 0.6378252935 -0.2960043878 0.2698999214 0 1.9287898751 -0.6733356816 -0.0808611927 0 2.4192888207 2.4420141863 1.2396207404 0 1.7087009869 2.304727443 -1.2103752797 0 -0.3735702733 -1.2328559599 0.3418959125 0 2.2661816781 -1.9828771297 -0.3568746769 0 -0.0658002327 -2.5688337379 0.0645580762 0 1.2352624166 -2.9341880303 -0.273985167 0 -2.3844286053 -0.0535568894 -0.0830657401 0 -4.4970228352 1.1642124281 -0.1678660988 0 1.7513651178 3.2866373157 1.4204887408 0 2.5013241421 1.8441816586 2.1491459901 0 3.4053689991 2.823891358 0.9673809624 0 1.3044660892 1.6124690542 -1.9522762079 0 1.0217765775 3.1456380357 -1.095415729 0 2.6765439041 2.6764978693 -1.5532382841 0 3.2788713751 -2.2580055609 -0.6232567872 0 -0.8593244525 -3.3044092694 0.1180860209 0 1.4559970292 -3.9735172845 -0.4861960173 0 -3.7096938389 -0.0137439009 1.4470703801 0 -4.0611470403 2.1391834331 -0.4001419631 0 -5.3486116325 1.3064986677 0.4961217954 0 -4.8445075427 0.7043215977 -1.0961926206 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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 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:.5784,1.0414,.5238;2.7411,.43,-.0675;-1.6559,-.8825,.7502;-2.0122,.2711,-1.1974;-3.531,.3076,.5069;1.875,1.5954,.1166;.6378,-.296,.2699;1.9288,-.6733,-.0809;2.4193,2.442,1.2396;1.7087,2.3047,-1.2104;-.3736,-1.2329,.3419;2.2662,-1.9829,-.3569;-.0658,-2.5688,.0646;1.2353,-2.9342,-.274;-2.3844,-.0536,-.0831;-4.497,1.1642,-.1679;1.7514,3.2866,1.4205;2.5013,1.8442,2.1491;3.4054,2.8239,.9674;1.3045,1.6125,-1.9523;1.0218,3.1456,-1.0954;2.6765,2.6765,-1.5532;3.2789,-2.258,-.6233;-.8593,-3.3044,.1181;1.456,-3.9735,-.4862;-3.7097,-.0137,1.4471;-4.0611,2.1392,-.4001;-5.3486,1.3065,.4961;-4.8445,.7043,-1.0962; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/octanol/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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/ CONF1 octanol 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 1142.0900827991 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 -0.0250627513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.323977 0.000000 2.957116 4.660985 0.000000 3.204244 4.888373 2.291509 0.000000 4.174442 6.299575 2.234229 2.283136 0.000000 1.467576 1.463627 4.359812 4.311666 5.570927 0.000000 1.362598 2.250509 2.415712 3.081803 4.218985 2.265241 0.000000 2.264850 1.370191 3.685669 4.203617 5.578288 2.277922 1.389965 0.000000 2.421374 2.420826 5.281928 5.503669 6.363864 1.508089 3.407450 3.419015 0.000000 2.425045 2.426210 5.032140 4.240406 5.864474 1.513807 3.178332 3.192664 2.554655 0.000000 2.472165 3.554437 1.390592 2.704941 3.517076 3.620155 1.380505 2.406792 4.702195 4.388610 0.000000 3.573589 2.476148 4.221246 4.908349 6.292858 3.630579 2.426918 1.380187 4.706581 4.407131 2.831802 0.000000 3.695909 4.109658 2.417058 3.666959 4.525202 4.594548 2.388097 2.755440 5.715333 5.340965 1.398741 2.441125 0.000000 4.107715 3.691619 3.690128 4.655428 5.816923 4.591153 2.759122 2.372705 5.709332 5.342959 2.421195 1.405225 1.393147 0.000000 3.216437 5.148326 1.382830 1.218920 1.339089 4.571780 3.052439 4.357520 5.572529 4.856546 2.369576 5.042363 3.424098 4.629973 0.000000 5.123787 7.275969 3.619935 2.834043 1.456762 6.392878 5.356355 6.683953 7.172807 6.395202 4.796734 7.461959 5.798740 7.047499 2.439920 0.000000 2.687194 3.369592 5.425877 5.487394 6.132931 2.139120 3.924175 4.238740 1.091890 2.808454 5.109259 5.584965 6.279107 6.468096 5.524705 6.787482 0.000000 2.642722 2.640281 5.164695 5.834920 6.437958 2.141400 3.403614 3.411542 1.091499 3.482346 4.582503 4.580591 5.514557 5.505206 5.696908 7.403227 1.781589 0.000000 3.371329 2.691275 6.276985 6.368158 7.393052 2.138994 4.228419 3.938235 1.091924 2.809063 5.579320 5.114335 6.476541 6.277406 6.550183 8.154209 1.776280 1.781487 0.000000 2.642747 2.648467 4.721404 3.656429 5.579603 2.146133 3.004122 3.019417 3.481261 1.092266 4.021804 4.049286 4.840304 4.847014 4.458423 6.086241 3.791847 4.278764 3.795489 0.000000 2.691862 3.374502 5.177044 4.180722 5.599073 2.144794 3.722420 4.054202 2.810787 1.091884 4.814984 5.328757 5.931572 6.138779 4.781416 5.936627 2.623348 3.796055 3.168622 1.778969 0.000000 3.374870 2.694096 6.061510 5.281764 6.956256 2.144678 4.039304 3.734758 2.814467 1.092011 5.308274 4.827987 6.136059 5.932417 5.935322 7.460987 3.173528 3.798829 2.628009 1.781568 1.779873 0.000000 4.415256 2.797042 5.303777 5.892534 7.364397 4.167359 3.409150 2.151300 5.128292 4.860934 3.914432 1.082680 3.428780 2.180723 6.101178 8.507849 6.103543 5.011860 5.326519 4.543693 5.875098 5.057370 0.000000 4.595408 5.190714 2.626737 3.980482 4.509539 5.611076 3.363778 3.838712 6.710330 6.310466 2.139482 3.426488 1.083336 2.162886 3.596449 5.769159 7.207902 6.475118 7.514318 5.757090 6.827462 7.146114 4.332345 0.000000 5.190355 4.606286 4.557063 5.527338 6.647162 5.617066 3.842550 3.358426 6.713078 6.324923 3.397687 2.153084 2.142973 1.083496 5.502497 7.869946 7.512159 6.471735 7.219259 5.777162 7.158357 6.844780 2.506918 2.484668 0.000000 4.511479 6.641076 2.336356 3.155302 1.009546 5.962196 4.512906 5.878957 6.605922 6.465008 3.719861 6.545441 4.660234 5.995300 2.024655 2.148369 6.380939 6.520854 7.675050 6.272314 6.231592 7.551376 7.626468 4.551844 6.789822 0.000000 4.856332 7.021583 4.029774 2.885025 2.111467 5.983311 5.334739 6.625070 6.691530 5.828810 5.051682 7.551711 6.192267 7.335323 2.778495 1.092936 6.198116 7.046412 7.621536 5.610379 5.228046 6.856735 8.559259 6.336634 8.234767 2.858463 0.000000 5.932984 8.156568 4.300295 3.882210 2.074001 7.239296 6.201340 7.563942 7.885586 7.329001 5.587767 8.338625 6.566014 7.869173 3.312339 1.089187 7.428666 8.040092 8.897008 7.095894 6.818891 8.395231 9.401711 6.446478 8.668692 2.309414 1.776012 0.000000 5.669715 7.659961 4.011790 2.867001 2.110073 6.885923 5.737842 6.986157 7.825493 6.746768 5.080358 7.637377 5.907362 7.132908 2.766368 1.092719 7.517152 8.111273 8.764210 6.274352 6.354000 7.788747 8.659581 5.781529 7.870872 2.876040 1.776786 1.775445 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:.6147,-.9878,-.4779;2.7549,-.2946,.1051;-1.6771,.8593,-.761;-2.0058,-.255,1.2142;-3.5155,-.382,-.4938;1.9261,-1.4906,-.0522;.6316,.3568,-.258;1.9087,.7829,.0874;2.5012,-2.3482,-1.1514;1.7763,-2.1709,1.2919;-.4081,1.2597,-.3574;2.2042,2.1089,.3311;-.143,2.6112,-.1132;1.1446,3.0253,.2204;-2.3832,.0296,.0906;-4.4573,-1.2508,.1992;1.8605,-3.2175,-1.3129;2.5685,-1.7714,-2.0756;3.4974,-2.6922,-.8661;1.3477,-1.4729,2.0144;1.1163,-3.0354,1.196;2.7538,-2.5035,1.6474;3.2067,2.4221,.5938;-.9587,3.3201,-.1882;1.3322,4.076,.4068;-3.7001,-.0903,-1.4425;-3.9924,-2.2055,.4578;-5.3013,-1.4363,-.4638;-4.8228,-.7785,1.1143; 0.7736995 0.4118591 0.3009645 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= 1.55D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.22D-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 -782.923618552714 -782.923618553 1 7.798100963842e+02 -4.114909729453e+03 1.410106685866e+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 4.8239 257.02 0.0931 0.000 58 61 0.28701 59 60 0.64279 -782.746341825 2 Singlet-A 5.2667 235.41 0.0424 0.000 58 60 -0.17961 59 61 0.64143 59 62 -0.20670 3 Singlet-A 5.3582 231.39 0.0116 0.000 59 61 0.20007 59 62 0.64005 59 63 0.15821 4 Singlet-A 5.7551 215.43 0.0037 0.000 59 63 0.12570 59 64 0.68691 5 Singlet-A 5.8369 212.42 0.0019 0.000 59 62 -0.17376 59 63 0.65320 59 64 -0.11749 6 Singlet-A 6.0128 206.20 0.2160 0.000 58 60 -0.40719 58 61 -0.10829 59 61 -0.10510 59 65 -0.13568 59 66 0.50300 7 Singlet-A 6.0675 204.34 0.3080 0.000 58 60 0.46827 58 61 -0.22735 58 62 0.12108 59 61 0.13363 59 66 0.38493 8 Singlet-A 6.1424 201.85 0.0639 0.000 58 60 -0.12706 58 61 -0.17168 58 62 0.30564 59 65 0.54234 59 69 0.10989 9 Singlet-A 6.1635 201.16 0.0629 0.000 58 61 -0.22133 58 62 0.46878 59 65 -0.35436 59 66 -0.20602 10 Singlet-A 6.2344 198.87 0.4724 0.000 58 61 0.47737 58 62 0.35209 59 60 -0.22368 59 66 0.20589 PT14755.200S 2023-10-13T20:27:14.000 -19.18163 -19.17021 -19.16801 -19.11107 -14.34813 -10.33198 -10.30125 -10.24553 -10.24053 -10.23996 -10.20042 -10.18102 -10.18024 -10.17883 -10.16539 -10.16299 -1.13174 -1.12257 -1.04121 -1.03443 -0.94124 -0.87085 -0.80470 -0.76856 -0.73037 -0.71731 -0.70790 -0.64442 -0.63531 -0.61273 -0.59701 -0.57735 -0.54497 -0.50854 -0.49963 -0.49155 -0.48653 -0.47541 -0.45776 -0.45371 -0.43611 -0.43007 -0.41579 -0.41436 -0.40747 -0.39835 -0.39587 -0.39112 -0.38466 -0.37795 -0.37067 -0.36634 -0.36295 -0.33024 -0.32334 -0.30276 -0.27341 -0.24968 -0.21958 -0.01424 -0.00618 0.00322 0.01664 0.01911 0.02869 0.02955 0.03713 0.03914 0.04263 0.04380 0.05358 0.05786 0.06196 0.06443 0.06780 0.07345 0.07599 0.08499 0.09119 0.09849 0.09946 0.10147 0.10771 0.11120 0.11996 0.12423 0.12578 0.13057 0.13424 0.13607 0.14115 0.14316 0.14741 0.16050 0.16467 0.16540 0.17130 0.17379 0.17781 0.18168 0.18816 0.19221 0.19662 0.19790 0.20199 0.20429 0.20836 0.21173 0.21408 0.21594 0.21971 0.22698 0.22820 0.23296 0.24043 0.24383 0.24643 0.24731 0.25473 0.25980 0.26199 0.26328 0.27211 0.27312 0.28040 0.28214 0.28696 0.29042 0.30203 0.30540 0.30683 0.31344 0.32320 0.32494 0.32774 0.33509 0.34282 0.35057 0.35836 0.36258 0.36672 0.37034 0.37865 0.38407 0.39227 0.39617 0.40346 0.42083 0.42797 0.44243 0.44673 0.45081 0.46014 0.46941 0.47186 0.48737 0.50223 0.50523 0.51532 0.52001 0.53168 0.54867 0.55486 0.55893 0.56038 0.57232 0.57888 0.59490 0.60719 0.61147 0.61662 0.62012 0.63211 0.63638 0.64076 0.64366 0.65470 0.66256 0.66933 0.67111 0.67883 0.68659 0.69659 0.70455 0.70893 0.71692 0.72054 0.73145 0.73679 0.74571 0.76368 0.77463 0.77751 0.78854 0.80027 0.81734 0.83580 0.83782 0.85589 0.86637 0.87015 0.89005 0.89516 0.90866 0.91123 0.93078 0.94712 0.96069 0.98160 0.98821 0.99218 1.00974 1.02622 1.03528 1.04993 1.06321 1.07428 1.08537 1.09545 1.12753 1.13366 1.14757 1.15517 1.16218 1.16888 1.18589 1.21143 1.22523 1.23424 1.24130 1.26094 1.27422 1.28771 1.29377 1.33318 1.34443 1.34909 1.36977 1.39208 1.41865 1.43537 1.45400 1.45704 1.46024 1.47299 1.48245 1.48828 1.50025 1.50367 1.51692 1.52303 1.54155 1.54697 1.55642 1.56091 1.57013 1.57821 1.60896 1.61274 1.62051 1.63742 1.64517 1.64796 1.66431 1.67056 1.67995 1.69962 1.71525 1.72247 1.73409 1.75260 1.76431 1.77320 1.77506 1.78892 1.80512 1.81798 1.82505 1.84283 1.86069 1.87074 1.88962 1.89298 1.91561 1.92421 1.92898 1.94733 1.95871 1.96003 1.96944 1.98320 1.98924 2.00494 2.02705 2.04345 2.06784 2.07054 2.07972 2.10045 2.13735 2.17193 2.19813 2.20603 2.21463 2.23227 2.24431 2.29835 2.31167 2.31771 2.32303 2.33614 2.36826 2.42696 2.43504 2.44327 2.49211 2.50182 2.50923 2.51481 2.52595 2.52871 2.53583 2.55390 2.56568 2.57400 2.59558 2.60635 2.63672 2.63954 2.66276 2.67312 2.68472 2.69106 2.70535 2.71003 2.73404 2.74096 2.74117 2.76916 2.77241 2.78767 2.79665 2.79794 2.84842 2.86499 2.87725 2.88434 2.91013 2.92112 2.93057 2.97086 2.97768 2.99898 3.01745 3.04033 3.06861 3.08412 3.09257 3.10312 3.10903 3.11187 3.14011 3.14415 3.18736 3.20093 3.24875 3.27037 3.31580 3.35502 3.37309 3.38689 3.40790 3.43474 3.46999 3.52549 3.55911 3.59432 3.63601 3.65619 3.70053 3.75348 3.78231 3.79094 3.80798 3.83336 3.85541 3.86207 3.87069 3.94296 4.02846 4.06775 4.07862 4.11788 4.18748 4.20584 4.21705 4.25367 4.29136 4.82025 4.84393 4.89899 5.08141 5.09979 5.12202 5.14643 5.21200 5.36659 5.42579 5.47101 5.63803 5.75579 5.86044 5.93786 23.58037 23.70828 23.84632 23.92217 23.92686 23.94163 23.96297 23.98174 24.07221 24.08769 24.18403 35.60973 49.92583 49.97008 50.00616 50.01815 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 -0.019888 -0.033426 -0.144818 -0.401170 -0.375412 -0.512807 1.001394 0.701816 -0.347192 -0.268359 -0.740175 -1.020042 0.112053 -0.209660 0.093742 -0.277796 0.182145 0.183360 0.181614 0.183890 0.183754 0.183864 0.162027 0.157952 0.166099 0.338095 0.178632 0.165396 0.174908 -0.00000 -1.7331 -1.7686 -2.4056 3.4523 -71.2229 -80.6270 -97.7354 0.1484 8.7444 1.8951 11.9722 2.5681 -14.5403 0.1484 8.7444 1.8951 -119.0347 -5.7216 -12.8161 12.4232 -31.3153 -23.7978 -3.0013 -11.9628 5.4634 1.5815 -2512.2143 -1477.1262 -378.7682 96.9257 97.7681 -15.0255 18.8957 27.7375 -0.2987 -679.6293 -536.6752 -353.7846 19.8232 12.0945 -14.7199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 VALENTIN 2023-10-13T00:00:00.000 0 Electronic spectrum Bendiocarb/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9236186 RMSD=5.913e-09 PG=C01 [X(C11H13N1O4)] 0 0.5783834194 1.0414146433 0.5237717686 0 2.7411132892 0.4300124243 -0.0675434851 0 -1.6558693707 -0.8824849329 0.7501806259 0 -2.0122320006 0.2711255524 -1.1974337413 0 -3.5310248109 0.307627789 0.5068681183 0 1.8749538373 1.5953757349 0.116573309 0 0.6378252935 -0.2960043878 0.2698999214 0 1.9287898751 -0.6733356816 -0.0808611927 0 2.4192888207 2.4420141863 1.2396207404 0 1.7087009869 2.304727443 -1.2103752797 0 -0.3735702733 -1.2328559599 0.3418959125 0 2.2661816781 -1.9828771297 -0.3568746769 0 -0.0658002327 -2.5688337379 0.0645580762 0 1.2352624166 -2.9341880303 -0.273985167 0 -2.3844286053 -0.0535568894 -0.0830657401 0 -4.4970228352 1.1642124281 -0.1678660988 0 1.7513651178 3.2866373157 1.4204887408 0 2.5013241421 1.8441816586 2.1491459901 0 3.4053689991 2.823891358 0.9673809624 0 1.3044660892 1.6124690542 -1.9522762079 0 1.0217765775 3.1456380357 -1.095415729 0 2.6765439041 2.6764978693 -1.5532382841 0 3.2788713751 -2.2580055609 -0.6232567872 0 -0.8593244525 -3.3044092694 0.1180860209 0 1.4559970292 -3.9735172845 -0.4861960173 0 -3.7096938389 -0.0137439009 1.4470703801 0 -4.0611470403 2.1391834331 -0.4001419631 0 -5.3486116325 1.3064986677 0.4961217954 0 -4.8445075427 0.7043215977 -1.0961926206 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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 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:.5784,1.0414,.5238;2.7411,.43,-.0675;-1.6559,-.8825,.7502;-2.0122,.2711,-1.1974;-3.531,.3076,.5069;1.875,1.5954,.1166;.6378,-.296,.2699;1.9288,-.6733,-.0809;2.4193,2.442,1.2396;1.7087,2.3047,-1.2104;-.3736,-1.2329,.3419;2.2662,-1.9829,-.3569;-.0658,-2.5688,.0646;1.2353,-2.9342,-.274;-2.3844,-.0536,-.0831;-4.497,1.1642,-.1679;1.7514,3.2866,1.4205;2.5013,1.8442,2.1491;3.4054,2.8239,.9674;1.3045,1.6125,-1.9523;1.0218,3.1456,-1.0954;2.6765,2.6765,-1.5532;3.2789,-2.258,-.6233;-.8593,-3.3044,.1181;1.456,-3.9735,-.4862;-3.7097,-.0137,1.4471;-4.0611,2.1392,-.4001;-5.3486,1.3065,.4961;-4.8445,.7043,-1.0962; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/octanol/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bendiocarb/ CONF1 octanol 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 1142.0900827991 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 -0.0250627513 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.323977 0.000000 2.957116 4.660985 0.000000 3.204244 4.888373 2.291509 0.000000 4.174442 6.299575 2.234229 2.283136 0.000000 1.467576 1.463627 4.359812 4.311666 5.570927 0.000000 1.362598 2.250509 2.415712 3.081803 4.218985 2.265241 0.000000 2.264850 1.370191 3.685669 4.203617 5.578288 2.277922 1.389965 0.000000 2.421374 2.420826 5.281928 5.503669 6.363864 1.508089 3.407450 3.419015 0.000000 2.425045 2.426210 5.032140 4.240406 5.864474 1.513807 3.178332 3.192664 2.554655 0.000000 2.472165 3.554437 1.390592 2.704941 3.517076 3.620155 1.380505 2.406792 4.702195 4.388610 0.000000 3.573589 2.476148 4.221246 4.908349 6.292858 3.630579 2.426918 1.380187 4.706581 4.407131 2.831802 0.000000 3.695909 4.109658 2.417058 3.666959 4.525202 4.594548 2.388097 2.755440 5.715333 5.340965 1.398741 2.441125 0.000000 4.107715 3.691619 3.690128 4.655428 5.816923 4.591153 2.759122 2.372705 5.709332 5.342959 2.421195 1.405225 1.393147 0.000000 3.216437 5.148326 1.382830 1.218920 1.339089 4.571780 3.052439 4.357520 5.572529 4.856546 2.369576 5.042363 3.424098 4.629973 0.000000 5.123787 7.275969 3.619935 2.834043 1.456762 6.392878 5.356355 6.683953 7.172807 6.395202 4.796734 7.461959 5.798740 7.047499 2.439920 0.000000 2.687194 3.369592 5.425877 5.487394 6.132931 2.139120 3.924175 4.238740 1.091890 2.808454 5.109259 5.584965 6.279107 6.468096 5.524705 6.787482 0.000000 2.642722 2.640281 5.164695 5.834920 6.437958 2.141400 3.403614 3.411542 1.091499 3.482346 4.582503 4.580591 5.514557 5.505206 5.696908 7.403227 1.781589 0.000000 3.371329 2.691275 6.276985 6.368158 7.393052 2.138994 4.228419 3.938235 1.091924 2.809063 5.579320 5.114335 6.476541 6.277406 6.550183 8.154209 1.776280 1.781487 0.000000 2.642747 2.648467 4.721404 3.656429 5.579603 2.146133 3.004122 3.019417 3.481261 1.092266 4.021804 4.049286 4.840304 4.847014 4.458423 6.086241 3.791847 4.278764 3.795489 0.000000 2.691862 3.374502 5.177044 4.180722 5.599073 2.144794 3.722420 4.054202 2.810787 1.091884 4.814984 5.328757 5.931572 6.138779 4.781416 5.936627 2.623348 3.796055 3.168622 1.778969 0.000000 3.374870 2.694096 6.061510 5.281764 6.956256 2.144678 4.039304 3.734758 2.814467 1.092011 5.308274 4.827987 6.136059 5.932417 5.935322 7.460987 3.173528 3.798829 2.628009 1.781568 1.779873 0.000000 4.415256 2.797042 5.303777 5.892534 7.364397 4.167359 3.409150 2.151300 5.128292 4.860934 3.914432 1.082680 3.428780 2.180723 6.101178 8.507849 6.103543 5.011860 5.326519 4.543693 5.875098 5.057370 0.000000 4.595408 5.190714 2.626737 3.980482 4.509539 5.611076 3.363778 3.838712 6.710330 6.310466 2.139482 3.426488 1.083336 2.162886 3.596449 5.769159 7.207902 6.475118 7.514318 5.757090 6.827462 7.146114 4.332345 0.000000 5.190355 4.606286 4.557063 5.527338 6.647162 5.617066 3.842550 3.358426 6.713078 6.324923 3.397687 2.153084 2.142973 1.083496 5.502497 7.869946 7.512159 6.471735 7.219259 5.777162 7.158357 6.844780 2.506918 2.484668 0.000000 4.511479 6.641076 2.336356 3.155302 1.009546 5.962196 4.512906 5.878957 6.605922 6.465008 3.719861 6.545441 4.660234 5.995300 2.024655 2.148369 6.380939 6.520854 7.675050 6.272314 6.231592 7.551376 7.626468 4.551844 6.789822 0.000000 4.856332 7.021583 4.029774 2.885025 2.111467 5.983311 5.334739 6.625070 6.691530 5.828810 5.051682 7.551711 6.192267 7.335323 2.778495 1.092936 6.198116 7.046412 7.621536 5.610379 5.228046 6.856735 8.559259 6.336634 8.234767 2.858463 0.000000 5.932984 8.156568 4.300295 3.882210 2.074001 7.239296 6.201340 7.563942 7.885586 7.329001 5.587767 8.338625 6.566014 7.869173 3.312339 1.089187 7.428666 8.040092 8.897008 7.095894 6.818891 8.395231 9.401711 6.446478 8.668692 2.309414 1.776012 0.000000 5.669715 7.659961 4.011790 2.867001 2.110073 6.885923 5.737842 6.986157 7.825493 6.746768 5.080358 7.637377 5.907362 7.132908 2.766368 1.092719 7.517152 8.111273 8.764210 6.274352 6.354000 7.788747 8.659581 5.781529 7.870872 2.876040 1.776786 1.775445 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:.6147,-.9878,-.4779;2.7549,-.2946,.1051;-1.6771,.8593,-.761;-2.0058,-.255,1.2142;-3.5155,-.382,-.4938;1.9261,-1.4906,-.0522;.6316,.3568,-.258;1.9087,.7829,.0874;2.5012,-2.3482,-1.1514;1.7763,-2.1709,1.2919;-.4081,1.2597,-.3574;2.2042,2.1089,.3311;-.143,2.6112,-.1132;1.1446,3.0253,.2204;-2.3832,.0296,.0906;-4.4573,-1.2508,.1992;1.8605,-3.2175,-1.3129;2.5685,-1.7714,-2.0756;3.4974,-2.6922,-.8661;1.3477,-1.4729,2.0144;1.1163,-3.0354,1.196;2.7538,-2.5035,1.6474;3.2067,2.4221,.5938;-.9587,3.3201,-.1882;1.3322,4.076,.4068;-3.7001,-.0903,-1.4425;-3.9924,-2.2055,.4578;-5.3013,-1.4363,-.4638;-4.8228,-.7785,1.1143; 0.7736995 0.4118591 0.3009645 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= 1.06D-06 NBF= 741 NBsUse= 739 1.00D-06 EigRej= 6.92D-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 -782.927525213585 -782.979117423246 -0.051592209661 -782.979115145501 0.000002277745 -782.979426788057 -0.000311642556 -782.979449311216 -0.000022523159 -782.979452006450 -0.000002695234 -782.979452219707 -0.000000213257 -782.979452249006 -0.000000029299 -782.979452250705 -0.000000001699 -782.979452251030 -0.000000000325 -782.979452251033 -0.000000000003 -782.979452251 11 7.795529003363e+02 -4.114956290034e+03 1.410354608797e+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. PT13184.100S 2023-10-13T20:36:28.000 -19.18066 -19.16894 -19.16687 -19.10932 -14.34659 -10.32834 -10.29884 -10.24273 -10.23775 -10.23709 -10.19867 -10.17877 -10.17817 -10.17656 -10.16369 -10.16125 -1.12722 -1.11836 -1.03738 -1.03053 -0.93883 -0.86776 -0.80235 -0.76576 -0.72807 -0.71528 -0.70680 -0.64185 -0.63259 -0.61018 -0.59496 -0.57474 -0.54234 -0.50702 -0.49783 -0.49004 -0.48509 -0.47421 -0.45612 -0.45211 -0.43480 -0.42849 -0.41490 -0.41334 -0.40675 -0.39744 -0.39480 -0.38991 -0.38344 -0.37657 -0.36972 -0.36497 -0.36181 -0.32921 -0.32250 -0.30161 -0.27306 -0.24859 -0.21844 -0.01337 -0.00566 0.00223 0.01542 0.01752 0.02781 0.03094 0.03582 0.03783 0.04127 0.04269 0.05237 0.05672 0.06095 0.06315 0.06631 0.07204 0.07440 0.08342 0.08927 0.09629 0.09886 0.10009 0.10631 0.10918 0.11778 0.12192 0.12263 0.12802 0.13297 0.13410 0.13828 0.14030 0.14416 0.15725 0.16206 0.16344 0.16824 0.17132 0.17269 0.17857 0.18434 0.18843 0.19239 0.19396 0.19746 0.19825 0.20372 0.20426 0.20620 0.20989 0.21261 0.22100 0.22325 0.22537 0.23111 0.23300 0.23823 0.24106 0.24785 0.25018 0.25575 0.25689 0.26351 0.26447 0.27125 0.27580 0.27909 0.28271 0.29144 0.29330 0.29646 0.29919 0.30621 0.31086 0.31390 0.32143 0.32329 0.32978 0.33504 0.34075 0.34735 0.35067 0.35685 0.35868 0.36593 0.36916 0.37178 0.37581 0.38387 0.38703 0.38962 0.39426 0.40039 0.40262 0.40836 0.41421 0.42211 0.42709 0.43018 0.43921 0.44344 0.45052 0.45234 0.45734 0.46733 0.47299 0.47629 0.48482 0.48733 0.49989 0.50106 0.50766 0.51305 0.52412 0.52779 0.53713 0.54496 0.55533 0.55636 0.56195 0.56389 0.56633 0.57014 0.57352 0.57752 0.58262 0.59488 0.59676 0.60300 0.60918 0.61398 0.61816 0.62178 0.63126 0.63758 0.64475 0.64813 0.65647 0.66240 0.66692 0.67339 0.67962 0.68179 0.68737 0.69161 0.69990 0.70787 0.71300 0.71623 0.72935 0.73326 0.73702 0.74120 0.74316 0.75443 0.76124 0.76547 0.77063 0.78216 0.79011 0.79961 0.80139 0.80888 0.81863 0.82716 0.83655 0.84259 0.85046 0.85453 0.86078 0.87139 0.87559 0.88371 0.89030 0.89509 0.89810 0.90548 0.91729 0.92647 0.93142 0.94359 0.94629 0.95194 0.95498 0.97082 0.98010 0.99210 1.00643 1.00822 1.02170 1.02493 1.03345 1.03696 1.04989 1.05322 1.06092 1.06205 1.07871 1.08116 1.08760 1.09479 1.09595 1.09904 1.10344 1.11211 1.11835 1.13140 1.13743 1.14248 1.14708 1.15565 1.16139 1.17616 1.17934 1.18359 1.19305 1.19505 1.19735 1.20685 1.21365 1.22744 1.22985 1.23456 1.24094 1.25027 1.25203 1.26369 1.27019 1.27191 1.28028 1.28952 1.29935 1.30308 1.30755 1.31270 1.31702 1.32252 1.34237 1.34279 1.35865 1.36199 1.37546 1.38363 1.38497 1.39166 1.39615 1.40513 1.40925 1.41633 1.42512 1.43050 1.43631 1.44241 1.44604 1.45591 1.45974 1.47066 1.48047 1.48870 1.49252 1.49406 1.50400 1.50680 1.51896 1.52312 1.53426 1.54225 1.54587 1.55203 1.57227 1.57898 1.59430 1.60757 1.61545 1.61585 1.63007 1.64489 1.65142 1.67569 1.67613 1.70013 1.70305 1.71591 1.72211 1.74170 1.75046 1.75818 1.77149 1.80073 1.80653 1.81671 1.82238 1.83338 1.84470 1.85938 1.88003 1.89731 1.91405 1.92204 1.92973 1.94801 1.96836 1.97433 1.99375 2.01391 2.03393 2.04318 2.05112 2.05977 2.07080 2.08169 2.08907 2.10052 2.11009 2.12559 2.13286 2.13418 2.16512 2.16630 2.18911 2.19658 2.21622 2.22279 2.25025 2.25521 2.26913 2.29859 2.30499 2.34081 2.35144 2.36367 2.38053 2.39939 2.40687 2.41590 2.43263 2.45378 2.46034 2.47283 2.48245 2.49472 2.52379 2.54221 2.57344 2.59845 2.60821 2.65376 2.66535 2.70793 2.71972 2.73316 2.74692 2.76390 2.78016 2.78226 2.79774 2.80138 2.80490 2.82217 2.82496 2.82965 2.83749 2.85970 2.86663 2.87321 2.87675 2.89277 2.89784 2.90963 2.92189 2.92661 2.94198 2.95546 2.95910 2.96535 2.96959 3.00403 3.01790 3.02360 3.03657 3.04398 3.05422 3.05719 3.06551 3.07618 3.09385 3.09769 3.10780 3.11800 3.12730 3.13390 3.14693 3.15702 3.16902 3.20263 3.21128 3.23112 3.23595 3.24657 3.25491 3.26241 3.26311 3.26967 3.28750 3.29662 3.31978 3.32105 3.32671 3.33891 3.35865 3.36571 3.37476 3.38624 3.38748 3.39532 3.40387 3.41550 3.43320 3.44262 3.46722 3.48177 3.49127 3.49918 3.52711 3.54132 3.55921 3.57101 3.58341 3.59204 3.59315 3.61795 3.62450 3.62999 3.63752 3.65204 3.66367 3.67743 3.68767 3.71065 3.73000 3.73382 3.74637 3.76185 3.77944 3.78400 3.80467 3.81470 3.82348 3.83828 3.85795 3.86955 3.88090 3.90868 3.92567 3.93818 3.95241 3.96860 4.00691 4.02373 4.03374 4.04069 4.07486 4.08849 4.09965 4.11860 4.13520 4.14606 4.17004 4.17553 4.19350 4.20392 4.21792 4.23242 4.24046 4.26372 4.28338 4.28407 4.29696 4.30232 4.31761 4.32133 4.33128 4.33879 4.34162 4.34754 4.36082 4.36365 4.37583 4.38556 4.40225 4.42291 4.42801 4.43295 4.45026 4.45919 4.46317 4.47081 4.48340 4.51703 4.54087 4.55190 4.56732 4.57341 4.58358 4.59275 4.61175 4.62295 4.62657 4.64659 4.65637 4.67240 4.70636 4.72529 4.75263 4.76675 4.76754 4.78969 4.87297 4.87471 4.91995 4.92785 4.97184 5.03016 5.09900 5.11563 5.12457 5.14609 5.20002 5.24960 5.27346 5.30571 5.32305 5.36994 5.43059 5.43479 5.45727 5.47250 5.48537 5.50163 5.53279 5.53414 5.55250 5.56923 5.59142 5.60770 5.64615 5.65197 5.67322 5.69718 5.71495 5.72441 5.74614 5.75596 5.78139 5.79460 5.80135 5.81462 5.83443 5.86967 5.88141 5.88598 5.91940 5.93563 5.98124 6.01208 6.04286 6.07149 6.09680 6.11377 6.19151 6.27217 6.28520 6.32614 6.36998 6.44845 6.56758 6.61542 6.71139 6.75960 6.84715 6.97081 7.06163 7.09254 7.12490 7.14081 7.18046 7.21414 7.24863 7.25890 7.27811 7.28327 7.30917 7.31372 7.32010 7.35054 7.36162 7.36957 7.38869 7.39764 7.41963 7.45278 7.47068 7.52148 7.54375 7.55054 7.58922 7.61491 7.63112 7.65534 7.67539 7.72442 7.77625 7.80559 7.85842 7.91145 7.94155 7.94994 7.97989 8.00657 8.01423 8.02093 8.06505 8.10157 8.16458 8.17073 8.20698 8.22299 8.27800 8.31231 8.36092 8.43581 8.48169 8.52754 8.56013 8.59695 8.64321 8.77616 9.39193 10.36186 10.60631 10.78969 11.18500 11.33714 14.41398 14.44048 14.44829 14.46028 14.46724 14.48411 14.53246 14.58924 14.59095 14.63072 14.64391 14.69411 14.81379 14.88939 14.94690 14.97849 15.02552 15.13298 15.19888 15.33888 24.16300 24.21718 24.36089 24.44720 24.56052 24.97686 25.02362 25.21329 25.42612 25.43568 25.83353 36.16272 50.23312 50.29119 50.31299 50.49189 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 -0.703785 -0.728654 -0.757431 -0.771097 -0.850765 0.330564 0.478727 0.502859 -0.267452 -0.236539 0.540479 -0.434855 -0.220568 -0.230817 1.183492 -0.080118 0.172823 0.167931 0.170796 0.165882 0.177995 0.174678 0.168052 0.157977 0.150424 0.265195 0.161459 0.153644 0.159103 -0.00000 -1.7056 -1.8396 -2.4912 3.5355 -71.1122 -81.0392 -97.3467 -0.0942 8.8411 1.8562 12.0538 2.1269 -14.1807 -0.0942 8.8411 1.8562 -116.3764 -7.0200 -12.9876 11.6772 -30.5772 -24.2425 -3.1211 -11.6673 4.9743 1.4543 -2512.1721 -1485.9415 -377.7599 91.5153 98.8262 -16.4907 18.4373 27.9078 -0.3797 -682.4485 -536.3390 -353.4969 19.9096 12.0942 -14.7487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 VALENTIN 2023-10-13T00:00:00.000 0 Single Point Bendiocarb/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9794523 RMSD=6.816e-09 Dipole=-0.6965911,0.6773624,0.9953357 Quadrupole=8.9954493,1.5248027,-10.520252,0.4622688,-6.5360241,1.485301 PG=C01 [X(C11H13N1O4)] 0 0.5783834194 1.0414146433 0.5237717686 0 2.7411132892 0.4300124243 -0.0675434851 0 -1.6558693707 -0.8824849329 0.7501806259 0 -2.0122320006 0.2711255524 -1.1974337413 0 -3.5310248109 0.307627789 0.5068681183 0 1.8749538373 1.5953757349 0.116573309 0 0.6378252935 -0.2960043878 0.2698999214 0 1.9287898751 -0.6733356816 -0.0808611927 0 2.4192888207 2.4420141863 1.2396207404 0 1.7087009869 2.304727443 -1.2103752797 0 -0.3735702733 -1.2328559599 0.3418959125 0 2.2661816781 -1.9828771297 -0.3568746769 0 -0.0658002327 -2.5688337379 0.0645580762 0 1.2352624166 -2.9341880303 -0.273985167 0 -2.3844286053 -0.0535568894 -0.0830657401 0 -4.4970228352 1.1642124281 -0.1678660988 0 1.7513651178 3.2866373157 1.4204887408 0 2.5013241421 1.8441816586 2.1491459901 0 3.4053689991 2.823891358 0.9673809624 0 1.3044660892 1.6124690542 -1.9522762079 0 1.0217765775 3.1456380357 -1.095415729 0 2.6765439041 2.6764978693 -1.5532382841 0 3.2788713751 -2.2580055609 -0.6232567872 0 -0.8593244525 -3.3044092694 0.1180860209 0 1.4559970292 -3.9735172845 -0.4861960173 0 -3.7096938389 -0.0137439009 1.4470703801 0 -4.0611470403 2.1391834331 -0.4001419631 0 -5.3486116325 1.3064986677 0.4961217954 0 -4.8445075427 0.7043215977 -1.0961926206