Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Carbofuran/ CONF2 water EM64L-G16RevC.01 22-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 59 59 442 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H15NO3)] C1[X(C12H15NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 206.1332999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6481,1.1539,-.0332;-1.5091,-.4626,.9188;-2.1183,-.5122,-1.2596;-3.518,.2744,.3438;2.0065,1.6859,-.1884;2.8722,.4564,-.5418;2.0132,-.6828,-.0884;.7485,-.1727,.1645;1.9729,2.7275,-1.2836;2.4131,2.2823,1.1477;2.2653,-2.0318,.0661;-.2782,-.9947,.5903;1.2305,-2.8679,.4821;-.0339,-2.3525,.736;-2.3765,-.2439,-.1037;-4.6129,.5723,-.5492;3.84,.4929,-.0406;3.0651,.3959,-1.6166;1.642,2.2985,-2.2301;1.315,3.5589,-1.0271;2.9744,3.1317,-1.433;2.4226,1.5273,1.9363;3.417,2.7019,1.079;1.7345,3.0826,1.4458;3.2506,-2.435,-.1295;1.4077,-3.927,.6097;-.8341,-3.0017,1.0684;-3.6234,.4602,1.3279;-5.4324,.967,.0417;-4.9665,-.3185,-1.0663;-4.3385,1.3205,-1.2915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-4970460/Gau-5507.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-4970460/" chk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/water/CONF2/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Carbofuran/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4671 1.3449 1.3806 1.3586 1.2144 1.3312 1.444 1.007 1.5446 1.5118 1.5186 1.4971 1.0904 1.0936 1.3869 1.3809 1.3825 1.0906 1.0909 1.0902 1.0918 1.0903 1.0908 1.3939 1.0825 1.3873 1.3888 1.0813 1.0827 1.0847 1.089 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 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 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 107.7016 116.8838 121.5066 119.3534 119.1396 104.7436 107.8142 107.2898 113.2756 111.3376 111.881 102.407 111.4457 111.5729 113.2983 110.8999 107.2769 107.3684 132.2569 120.3547 113.8341 125.1887 120.975 111.373 111.6046 109.5318 108.7148 107.7965 107.6765 111.4846 110.013 111.2316 107.6724 108.3808 107.9204 118.9344 120.6521 120.4133 120.4132 120.615 118.9155 120.5197 120.0668 119.4135 120.2878 119.2714 120.4297 123.0294 110.9232 126.0419 108.1167 111.7836 111.8501 108.1224 108.1587 108.6774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 26 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 27 19.0773 139.9911 -99.3453 -11.7789 167.685 83.8632 -98.8971 1.0977 -179.704 -178.7483 0.4205 1.008 -179.8232 179.0801 60.186 -61.9416 -0.6767 -119.5708 118.3016 -18.8313 -140.2653 99.8386 -136.062 102.5039 -17.3922 96.8103 -24.6237 -144.5199 -60.0001 61.7067 -179.1489 55.4181 177.1249 -63.7307 -177.7401 -56.0333 63.1111 61.2065 -179.4155 -59.8893 -52.8569 66.5211 -173.9527 179.2599 -61.3621 58.1641 12.5991 -169.0741 132.7537 -48.9196 -106.5443 71.7825 -1.1454 179.3655 -179.7103 0.8007 -178.2868 1.8802 -0.1376 -179.9705 -3.4888 179.2251 175.9393 -1.3468 0.0484 -179.9561 179.8817 -0.1228 -176.0326 2.7627 1.2479 -179.9568 -0.6127 -179.3939 179.3918 0.6106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 458 A 442 A 696 458 1132.5390692228 31 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= 442 RedAO= T EigKep= 2.36D-06 NBF= 442 NBsUse= 440 1.00D-06 EigRej= 9.89D-07 NBFU= 440 Berny optimization. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00364 0.00520 0.00610 0.01113 0.01491 0.01618 0.01741 0.01937 0.02199 0.02226 0.02243 0.02252 0.02258 0.02310 0.02408 0.02727 0.03817 0.04362 0.05584 0.05699 0.05735 0.05813 0.05825 0.05897 0.07447 0.07655 0.07839 0.08038 0.09134 0.09227 0.13959 0.15144 0.15955 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16026 0.16077 0.16208 0.18439 0.21743 0.22033 0.22702 0.23470 0.24487 0.24978 0.25012 0.25624 0.27234 0.28037 0.29684 0.31046 0.31732 0.32948 0.34405 0.34613 0.34717 0.34729 0.34745 0.34778 0.34788 0.34839 0.34925 0.35227 0.35554 0.35687 0.35735 0.35872 0.39555 0.41394 0.43096 0.46250 0.46576 0.47264 0.47442 0.48313 0.50884 0.51799 0.56458 0.60396 0.97004 -1.42469011e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.83292 2.57018 2.64446 2.61051 2.31380 2.52586 2.75570 1.90789 2.93659 2.86645 2.87742 2.84614 2.06271 2.06776 2.63286 2.62295 2.62546 2.06429 2.06521 2.06557 2.06605 2.06552 2.06464 2.64755 2.04871 2.62992 2.63854 2.04726 2.04760 2.05633 2.06358 2.06335 1.87809 2.04318 2.11823 2.06800 2.09693 1.82581 1.86214 1.85668 1.98496 1.95493 1.96608 1.80064 1.93964 1.93861 1.97083 1.93216 1.88240 1.88073 2.30418 2.09803 1.99155 2.18148 2.11014 1.92893 1.93219 1.91138 1.90299 1.89474 1.89285 1.92812 1.91562 1.92767 1.89338 1.90085 1.89756 2.07834 2.10257 2.10228 2.10809 2.09265 2.08064 2.10299 2.09533 2.08487 2.09617 2.07147 2.11551 2.14818 1.93523 2.19971 1.88822 1.93663 1.93602 1.90125 1.90121 1.89991 0.27349 2.38221 -1.79829 -0.16290 2.98357 1.23185 -1.97482 0.13732 -3.01529 -3.11225 0.01792 0.02151 -3.13150 3.13725 1.05254 -1.06163 0.00362 -2.08109 2.08792 -0.27668 -2.39344 1.79397 -2.30179 1.86463 -0.23115 1.72725 -0.38951 -2.48530 -1.04162 1.06870 -3.12821 0.96207 3.07239 -1.12451 -3.07263 -0.96231 1.12397 1.07065 -3.12545 -1.03348 -0.91429 1.17279 -3.01842 3.10492 -1.09119 1.00079 0.19275 -2.97309 2.28824 -0.87760 -1.88237 1.23497 -0.02608 3.11085 3.13635 -0.00990 -3.11025 0.03041 0.00462 -3.13790 -0.06449 -3.14144 3.08230 0.00534 0.00501 -3.13848 -3.13565 0.00405 -3.07320 0.05993 0.00434 3.13747 -0.00955 3.14072 3.13393 0.00102 0.00002 0.00003 -0.00001 0.00004 -0.00006 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00005 -0.00007 -0.00007 -0.00010 0.00017 0.00015 -0.00020 0.00005 -0.00013 -0.00016 -0.00014 0.00023 0.00017 0.00003 0.00026 0.00021 0.00025 -0.00023 0.00004 -0.00074 -0.00052 0.00030 0.00006 0.00029 0.00005 0.00054 0.00029 -0.00007 -0.00018 -0.00002 -0.00032 -0.00043 -0.00027 -0.00021 -0.00011 -0.00032 -0.00013 -0.00004 -0.00024 -0.00013 -0.00004 -0.00025 -0.00002 -0.00019 -0.00013 -0.00001 -0.00017 -0.00011 -0.00005 -0.00021 -0.00016 -0.00015 -0.00011 0.00001 -0.00024 -0.00020 -0.00008 -0.00019 -0.00015 -0.00003 0.00005 -0.00015 -0.00004 -0.00024 0.00019 -0.00001 0.00009 -0.00018 0.00025 -0.00001 0.00031 0.00011 0.00009 -0.00011 -0.00026 -0.00049 0.00003 -0.00019 0.00003 -0.00007 0.00023 0.00014 0.00011 -0.00006 0.00031 0.00014 -0.00023 -0.00005 -0.00013 0.00004 0.00018 -0.00016 -0.00016 0.00010 -0.00027 -0.00004 0.00003 -0.00004 -0.00033 -0.00008 -0.00015 -0.00011 0.00003 -0.00001 -0.00006 0.00003 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00010 0.00000 0.00001 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-0.00025 -0.00004 -0.00011 0.00011 0.00017 0.00038 -0.00007 0.00014 -0.00003 0.00008 -0.00024 -0.00013 -0.00009 0.00005 -0.00028 -0.00014 0.00022 0.00008 0.00011 -0.00003 -0.00018 0.00002 0.00001 -0.00007 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00005 -0.00002 -0.00005 -0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00005 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00026 0.00027 0.00029 -0.00019 -0.00014 -0.00033 -0.00032 0.00018 0.00021 0.00018 0.00021 -0.00004 -0.00000 -0.00003 -0.00003 -0.00004 0.00019 0.00019 0.00018 -0.00023 -0.00025 -0.00028 -0.00029 -0.00031 -0.00034 -0.00018 -0.00020 -0.00023 0.00002 0.00001 0.00000 0.00006 0.00005 0.00005 -0.00006 -0.00007 -0.00007 -0.00003 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 0.00005 0.00006 0.00007 0.00012 0.00005 0.00011 0.00004 0.00015 0.00008 0.00003 -0.00001 0.00009 0.00004 0.00006 0.00007 -0.00002 -0.00001 -0.00009 -0.00010 -0.00004 -0.00005 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00001 2.83273 2.57020 2.64446 2.61044 2.31380 2.52584 2.75568 1.90788 2.93659 2.86646 2.87744 2.84612 2.06270 2.06775 2.63284 2.62293 2.62542 2.06429 2.06520 2.06555 2.06605 2.06551 2.06464 2.64755 2.04871 2.62990 2.63853 2.04726 2.04760 2.05632 2.06357 2.06334 1.87808 2.04315 2.11824 2.06800 2.09692 1.82583 1.86219 1.85673 1.98494 1.95488 1.96605 1.80059 1.93965 1.93861 1.97087 1.93214 1.88242 1.88072 2.30423 2.09799 1.99153 2.18146 2.11018 1.92893 1.93219 1.91139 1.90298 1.89474 1.89284 1.92812 1.91562 1.92766 1.89338 1.90084 1.89756 2.07834 2.10258 2.10226 2.10804 2.09270 2.08064 2.10300 2.09531 2.08487 2.09615 2.07149 2.11552 2.14816 1.93527 2.19970 1.88822 1.93664 1.93603 1.90125 1.90120 1.89991 0.27375 2.38248 -1.79800 -0.16309 2.98343 1.23152 -1.97513 0.13750 -3.01508 -3.11207 0.01814 0.02148 -3.13150 3.13722 1.05251 -1.06167 0.00381 -2.08090 2.08810 -0.27690 -2.39368 1.79369 -2.30209 1.86432 -0.23150 1.72707 -0.38971 -2.48553 -1.04161 1.06870 -3.12821 0.96213 3.07245 -1.12446 -3.07269 -0.96238 1.12390 1.07063 -3.12546 -1.03349 -0.91434 1.17275 -3.01846 3.10497 -1.09112 1.00085 0.19287 -2.97304 2.28835 -0.87755 -1.88222 1.23506 -0.02605 3.11084 3.13644 -0.00985 -3.11019 0.03048 0.00461 -3.13791 -0.06458 -3.14155 3.08226 0.00528 0.00501 -3.13846 -3.13566 0.00405 -3.07318 0.05992 0.00437 3.13747 -0.00956 3.14075 3.13390 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.000914 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.626350e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4991 1.3601 1.3994 1.3814 1.2244 1.3366 1.4583 1.0096 1.554 1.5169 1.5227 1.5061 1.0915 1.0942 1.3932 1.388 1.3893 1.0924 1.0929 1.0931 1.0933 1.093 1.0926 1.401 1.0841 1.3917 1.3963 1.0834 1.0835 1.0882 1.092 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 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 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 107.6067 117.0656 121.3657 118.4877 120.1451 104.6112 106.6928 106.3799 113.73 112.0092 112.6483 103.1691 111.1332 111.0742 112.9201 110.7047 107.8534 107.7579 132.02 120.2083 114.1076 124.9895 120.9023 110.5195 110.7063 109.5142 109.0332 108.5604 108.4523 110.4729 109.7568 110.4473 108.4827 108.9109 108.7222 119.0799 120.4683 120.4518 120.7848 119.8997 119.212 120.4923 120.0533 119.4543 120.1018 118.6864 121.21 123.0817 110.8806 126.0343 108.1871 110.9607 110.9259 108.9335 108.9313 108.8569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 15.6701 136.4905 -103.0343 -9.3336 170.9458 70.58 -113.1486 7.8681 -172.7633 -178.3188 1.027 1.2324 -179.4217 179.7514 60.3063 -60.8269 0.2074 -119.2376 119.6292 -15.8523 -137.1339 102.7867 -131.8831 106.8353 -13.2441 98.964 -22.3176 -142.3969 -59.6806 61.2319 -179.2332 55.1227 176.0352 -64.4299 -176.0487 -55.1362 64.3987 61.3439 -179.0752 -59.2139 -52.385 67.1959 -172.9429 177.8987 -62.5204 57.3409 11.0439 -170.3453 131.1066 -50.2826 -107.852 70.7588 -1.4944 178.2387 179.6998 -0.567 -178.2042 1.7424 0.2648 -179.7886 -3.6948 -179.9915 176.6025 0.3058 0.2873 -179.8214 -179.6593 0.232 -176.0815 3.4335 0.2486 179.7636 -0.5474 179.9501 179.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0273024505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6481,1.1538,-.0332;-1.5091,-.4626,.9188;-2.1183,-.5122,-1.2596;-3.518,.2744,.3438;2.0065,1.6859,-.1884;2.8722,.4564,-.5418;2.0132,-.6829,-.0884;.7485,-.1727,.1645;1.9729,2.7275,-1.2836;2.4131,2.2823,1.1477;2.2653,-2.0318,.0661;-.2782,-.9947,.5903;1.2305,-2.8679,.4821;-.0339,-2.3525,.736;-2.3765,-.2439,-.1037;-4.6129,.5723,-.5492;3.84,.4929,-.0406;3.0651,.3959,-1.6166;1.642,2.2985,-2.2301;1.315,3.5589,-1.0271;2.9744,3.1316,-1.433;2.4226,1.5273,1.9363;3.417,2.7019,1.079;1.7345,3.0826,1.4458;3.2506,-2.435,-.1295;1.4077,-3.9269,.6097;-.8341,-3.0017,1.0684;-3.6234,.4602,1.3279;-5.4324,.967,.0417;-4.9665,-.3185,-1.0663;-4.3385,1.3205,-1.2915; 0.000000 2.858743 0.000000 3.454370 2.262512 0.000000 4.274589 2.215750 2.269147 0.000000 1.467133 4.266276 4.795095 5.726797 0.000000 2.385754 4.708853 5.134041 6.453871 1.544630 0.000000 2.289114 3.670065 4.297674 5.630063 2.370826 1.497085 0.000000 1.344941 2.397861 3.219013 4.293664 2.271848 2.324768 1.386948 0.000000 2.407301 5.210698 5.218646 6.230325 1.511790 2.552818 3.613925 3.465138 0.000000 2.404801 4.792721 5.842743 6.313159 1.518627 2.529654 3.237293 3.124803 2.510572 0.000000 3.573988 4.175558 4.825165 6.232351 3.735310 2.632252 1.380949 2.401343 4.955566 4.450078 0.000000 2.421378 1.380605 2.653457 3.488223 3.607200 3.648617 2.410084 1.382473 4.736446 4.276995 2.796377 0.000000 4.096246 3.671716 4.449368 5.695731 4.667833 3.846355 2.390108 2.756332 5.914157 5.326036 1.393917 2.407647 0.000000 3.653970 2.404478 3.422555 4.381053 4.618066 4.238885 2.767333 2.385487 5.823467 5.257300 2.416180 1.387308 1.388788 0.000000 3.332684 1.358587 1.214361 1.331193 4.789778 5.313287 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7.828779 5.718882 2.867422 1.774172 0.000000 4.806891 4.029960 2.865311 2.110937 6.054850 7.034530 6.627063 5.343470 5.927744 6.784549 7.511641 5.044824 7.299227 6.152117 2.771201 1.091877 8.019257 7.236714 5.629726 5.430119 6.975328 7.110547 7.737372 6.331861 8.521467 8.189371 6.283534 2.868787 1.774048 1.776341 0.000000 C12H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.587,-.9852,.1879;1.6398,.7414,.82;2.1177,-.0604,-1.2736;3.4692,-.511,.5101;-1.9841,-1.5112,.0506;-2.7987,-.3164,-.5181;-1.8951,.8631,-.2719;-.6485,.3712,.1092;-1.9113,-2.7016,-.8867;-2.4378,-1.8956,1.4524;-2.1009,2.231,-.3862;.4096,1.2331,.3694;-1.0383,3.1042,-.1188;.2122,2.6057,.2517;2.4026,.0306,-.0863;4.451,-1.2814,-.2442;-3.764,-.2242,-.017;-2.9871,-.4426,-1.5885;-1.5166,-2.3994,-1.8595;-1.2714,-3.4833,-.4697;-2.9129,-3.1147,-1.0307;-2.442,-1.0197,2.1066;-3.451,-2.304,1.4137;-1.7712,-2.6506,1.8757;-3.0701,2.6186,-.6791;-1.1822,4.1748,-.2002;1.0422,3.2703,.4604;3.5891,-.3704,1.5027;5.2238,-1.6148,.4455;4.9112,-.6709,-1.0239;3.9885,-2.1554,-.7074; 0.7387164 0.4123422 0.2980966 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= 458 458 458 458 458 MxSgAt= 31 MxSgA2= 31. 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= 442 RedAO= T EigKep= 1.07D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.11D-07 NBFU= 441 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= 457 457 457 457 457 MxSgAt= 31 MxSgA2= 31. 1 -5.01771189e-01 -5.69379662e-01 1.16888583e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011767572 0.009710377 -0.000311809 -0.002084151 0.002106216 0.013328960 0.002810785 -0.003086642 -0.017648799 -0.003420651 0.002440432 0.003229482 0.009472816 0.006748623 -0.002156497 0.005240308 -0.000905911 -0.001820906 0.003411616 -0.001414417 -0.001436666 -0.000878654 -0.007602021 0.002642023 -0.000206917 0.003311717 -0.003427539 0.001296328 0.002458036 0.004952059 0.004624146 -0.001689926 -0.000701198 0.007378857 -0.004516540 -0.001746248 0.000861785 -0.005049880 0.000101190 -0.003357511 -0.003664633 0.002858794 -0.006439745 0.002147505 0.005449650 -0.006656537 0.002330092 -0.003613125 0.000435424 0.000077812 0.000805917 -0.000666124 0.000170662 -0.000960121 -0.001123930 -0.001700630 -0.000474415 -0.001594602 0.000372806 0.001397473 0.002119293 0.000308787 0.000173924 -0.000816642 -0.001970266 -0.000105067 0.001833231 0.000485290 -0.001014378 -0.001947010 0.000595307 -0.000616673 0.001211346 -0.000260580 -0.000328800 0.000271904 -0.001510397 0.000247400 -0.001543094 0.000629881 0.000079724 0.001560534 -0.000423995 0.002274198 -0.002113417 0.001100388 0.001568947 0.000399136 -0.002415998 -0.001117319 0.001689048 0.001217904 -0.001630183 0.017648799 0.003949951 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -747.011005415402 -747.011089040558 -0.000083625156 -747.011089085667 -0.000000045109 -747.011090045260 -0.000000959593 -747.011090097145 -0.000000051885 -747.011090101460 -0.000000004315 -747.011090102015 -0.000000000555 -747.011090102087 -0.000000000072 -747.011090102098 -0.000000000011 -747.011090102118 -0.000000000020 -747.011090102 10 7.438782769385e+02 -4.004224994929e+03 1.383517461503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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) PT35409.300S 2023-03-23T00:51:55.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.135903 -0.102667 -0.437697 -0.381954 0.381479 -0.547782 0.593239 0.288776 -0.518243 -0.511670 -0.729790 -0.463242 -0.317875 0.314470 0.120161 -0.297548 0.191994 0.195384 0.169699 0.164645 0.169302 0.163716 0.167928 0.170813 0.159298 0.165106 0.161910 0.347287 0.169706 0.173795 0.175663 -0.00000 -19.18174 -19.15505 -19.11449 -14.34902 -10.33459 -10.24066 -10.24038 -10.23484 -10.19902 -10.18380 -10.18075 -10.17816 -10.17544 -10.17502 -10.15671 -10.15606 -1.12473 -1.07218 -1.03519 -0.94172 -0.86331 -0.81501 -0.77435 -0.75480 -0.71348 -0.69332 -0.68997 -0.63576 -0.61251 -0.59308 -0.57411 -0.56840 -0.51116 -0.50392 -0.49064 -0.47885 -0.47265 -0.46932 -0.45584 -0.43962 -0.43658 -0.42089 -0.41475 -0.41128 -0.40079 -0.39673 -0.38580 -0.37964 -0.37213 -0.36843 -0.35785 -0.35330 -0.33361 -0.32631 -0.32327 -0.30702 -0.27477 -0.25427 -0.22626 -0.02014 -0.00504 0.00309 0.01677 0.01897 0.02635 0.02926 0.03639 0.03837 0.04140 0.04273 0.05293 0.05679 0.06059 0.06244 0.06847 0.07200 0.07666 0.08120 0.09015 0.09195 0.09679 0.09814 0.10124 0.10625 0.11625 0.12068 0.12173 0.12881 0.13025 0.13574 0.14052 0.14415 0.14809 0.15064 0.15888 0.16411 0.16848 0.17286 0.17506 0.17830 0.18291 0.18585 0.18614 0.19384 0.19960 0.20192 0.20340 0.21167 0.21384 0.21521 0.21725 0.22005 0.22254 0.22670 0.23126 0.23596 0.24048 0.24423 0.24542 0.25224 0.25429 0.25596 0.25915 0.26354 0.26810 0.27416 0.27772 0.27953 0.28437 0.28737 0.29301 0.29653 0.30051 0.31110 0.31474 0.31950 0.32977 0.33207 0.33650 0.35038 0.35067 0.35509 0.36545 0.36566 0.37676 0.38192 0.38629 0.39533 0.40415 0.41314 0.42617 0.42963 0.43610 0.44754 0.45111 0.46356 0.46861 0.48397 0.49717 0.50390 0.51478 0.52250 0.53699 0.54181 0.54258 0.55217 0.56206 0.56555 0.57160 0.58098 0.58535 0.60714 0.61138 0.61319 0.62354 0.62903 0.63503 0.64012 0.64832 0.65515 0.66105 0.66261 0.67006 0.67378 0.67661 0.68294 0.68699 0.69628 0.70072 0.70811 0.72519 0.72809 0.73623 0.73800 0.74590 0.75547 0.77000 0.77148 0.79296 0.79731 0.80971 0.81861 0.82221 0.83166 0.83919 0.85879 0.86637 0.87798 0.88424 0.90610 0.91539 0.92020 0.92699 0.94586 0.94690 0.98992 0.99895 1.00840 1.02304 1.02901 1.04280 1.05357 1.05991 1.07810 1.08918 1.11357 1.11771 1.14085 1.15184 1.15511 1.17645 1.18203 1.21391 1.21625 1.22934 1.23985 1.26697 1.28228 1.30567 1.32503 1.33328 1.33555 1.36517 1.37063 1.39508 1.41300 1.44486 1.45144 1.45814 1.46515 1.46761 1.47455 1.47823 1.49693 1.50184 1.51300 1.52139 1.53516 1.54079 1.55447 1.56007 1.56559 1.58208 1.59417 1.60208 1.61835 1.62813 1.63305 1.64059 1.65456 1.65974 1.66504 1.67092 1.68107 1.70246 1.71656 1.72509 1.73810 1.74987 1.76141 1.76970 1.77711 1.78397 1.78666 1.79575 1.80897 1.82284 1.83826 1.84358 1.86795 1.88091 1.89928 1.90458 1.91555 1.93184 1.94261 1.95968 1.96333 1.97614 1.98377 1.99984 2.00824 2.03291 2.04035 2.06275 2.06706 2.07589 2.09244 2.12583 2.13184 2.15824 2.17344 2.19670 2.20949 2.22848 2.23533 2.26882 2.28861 2.30963 2.32681 2.33050 2.37044 2.39091 2.39840 2.42984 2.43423 2.48786 2.49435 2.49782 2.51108 2.51665 2.52603 2.53388 2.53935 2.56384 2.57443 2.58119 2.59173 2.59952 2.60656 2.62748 2.65026 2.65607 2.66746 2.68055 2.69844 2.70731 2.71805 2.72863 2.74343 2.74942 2.76658 2.77575 2.78040 2.78435 2.80147 2.81925 2.84377 2.85278 2.85633 2.87316 2.90528 2.90903 2.93307 2.94477 2.97609 2.99470 3.00476 3.02382 3.02825 3.06018 3.07237 3.09162 3.10507 3.11299 3.11866 3.16618 3.18361 3.21265 3.23380 3.26137 3.30026 3.34383 3.36258 3.38843 3.40734 3.41418 3.46056 3.53437 3.58876 3.59696 3.63970 3.66935 3.69326 3.75732 3.76449 3.79037 3.80457 3.81375 3.83669 3.85490 3.87045 3.87442 3.94539 4.02887 4.05111 4.08336 4.12483 4.19754 4.24615 4.32040 4.32808 4.36294 4.82105 4.85183 4.89735 5.07552 5.11461 5.14122 5.20572 5.42128 5.43428 5.71967 5.79229 5.93524 23.57058 23.77379 23.83969 23.91835 23.92980 23.94404 23.96244 23.98104 23.99393 24.06406 24.09574 24.18792 35.61138 49.92717 50.00635 50.01280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.092608 -0.137554 -0.442961 -0.367615 0.427949 -0.762285 1.513554 -0.658962 -0.559757 -0.483586 -0.677387 -0.433154 -0.134492 0.178359 0.139753 -0.288485 0.195078 0.196484 0.172238 0.168902 0.170968 0.164454 0.169489 0.171963 0.162921 0.167227 0.163898 0.346566 0.172231 0.176308 0.180506 -0.00000 -4.52096216e-01 -6.37352823e-01 1.14670627e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1491 -1.6200 2.9146 3.5270 -62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395 20.4584 -3.0801 -17.3782 -1.9545 11.3172 -1.0395 85.5747 5.4868 12.3688 1.9830 -38.3056 22.6049 4.7634 -12.5320 -1.0164 0.3292 -2458.2955 -1584.5843 -410.3579 -115.0941 106.0436 -3.1499 -4.7994 42.7022 1.3356 -718.4830 -560.3507 -375.6851 -21.8328 14.8092 1.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -747.0110901 3.908E-9 1.901E-5 15.8841105,-2.7645606,-13.1195499,-1.4456077,-7.3031228,-1.9518833 C01 [X(C12H15N1O3)] 0.3596369 0.8774465 1.0130616 -0.000012538 0.000024673 -0.000013794 0.000037330 -0.000021578 0.000013127 -0.000019262 0.000004449 0.000049798 0.000076670 0.000037581 -0.000006604 0.000040549 -0.000007132 -0.000012992 -0.000027988 0.000013448 0.000031055 -0.000006611 0.000020393 -0.000010128 0.000008235 -0.000058955 0.000009482 -0.000004753 -0.000001989 0.000027308 -0.000012282 -0.000011482 -0.000008413 -0.000002756 -0.000011490 0.000003483 0.000001124 0.000025418 0.000002741 0.000004880 0.000005274 -0.000007874 -0.000013460 0.000001116 0.000002485 -0.000044090 0.000008616 -0.000070610 -0.000016657 -0.000008920 -0.000009609 0.000002532 0.000000437 -0.000008099 -0.000001366 -0.000005369 -0.000000689 0.000003008 0.000007070 0.000002569 0.000006060 0.000006060 -0.000001938 -0.000000627 0.000002797 0.000000799 0.000003484 0.000003460 0.000006696 -0.000001641 0.000001496 0.000010066 0.000004738 -0.000000777 0.000009507 -0.000001352 -0.000004622 0.000002164 0.000003302 -0.000001094 -0.000005520 0.000004422 -0.000003740 -0.000006310 -0.000029205 -0.000030087 -0.000008621 0.000002811 0.000006521 -0.000006878 -0.000005503 0.000004296 0.000003538 0.000000949 -0.000005871 0.000003260 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5639,1.0565,.0204;-1.5389,-.7032,.9265;-2.0059,-.3525,-1.29;-3.4504,.3088,.3493;1.9185,1.664,-.1876;2.8451,.457,-.5031;2.0303,-.7275,-.0545;.736,-.2803,.2022;1.7838,2.6465,-1.3354;2.2911,2.3419,1.1239;2.3483,-2.0701,.0973;-.2585,-1.1647,.6012;1.3501,-2.9644,.5055;.0516,-2.5131,.7504;-2.3239,-.2427,-.1127;-4.4635,.8377,-.5564;3.7967,.5429,.0248;3.0601,.3955,-1.5742;1.4487,2.1346,-2.2403;1.0695,3.4354,-1.0869;2.7538,3.1087,-1.5361;2.3423,1.608,1.9327;3.2692,2.8203,1.0277;1.5521,3.1037,1.3832;3.355,-2.4221,-.098;1.5816,-4.0151,.6318;-.7295,-3.1947,1.0657;-3.5932,.3476,1.348;-5.284,1.2279,.0425;-4.8462,.0548,-1.2144;-4.0563,1.6452,-1.1683; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Carbofuran/ CONF2 water EM64L-G16RevC.01 87 C1[X(C12H15NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5639,1.0565,.0204;-1.5389,-.7032,.9265;-2.0059,-.3525,-1.29;-3.4504,.3088,.3493;1.9185,1.664,-.1876;2.8451,.457,-.5031;2.0303,-.7275,-.0545;.736,-.2803,.2022;1.7838,2.6465,-1.3354;2.2911,2.3419,1.1239;2.3483,-2.0701,.0973;-.2585,-1.1647,.6012;1.3501,-2.9644,.5055;.0516,-2.5131,.7504;-2.3239,-.2427,-.1127;-4.4635,.8377,-.5564;3.7967,.5429,.0248;3.0601,.3955,-1.5742;1.4487,2.1346,-2.2403;1.0695,3.4354,-1.0869;2.7538,3.1087,-1.5361;2.3423,1.608,1.9327;3.2692,2.8203,1.0277;1.5521,3.1037,1.3832;3.355,-2.4221,-.098;1.5816,-4.0151,.6318;-.7295,-3.1947,1.0657;-3.5932,.3476,1.348;-5.284,1.2279,.0425;-4.8462,.0548,-1.2144;-4.0563,1.6452,-1.1683; Optimization Carbofuran/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4991 1.3601 1.3994 1.3814 1.2244 1.3366 1.4583 1.0096 1.554 1.5169 1.5227 1.5061 1.0915 1.0942 1.3932 1.388 1.3893 1.0924 1.0929 1.0931 1.0933 1.093 1.0926 1.401 1.0841 1.3917 1.3963 1.0834 1.0835 1.0882 1.092 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 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 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 107.6067 117.0656 121.3657 118.4877 120.1451 104.6112 106.6928 106.3799 113.73 112.0092 112.6483 103.1691 111.1332 111.0742 112.9201 110.7047 107.8534 107.7579 132.02 120.2083 114.1076 124.9895 120.9023 110.5195 110.7063 109.5142 109.0332 108.5604 108.4523 110.4729 109.7568 110.4473 108.4827 108.9109 108.7222 119.0799 120.4683 120.4518 120.7848 119.8997 119.212 120.4923 120.0533 119.4543 120.1018 118.6864 121.21 123.0817 110.8806 126.0343 108.1871 110.9607 110.9259 108.9335 108.9313 108.8569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 26 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 27 15.6701 136.4905 -103.0343 -9.3336 170.9458 70.58 -113.1486 7.8681 -172.7633 -178.3188 1.027 1.2324 -179.4217 179.7514 60.3063 -60.8269 0.2074 -119.2376 119.6292 -15.8523 -137.1339 102.7867 -131.8831 106.8353 -13.2441 98.964 -22.3176 -142.3969 -59.6806 61.2319 -179.2332 55.1227 176.0352 -64.4299 -176.0487 -55.1362 64.3987 61.3439 -179.0752 -59.2139 -52.385 67.1959 -172.9429 177.8987 -62.5204 57.3409 11.0439 -170.3453 131.1066 -50.2826 -107.852 70.7588 -1.4944 178.2387 179.6998 -0.567 -178.2042 1.7424 0.2648 -179.7886 -3.6948 -179.9915 176.6025 0.3058 0.2873 -179.8214 -179.6593 0.232 -176.0815 3.4335 0.2486 179.7636 -0.5474 179.9501 179.5607 0.0582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00114 0.00242 0.00309 0.00385 0.00414 0.00982 0.01355 0.01558 0.01711 0.01842 0.01961 0.02162 0.02269 0.02302 0.02851 0.03004 0.03460 0.04137 0.04278 0.04387 0.04463 0.04524 0.04568 0.05373 0.05994 0.06025 0.06816 0.07911 0.08128 0.08919 0.10569 0.11121 0.11223 0.11549 0.11981 0.12241 0.12509 0.12982 0.13629 0.14615 0.15074 0.15764 0.16330 0.16572 0.16906 0.18060 0.18612 0.18914 0.18950 0.19346 0.19813 0.20595 0.21870 0.23978 0.24032 0.27899 0.28558 0.29544 0.31079 0.32123 0.32856 0.33370 0.33389 0.33475 0.33524 0.33554 0.33612 0.34025 0.34172 0.34252 0.34399 0.34918 0.35518 0.35855 0.35960 0.36367 0.37470 0.38698 0.41159 0.44650 0.45909 0.46697 0.46886 0.50657 0.52212 0.76948 Angle between quadratic step and forces= 76.41 degrees. 1 2 3 0.01002235 0.00017221 0.00000004 0.00015082 0.00002144 0.00002144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.83292 2.57018 2.64446 2.61051 2.31380 2.52586 2.75570 1.90789 2.93659 2.86645 2.87742 2.84614 2.06271 2.06776 2.63286 2.62295 2.62546 2.06429 2.06521 2.06557 2.06605 2.06552 2.06464 2.64755 2.04871 2.62992 2.63854 2.04726 2.04760 2.05633 2.06358 2.06335 1.87809 2.04318 2.11823 2.06800 2.09693 1.82581 1.86214 1.85668 1.98496 1.95493 1.96608 1.80064 1.93964 1.93861 1.97083 1.93216 1.88240 1.88073 2.30418 2.09803 1.99155 2.18148 2.11014 1.92893 1.93219 1.91138 1.90299 1.89474 1.89285 1.92812 1.91562 1.92767 1.89338 1.90085 1.89756 2.07834 2.10257 2.10228 2.10809 2.09265 2.08064 2.10299 2.09533 2.08487 2.09617 2.07147 2.11551 2.14818 1.93523 2.19971 1.88822 1.93663 1.93602 1.90125 1.90121 1.89991 0.27349 2.38221 -1.79829 -0.16290 2.98357 1.23185 -1.97482 0.13732 -3.01529 -3.11225 0.01792 0.02151 -3.13150 3.13725 1.05254 -1.06163 0.00362 -2.08109 2.08792 -0.27668 -2.39344 1.79397 -2.30179 1.86463 -0.23115 1.72725 -0.38951 -2.48530 -1.04162 1.06870 -3.12821 0.96207 3.07239 -1.12451 -3.07263 -0.96231 1.12397 1.07065 -3.12545 -1.03348 -0.91429 1.17279 -3.01842 3.10492 -1.09119 1.00079 0.19275 -2.97309 2.28824 -0.87760 -1.88237 1.23497 -0.02608 3.11085 3.13635 -0.00990 -3.11025 0.03041 0.00462 -3.13790 -0.06449 -3.14144 3.08230 0.00534 0.00501 -3.13848 -3.13565 0.00405 -3.07320 0.05993 0.00434 3.13747 -0.00955 3.14072 3.13393 0.00102 0.00002 0.00003 -0.00001 0.00004 -0.00006 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.01541 -0.01966 -0.01769 0.02220 0.02060 0.02051 0.05584 0.05424 0.05415 -0.00312 -0.00347 -0.00354 -0.00323 -0.00358 -0.00365 -0.00330 -0.00365 -0.00373 0.00046 0.00057 0.00051 0.00032 0.00043 0.00037 0.00038 0.00049 0.00043 0.00024 0.00026 0.00021 0.00063 0.00065 0.00060 0.00038 0.00040 0.00035 0.00208 0.00205 0.00230 0.00227 0.00235 0.00233 -0.00012 0.00005 -0.00010 0.00007 0.00008 0.00013 0.00005 0.00010 -0.00005 0.00003 -0.00024 -0.00015 -0.00009 -0.00000 -0.00014 -0.00005 0.00020 0.00010 0.00011 0.00001 0.00001 0.00010 -0.00008 0.00002 0.00012 0.00024 -0.00007 0.00016 -0.00009 -0.00006 0.00007 0.00003 -0.00030 -0.00010 0.00006 -0.00001 -0.00003 0.00005 -0.00001 -0.00000 -0.00008 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00041 -0.00045 -0.00035 0.00009 -0.00009 -0.00023 -0.00037 -0.00030 0.00013 0.00003 0.00028 -0.00009 -0.00006 -0.00016 0.00013 -0.00005 0.00032 -0.00026 0.00002 -0.00015 0.00018 -0.00003 -0.00015 0.00006 0.00009 0.00006 0.00011 -0.00002 0.00000 -0.00006 -0.00009 0.00013 0.00004 0.00001 -0.00007 -0.00005 -0.00006 -0.00003 0.00007 -0.00003 0.00000 0.00005 -0.00005 0.00005 -0.00006 0.00002 -0.00002 0.00006 -0.00004 -0.00003 -0.00003 0.00009 -0.00008 0.00180 -0.00189 0.00047 -0.00043 0.00013 0.00316 0.00339 0.00340 -0.00198 -0.00215 0.00075 0.00065 0.00138 0.00328 0.01344 0.01541 -0.01966 -0.01769 0.02220 0.02060 0.02051 0.05584 0.05424 0.05415 -0.00312 -0.00347 -0.00354 -0.00323 -0.00358 -0.00365 -0.00330 -0.00365 -0.00373 0.00046 0.00057 0.00051 0.00032 0.00043 0.00037 0.00038 0.00049 0.00043 0.00024 0.00026 0.00021 0.00063 0.00065 0.00060 0.00038 0.00040 0.00035 0.00208 0.00205 0.00230 0.00227 0.00235 0.00233 -0.00012 0.00005 -0.00010 0.00007 0.00008 0.00013 0.00005 0.00010 -0.00005 0.00003 -0.00024 -0.00015 -0.00009 -0.00000 -0.00014 -0.00005 0.00020 0.00010 0.00011 0.00001 0.00001 0.00010 -0.00008 0.00002 2.83304 2.57042 2.64439 2.61068 2.31371 2.52580 2.75577 1.90792 2.93630 2.86635 2.87748 2.84613 2.06268 2.06780 2.63285 2.62294 2.62539 2.06428 2.06520 2.06556 2.06605 2.06552 2.06463 2.64755 2.04871 2.62995 2.63855 2.04727 2.04759 2.05634 2.06398 2.06290 1.87774 2.04327 2.11814 2.06777 2.09655 1.82551 1.86227 1.85671 1.98524 1.95483 1.96602 1.80048 1.93977 1.93856 1.97115 1.93190 1.88242 1.88058 2.30436 2.09800 1.99140 2.18154 2.11023 1.92899 1.93230 1.91136 1.90299 1.89468 1.89276 1.92825 1.91565 1.92768 1.89331 1.90080 1.89750 2.07830 2.10264 2.10225 2.10810 2.09269 2.08059 2.10303 2.09526 2.08489 2.09616 2.07152 2.11547 2.14815 1.93520 2.19980 1.88814 1.93843 1.93413 1.90172 1.90078 1.90004 0.27665 2.38559 -1.79489 -0.16488 2.98141 1.23260 -1.97416 0.13870 -3.01201 -3.09881 0.03333 0.00185 3.13399 -3.12373 1.07315 -1.04112 0.05946 -2.02685 2.14207 -0.27980 -2.39691 1.79042 -2.30502 1.86105 -0.23481 1.72395 -0.39317 -2.48902 -1.04116 1.06927 -3.12770 0.96239 3.07283 -1.12414 -3.07225 -0.96182 1.12440 1.07089 -3.12519 -1.03326 -0.91366 1.17344 -3.01782 3.10530 -1.09078 1.00114 0.19483 -2.97103 2.29054 -0.87533 -1.88002 1.23730 -0.02620 3.11090 3.13626 -0.00983 -3.11017 0.03054 0.00467 -3.13780 -0.06454 -3.14141 3.08206 0.00519 0.00493 -3.13848 -3.13579 0.00400 -3.07300 0.06003 0.00445 3.13748 -0.00954 3.14083 3.13385 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.055807 0.010020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472197e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 458 A 442 A 442 696 458 59 59 1129.8353403981 31 31 31 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 -0.0274674438 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.887771 0.000000 3.210355 2.292160 0.000000 4.096522 2.238558 2.282818 0.000000 1.499116 4.335729 4.547812 5.563255 0.000000 2.416097 4.754957 4.980664 6.354682 1.553979 0.000000 2.310615 3.701676 4.237701 5.592435 2.397843 1.506110 0.000000 1.360080 2.424601 3.122494 4.230214 2.308818 2.342969 1.393249 0.000000 2.419619 5.232310 4.833028 5.974916 1.516861 2.571555 3.617412 3.468207 0.000000 2.419360 4.897019 5.617061 6.139900 1.522667 2.550854 3.298243 3.184987 2.529460 0.000000 3.600786 4.203145 4.881993 6.272774 3.769498 2.644545 1.388003 2.411161 4.961606 4.530220 0.000000 2.438681 1.399387 2.699956 3.524625 3.655512 3.671746 2.420669 1.389334 4.737758 4.366899 2.805180 0.000000 4.125626 3.692737 4.616051 5.812275 4.714357 3.867616 2.404103 2.770030 5.921055 5.424464 1.401025 2.415673 0.000000 3.679355 2.415926 3.614554 4.515367 4.670495 4.265779 2.784150 2.398820 5.828637 5.359707 2.428505 1.391692 1.396258 0.000000 3.169384 1.381425 1.224411 1.336628 4.651797 5.230771 4.381538 3.076325 5.168724 5.432129 5.021282 2.371881 4.613876 3.397529 0.000000 5.065140 3.623115 2.827523 1.458252 6.445888 7.318773 6.698677 5.372240 6.550419 7.121210 7.435329 4.799192 7.027193 5.772590 2.437647 0.000000 3.273340 5.552857 6.016660 7.258094 2.197593 1.091539 2.177224 3.174398 3.213540 2.590616 2.988410 4.437591 4.303240 4.887867 6.172327 8.285885 0.000000 3.034937 5.348941 5.128761 6.789208 2.198858 1.094209 2.151968 3.002259 2.598686 3.414659 3.062591 4.263699 4.305536 4.786913 5.615193 7.605015 1.766663 0.000000 2.656316 5.196847 4.361504 5.834374 2.157726 2.789669 3.647996 3.507931 1.092375 3.474277 4.894203 4.676921 5.792108 5.700664 4.940673 6.282630 3.630056 2.462718 0.000000 2.672272 5.290151 4.883438 5.680458 2.160435 3.516303 4.395368 3.947126 1.092861 2.752378 5.774790 5.076808 6.600882 6.308497 5.098311 6.135491 4.127939 3.666229 1.779402 0.000000 3.380826 6.246773 5.890266 7.062978 2.145532 2.847247 4.175567 4.310300 1.093051 2.806706 5.445393 5.648316 6.559021 6.643416 6.248263 7.629353 3.179207 2.730760 1.774307 1.773498 0.000000 2.669004 4.627931 5.756402 6.144099 2.162954 2.740574 3.082431 3.023349 3.474262 1.093307 4.110623 4.027982 4.891671 4.860966 5.420538 7.287534 2.624880 3.779421 4.299958 3.751925 3.801812 0.000000 3.382934 5.961793 6.577622 7.205576 2.153692 2.847494 3.910664 4.088076 2.796551 1.093026 5.062551 5.339122 6.117042 6.234994 6.478059 8.138502 2.543762 3.562818 3.803212 3.112616 2.630952 1.774179 0.000000 2.650437 4.924989 5.634812 5.822829 2.162071 3.497844 4.119996 3.675947 2.766473 1.092561 5.390320 4.702000 6.134565 5.848154 5.334775 6.714541 3.666222 4.284269 3.752289 2.538547 3.156950 1.778562 1.776239 0.000000 4.461458 5.287145 5.868773 7.346457 4.332119 2.951835 2.151262 3.396463 5.448873 5.031948 1.084132 3.889310 2.162823 3.411742 6.082713 8.483226 3.000210 3.194474 5.383936 6.364857 5.746232 4.625057 5.362570 5.998213 0.000000 5.208750 4.559966 5.475221 6.640578 5.747816 4.783813 3.388308 3.853349 6.948977 6.415442 2.157965 3.392926 1.083364 2.147288 5.480754 7.842549 5.103994 5.148369 6.788661 7.663350 7.538106 5.821620 7.051811 7.158463 2.493036 0.000000 4.564863 2.623348 3.905945 4.493439 5.673568 5.345478 3.867594 3.374427 6.797164 6.307254 3.416946 2.135079 2.165990 1.083545 3.555997 5.730135 5.961479 5.849709 6.638920 7.199185 7.657372 5.766589 7.222939 6.706432 4.316694 2.490503 0.000000 4.421093 2.345605 3.157331 1.009610 5.871088 6.700016 5.894638 4.522062 6.434079 6.217107 6.535345 3.736964 6.009543 4.671782 2.023167 2.150472 7.509918 7.266857 6.441210 6.099495 7.498366 6.095903 7.301283 5.837066 7.618292 6.806221 4.563770 0.000000 5.850486 4.305439 3.875499 2.073923 7.219426 8.183848 7.571873 6.208180 7.339314 7.732649 8.314610 5.594016 7.861357 6.554849 3.308942 1.088165 9.106541 8.539957 7.166749 6.820290 8.404524 7.866276 8.755818 7.214535 9.379459 8.658735 6.430400 2.310508 0.000000 5.638955 4.012071 2.870395 2.111458 7.028931 7.734658 7.017449 5.768950 7.119639 7.851169 7.615607 5.082450 7.104052 5.868905 2.768465 1.091999 8.744933 7.921814 6.708473 6.814776 8.196966 7.999488 8.862027 7.548695 8.639483 7.828779 5.718882 2.867422 1.774172 0.000000 4.806891 4.029960 2.865311 2.110937 6.054850 7.034530 6.627063 5.343470 5.927744 6.784549 7.511641 5.044824 7.299227 6.152117 2.771201 1.091877 8.019257 7.236714 5.629726 5.430119 6.975328 7.110547 7.737372 6.331861 8.521467 8.189371 6.283534 2.868787 1.774048 1.776341 0.000000 C12H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.587,-.9852,.1879;1.6398,.7414,.82;2.1177,-.0604,-1.2736;3.4692,-.511,.5101;-1.9841,-1.5112,.0506;-2.7987,-.3164,-.5181;-1.8951,.8631,-.2719;-.6485,.3712,.1092;-1.9113,-2.7016,-.8867;-2.4378,-1.8956,1.4524;-2.1009,2.231,-.3862;.4096,1.2331,.3694;-1.0383,3.1042,-.1188;.2122,2.6057,.2517;2.4026,.0306,-.0863;4.451,-1.2814,-.2442;-3.764,-.2242,-.017;-2.9871,-.4426,-1.5885;-1.5166,-2.3994,-1.8595;-1.2714,-3.4833,-.4697;-2.9129,-3.1147,-1.0307;-2.442,-1.0197,2.1066;-3.451,-2.304,1.4137;-1.7712,-2.6506,1.8757;-3.0701,2.6186,-.6791;-1.1822,4.1748,-.2002;1.0422,3.2703,.4604;3.5891,-.3704,1.5027;5.2238,-1.6148,.4455;4.9112,-.6709,-1.0239;3.9885,-2.1554,-.7074; 0.7387164 0.4123422 0.2980966 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= 442 RedAO= T EigKep= 1.07D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.11D-07 NBFU= 441 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= 457 457 457 457 457 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.011090102125 -747.011090102 1 7.438782771606e+02 -4.004224994766e+03 1.383517461117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9589 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 830000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.35D-14 1.04D-09 XBig12= 1.66D+02 6.66D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.35D-14 1.04D-09 XBig12= 2.45D+01 1.22D+00. 93 vectors produced by pass 2 Test12= 2.35D-14 1.04D-09 XBig12= 1.65D-01 3.16D-02. 93 vectors produced by pass 3 Test12= 2.35D-14 1.04D-09 XBig12= 4.63D-04 1.95D-03. 93 vectors produced by pass 4 Test12= 2.35D-14 1.04D-09 XBig12= 1.04D-06 7.87D-05. 80 vectors produced by pass 5 Test12= 2.35D-14 1.04D-09 XBig12= 1.66D-09 2.53D-06. 30 vectors produced by pass 6 Test12= 2.35D-14 1.04D-09 XBig12= 2.42D-12 1.67D-07. 3 vectors produced by pass 7 Test12= 2.35D-14 1.04D-09 XBig12= 3.68D-15 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 578 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.827 -4.642 249.772 19.360 -0.967 178.128 248.883 -5.389 250.948 25.361 -1.783 185.438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33063.800S 2023-03-23T02:11:12.000 -19.18174 -19.15505 -19.11449 -14.34902 -10.33459 -10.24066 -10.24038 -10.23484 -10.19902 -10.18380 -10.18075 -10.17816 -10.17544 -10.17502 -10.15671 -10.15606 -1.12473 -1.07218 -1.03519 -0.94172 -0.86331 -0.81501 -0.77435 -0.75480 -0.71348 -0.69332 -0.68997 -0.63576 -0.61251 -0.59308 -0.57411 -0.56840 -0.51116 -0.50392 -0.49064 -0.47885 -0.47265 -0.46932 -0.45584 -0.43962 -0.43658 -0.42089 -0.41475 -0.41128 -0.40079 -0.39673 -0.38580 -0.37964 -0.37213 -0.36843 -0.35785 -0.35330 -0.33361 -0.32631 -0.32327 -0.30702 -0.27477 -0.25427 -0.22626 -0.02014 -0.00504 0.00309 0.01677 0.01897 0.02635 0.02926 0.03639 0.03837 0.04140 0.04273 0.05293 0.05679 0.06059 0.06244 0.06847 0.07200 0.07666 0.08120 0.09015 0.09195 0.09679 0.09814 0.10124 0.10625 0.11625 0.12068 0.12173 0.12881 0.13025 0.13574 0.14052 0.14415 0.14809 0.15064 0.15888 0.16411 0.16848 0.17286 0.17506 0.17830 0.18291 0.18585 0.18614 0.19384 0.19960 0.20192 0.20340 0.21167 0.21384 0.21521 0.21725 0.22005 0.22254 0.22670 0.23126 0.23596 0.24048 0.24423 0.24542 0.25224 0.25429 0.25596 0.25915 0.26354 0.26810 0.27416 0.27772 0.27953 0.28437 0.28737 0.29301 0.29653 0.30051 0.31110 0.31474 0.31950 0.32977 0.33207 0.33650 0.35038 0.35067 0.35509 0.36545 0.36566 0.37676 0.38192 0.38629 0.39533 0.40415 0.41314 0.42617 0.42963 0.43610 0.44754 0.45111 0.46356 0.46861 0.48397 0.49717 0.50390 0.51478 0.52250 0.53699 0.54181 0.54258 0.55217 0.56206 0.56555 0.57160 0.58098 0.58535 0.60714 0.61138 0.61319 0.62354 0.62903 0.63503 0.64012 0.64832 0.65515 0.66105 0.66261 0.67006 0.67378 0.67661 0.68294 0.68699 0.69628 0.70072 0.70811 0.72519 0.72809 0.73623 0.73800 0.74590 0.75547 0.77000 0.77148 0.79296 0.79731 0.80971 0.81861 0.82221 0.83166 0.83919 0.85879 0.86637 0.87798 0.88424 0.90610 0.91539 0.92020 0.92699 0.94586 0.94690 0.98992 0.99895 1.00840 1.02304 1.02901 1.04280 1.05357 1.05991 1.07810 1.08918 1.11357 1.11771 1.14085 1.15184 1.15511 1.17645 1.18203 1.21391 1.21625 1.22934 1.23985 1.26697 1.28228 1.30567 1.32503 1.33328 1.33555 1.36517 1.37063 1.39508 1.41300 1.44486 1.45144 1.45814 1.46515 1.46761 1.47455 1.47823 1.49693 1.50184 1.51300 1.52139 1.53516 1.54079 1.55447 1.56007 1.56559 1.58208 1.59417 1.60208 1.61835 1.62813 1.63305 1.64059 1.65456 1.65974 1.66504 1.67092 1.68107 1.70246 1.71656 1.72509 1.73810 1.74987 1.76141 1.76970 1.77711 1.78397 1.78666 1.79575 1.80897 1.82284 1.83826 1.84358 1.86795 1.88091 1.89928 1.90458 1.91555 1.93184 1.94261 1.95968 1.96333 1.97614 1.98377 1.99984 2.00824 2.03291 2.04035 2.06275 2.06706 2.07589 2.09244 2.12583 2.13184 2.15824 2.17344 2.19670 2.20949 2.22848 2.23533 2.26882 2.28861 2.30963 2.32681 2.33050 2.37044 2.39091 2.39840 2.42984 2.43423 2.48786 2.49435 2.49782 2.51108 2.51665 2.52603 2.53388 2.53935 2.56384 2.57443 2.58119 2.59173 2.59952 2.60656 2.62748 2.65026 2.65607 2.66746 2.68055 2.69844 2.70731 2.71805 2.72863 2.74343 2.74942 2.76658 2.77575 2.78040 2.78435 2.80147 2.81925 2.84377 2.85278 2.85633 2.87316 2.90528 2.90903 2.93307 2.94477 2.97609 2.99470 3.00476 3.02382 3.02825 3.06018 3.07237 3.09162 3.10507 3.11299 3.11866 3.16618 3.18361 3.21265 3.23380 3.26137 3.30026 3.34383 3.36258 3.38843 3.40734 3.41418 3.46056 3.53437 3.58876 3.59696 3.63970 3.66935 3.69326 3.75732 3.76449 3.79037 3.80457 3.81375 3.83669 3.85490 3.87045 3.87442 3.94539 4.02887 4.05111 4.08336 4.12483 4.19754 4.24615 4.32040 4.32808 4.36294 4.82105 4.85183 4.89735 5.07552 5.11461 5.14122 5.20572 5.42128 5.43428 5.71967 5.79229 5.93524 23.57058 23.77379 23.83969 23.91835 23.92980 23.94404 23.96244 23.98104 23.99393 24.06406 24.09574 24.18792 35.61138 49.92717 50.00635 50.01280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.092608 -0.137554 -0.442961 -0.367615 0.427949 -0.762285 1.513554 -0.658961 -0.559757 -0.483586 -0.677387 -0.433155 -0.134492 0.178359 0.139753 -0.288485 0.195078 0.196484 0.172238 0.168902 0.170968 0.164454 0.169489 0.171963 0.162921 0.167227 0.163898 0.346566 0.172231 0.176308 0.180506 -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 N C C C C C C C C C C C C -0.092608 -0.137554 -0.442961 -0.021049 0.427949 -0.370724 1.513554 -0.658961 -0.047649 0.022320 -0.514466 -0.433155 0.032735 0.342257 0.139753 0.240560 0.00000 -4.52096016e-01 -6.37352867e-01 1.14670626e+00 2.45826880e+02 -4.64188487e+00 2.49772249e+02 1.93601080e+01 -9.66851356e-01 1.78127881e+02 -8.0138 -0.0008 0.0004 0.0004 4.5413 5.9709 29.1881 43.6931 51.4836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0411 43.6488 51.4720 63.8926 73.5968 130.9783 138.5361 215.6944 226.0664 250.4011 255.5615 292.6421 301.8788 325.0315 346.7759 364.6821 397.0842 416.4206 460.6848 501.2585 533.8332 547.7670 561.5298 599.4539 637.5442 704.8429 741.5638 757.5728 766.7132 767.1912 795.3899 850.7969 870.2116 907.0869 923.5754 934.5323 960.2187 974.8073 984.9703 1024.5023 1032.4465 1068.9823 1104.9868 1126.0329 1150.0800 1157.9029 1174.6879 1195.3088 1213.8131 1238.5937 1259.3656 1259.5275 1283.4273 1297.8734 1316.0453 1361.7050 1401.7145 1410.8555 1454.1881 1466.0169 1469.0022 1472.2508 1473.4227 1479.9899 1483.7756 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EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 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1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Carbofuran/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 458 A 442 A 442 696 458 59 59 1129.8353403981 31 31 31 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 -0.0274674438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.887771 0.000000 3.210355 2.292160 0.000000 4.096522 2.238558 2.282818 0.000000 1.499116 4.335729 4.547812 5.563255 0.000000 2.416097 4.754957 4.980664 6.354682 1.553979 0.000000 2.310615 3.701676 4.237701 5.592435 2.397843 1.506110 0.000000 1.360080 2.424601 3.122494 4.230214 2.308818 2.342969 1.393249 0.000000 2.419619 5.232310 4.833028 5.974916 1.516861 2.571555 3.617412 3.468207 0.000000 2.419360 4.897019 5.617061 6.139900 1.522667 2.550854 3.298243 3.184987 2.529460 0.000000 3.600786 4.203145 4.881993 6.272774 3.769498 2.644545 1.388003 2.411161 4.961606 4.530220 0.000000 2.438681 1.399387 2.699956 3.524625 3.655512 3.671746 2.420669 1.389334 4.737758 4.366899 2.805180 0.000000 4.125626 3.692737 4.616051 5.812275 4.714357 3.867616 2.404103 2.770030 5.921055 5.424464 1.401025 2.415673 0.000000 3.679355 2.415926 3.614554 4.515367 4.670495 4.265779 2.784150 2.398820 5.828637 5.359707 2.428505 1.391692 1.396258 0.000000 3.169384 1.381425 1.224411 1.336628 4.651797 5.230771 4.381538 3.076325 5.168724 5.432129 5.021282 2.371881 4.613876 3.397529 0.000000 5.065140 3.623115 2.827523 1.458252 6.445888 7.318773 6.698677 5.372240 6.550419 7.121210 7.435329 4.799192 7.027193 5.772590 2.437647 0.000000 3.273340 5.552857 6.016660 7.258094 2.197593 1.091539 2.177224 3.174398 3.213540 2.590616 2.988410 4.437591 4.303240 4.887867 6.172327 8.285885 0.000000 3.034937 5.348941 5.128761 6.789208 2.198858 1.094209 2.151968 3.002259 2.598686 3.414659 3.062591 4.263699 4.305536 4.786913 5.615193 7.605015 1.766663 0.000000 2.656316 5.196847 4.361504 5.834374 2.157726 2.789669 3.647996 3.507931 1.092375 3.474277 4.894203 4.676921 5.792108 5.700664 4.940673 6.282630 3.630056 2.462718 0.000000 2.672272 5.290151 4.883438 5.680458 2.160435 3.516303 4.395368 3.947126 1.092861 2.752378 5.774790 5.076808 6.600882 6.308497 5.098311 6.135491 4.127939 3.666229 1.779402 0.000000 3.380826 6.246773 5.890266 7.062978 2.145532 2.847247 4.175567 4.310300 1.093051 2.806706 5.445393 5.648316 6.559021 6.643416 6.248263 7.629353 3.179207 2.730760 1.774307 1.773498 0.000000 2.669004 4.627931 5.756402 6.144099 2.162954 2.740574 3.082431 3.023349 3.474262 1.093307 4.110623 4.027982 4.891671 4.860966 5.420538 7.287534 2.624880 3.779421 4.299958 3.751925 3.801812 0.000000 3.382934 5.961793 6.577622 7.205576 2.153692 2.847494 3.910664 4.088076 2.796551 1.093026 5.062551 5.339122 6.117042 6.234994 6.478059 8.138502 2.543762 3.562818 3.803212 3.112616 2.630952 1.774179 0.000000 2.650437 4.924989 5.634812 5.822829 2.162071 3.497844 4.119996 3.675947 2.766473 1.092561 5.390320 4.702000 6.134565 5.848154 5.334775 6.714541 3.666222 4.284269 3.752289 2.538547 3.156950 1.778562 1.776239 0.000000 4.461458 5.287145 5.868773 7.346457 4.332119 2.951835 2.151262 3.396463 5.448873 5.031948 1.084132 3.889310 2.162823 3.411742 6.082713 8.483226 3.000210 3.194474 5.383936 6.364857 5.746232 4.625057 5.362570 5.998213 0.000000 5.208750 4.559966 5.475221 6.640578 5.747816 4.783813 3.388308 3.853349 6.948977 6.415442 2.157965 3.392926 1.083364 2.147288 5.480754 7.842549 5.103994 5.148369 6.788661 7.663350 7.538106 5.821620 7.051811 7.158463 2.493036 0.000000 4.564863 2.623348 3.905945 4.493439 5.673568 5.345478 3.867594 3.374427 6.797164 6.307254 3.416946 2.135079 2.165990 1.083545 3.555997 5.730135 5.961479 5.849709 6.638920 7.199185 7.657372 5.766589 7.222939 6.706432 4.316694 2.490503 0.000000 4.421093 2.345605 3.157331 1.009610 5.871088 6.700016 5.894638 4.522062 6.434079 6.217107 6.535345 3.736964 6.009543 4.671782 2.023167 2.150472 7.509918 7.266857 6.441210 6.099495 7.498366 6.095903 7.301283 5.837066 7.618292 6.806221 4.563770 0.000000 5.850486 4.305439 3.875499 2.073923 7.219426 8.183848 7.571873 6.208180 7.339314 7.732649 8.314610 5.594016 7.861357 6.554849 3.308942 1.088165 9.106541 8.539957 7.166749 6.820290 8.404524 7.866276 8.755818 7.214535 9.379459 8.658735 6.430400 2.310508 0.000000 5.638955 4.012071 2.870395 2.111458 7.028931 7.734658 7.017449 5.768950 7.119639 7.851169 7.615607 5.082450 7.104052 5.868905 2.768465 1.091999 8.744933 7.921814 6.708473 6.814776 8.196966 7.999488 8.862027 7.548695 8.639483 7.828779 5.718882 2.867422 1.774172 0.000000 4.806891 4.029960 2.865311 2.110937 6.054850 7.034530 6.627063 5.343470 5.927744 6.784549 7.511641 5.044824 7.299227 6.152117 2.771201 1.091877 8.019257 7.236714 5.629726 5.430119 6.975328 7.110547 7.737372 6.331861 8.521467 8.189371 6.283534 2.868787 1.774048 1.776341 0.000000 C12H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.587,-.9852,.1879;1.6398,.7414,.82;2.1177,-.0604,-1.2736;3.4692,-.511,.5101;-1.9841,-1.5112,.0506;-2.7987,-.3164,-.5181;-1.8951,.8631,-.2719;-.6485,.3712,.1092;-1.9113,-2.7016,-.8867;-2.4378,-1.8956,1.4524;-2.1009,2.231,-.3862;.4096,1.2331,.3694;-1.0383,3.1042,-.1188;.2122,2.6057,.2517;2.4026,.0306,-.0863;4.451,-1.2814,-.2442;-3.764,-.2242,-.017;-2.9871,-.4426,-1.5885;-1.5166,-2.3994,-1.8595;-1.2714,-3.4833,-.4697;-2.9129,-3.1147,-1.0307;-2.442,-1.0197,2.1066;-3.451,-2.304,1.4137;-1.7712,-2.6506,1.8757;-3.0701,2.6186,-.6791;-1.1822,4.1748,-.2002;1.0422,3.2703,.4604;3.5891,-.3704,1.5027;5.2238,-1.6148,.4455;4.9112,-.6709,-1.0239;3.9885,-2.1554,-.7074; 0.7387164 0.4123422 0.2980966 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= 442 RedAO= T EigKep= 1.07D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.11D-07 NBFU= 441 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= 457 457 457 457 457 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.011090102099 -747.011090102 1 7.438782771915e+02 -4.004224995444e+03 1.383517461765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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. PT415.800S 2023-03-23T02:12:29.000 -19.18174 -19.15505 -19.11449 -14.34902 -10.33459 -10.24066 -10.24038 -10.23484 -10.19902 -10.18380 -10.18075 -10.17816 -10.17544 -10.17502 -10.15671 -10.15606 -1.12473 -1.07218 -1.03519 -0.94172 -0.86331 -0.81501 -0.77435 -0.75480 -0.71348 -0.69332 -0.68997 -0.63576 -0.61251 -0.59308 -0.57411 -0.56840 -0.51116 -0.50392 -0.49064 -0.47885 -0.47265 -0.46932 -0.45584 -0.43962 -0.43658 -0.42089 -0.41475 -0.41128 -0.40079 -0.39673 -0.38580 -0.37964 -0.37213 -0.36843 -0.35785 -0.35330 -0.33361 -0.32631 -0.32327 -0.30702 -0.27477 -0.25427 -0.22626 -0.02014 -0.00504 0.00309 0.01677 0.01897 0.02635 0.02926 0.03639 0.03837 0.04140 0.04273 0.05293 0.05679 0.06059 0.06244 0.06847 0.07200 0.07666 0.08120 0.09015 0.09195 0.09679 0.09814 0.10124 0.10625 0.11625 0.12068 0.12173 0.12881 0.13025 0.13574 0.14052 0.14415 0.14809 0.15064 0.15888 0.16411 0.16848 0.17286 0.17506 0.17830 0.18291 0.18585 0.18614 0.19384 0.19960 0.20192 0.20340 0.21167 0.21384 0.21521 0.21725 0.22005 0.22254 0.22670 0.23126 0.23596 0.24048 0.24423 0.24542 0.25224 0.25429 0.25596 0.25915 0.26354 0.26810 0.27416 0.27772 0.27953 0.28437 0.28737 0.29301 0.29653 0.30051 0.31110 0.31474 0.31950 0.32977 0.33207 0.33650 0.35038 0.35067 0.35509 0.36545 0.36566 0.37676 0.38192 0.38629 0.39533 0.40415 0.41314 0.42617 0.42963 0.43610 0.44754 0.45111 0.46356 0.46861 0.48397 0.49717 0.50390 0.51478 0.52250 0.53699 0.54181 0.54258 0.55217 0.56206 0.56555 0.57160 0.58098 0.58535 0.60714 0.61138 0.61319 0.62354 0.62903 0.63503 0.64012 0.64832 0.65515 0.66105 0.66261 0.67006 0.67378 0.67661 0.68294 0.68699 0.69628 0.70072 0.70811 0.72519 0.72809 0.73623 0.73800 0.74590 0.75547 0.77000 0.77148 0.79296 0.79731 0.80971 0.81861 0.82221 0.83166 0.83919 0.85879 0.86637 0.87798 0.88424 0.90610 0.91539 0.92020 0.92699 0.94586 0.94690 0.98992 0.99895 1.00840 1.02304 1.02901 1.04280 1.05357 1.05991 1.07810 1.08918 1.11357 1.11771 1.14085 1.15184 1.15511 1.17645 1.18203 1.21391 1.21625 1.22934 1.23985 1.26697 1.28228 1.30567 1.32503 1.33328 1.33555 1.36517 1.37063 1.39508 1.41300 1.44486 1.45144 1.45814 1.46515 1.46761 1.47455 1.47823 1.49693 1.50184 1.51300 1.52139 1.53516 1.54079 1.55447 1.56007 1.56559 1.58208 1.59417 1.60208 1.61835 1.62813 1.63305 1.64059 1.65456 1.65974 1.66504 1.67092 1.68107 1.70246 1.71656 1.72509 1.73810 1.74987 1.76141 1.76970 1.77711 1.78397 1.78666 1.79575 1.80897 1.82284 1.83826 1.84358 1.86795 1.88091 1.89928 1.90458 1.91555 1.93184 1.94261 1.95968 1.96333 1.97614 1.98377 1.99984 2.00824 2.03291 2.04035 2.06275 2.06706 2.07589 2.09244 2.12583 2.13184 2.15824 2.17344 2.19670 2.20949 2.22848 2.23533 2.26882 2.28861 2.30963 2.32681 2.33050 2.37044 2.39091 2.39840 2.42984 2.43423 2.48786 2.49435 2.49782 2.51108 2.51665 2.52603 2.53388 2.53935 2.56384 2.57443 2.58119 2.59173 2.59952 2.60656 2.62748 2.65026 2.65607 2.66746 2.68055 2.69844 2.70731 2.71805 2.72863 2.74343 2.74942 2.76658 2.77575 2.78040 2.78435 2.80147 2.81925 2.84377 2.85278 2.85633 2.87316 2.90528 2.90903 2.93307 2.94477 2.97609 2.99470 3.00476 3.02382 3.02825 3.06018 3.07237 3.09162 3.10507 3.11299 3.11866 3.16618 3.18361 3.21265 3.23380 3.26137 3.30026 3.34383 3.36258 3.38843 3.40734 3.41418 3.46056 3.53437 3.58876 3.59696 3.63970 3.66935 3.69326 3.75732 3.76449 3.79037 3.80457 3.81375 3.83669 3.85490 3.87045 3.87442 3.94539 4.02887 4.05111 4.08336 4.12483 4.19754 4.24615 4.32040 4.32808 4.36294 4.82105 4.85183 4.89735 5.07552 5.11461 5.14122 5.20572 5.42128 5.43428 5.71967 5.79229 5.93524 23.57058 23.77379 23.83969 23.91835 23.92980 23.94404 23.96244 23.98104 23.99393 24.06406 24.09574 24.18792 35.61138 49.92717 50.00635 50.01280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.092608 -0.137554 -0.442961 -0.367615 0.427949 -0.762285 1.513554 -0.658962 -0.559757 -0.483586 -0.677387 -0.433154 -0.134492 0.178359 0.139753 -0.288485 0.195078 0.196484 0.172238 0.168902 0.170968 0.164454 0.169489 0.171963 0.162921 0.167227 0.163898 0.346566 0.172231 0.176308 0.180506 -0.00000 -1.1491 -1.6200 2.9146 3.5270 -62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395 20.4584 -3.0801 -17.3782 -1.9545 11.3172 -1.0395 85.5747 5.4868 12.3688 1.9830 -38.3056 22.6049 4.7634 -12.5320 -1.0164 0.3292 -2458.2955 -1584.5843 -410.3579 -115.0941 106.0436 -3.1499 -4.7994 42.7022 1.3356 -718.4830 -560.3507 -375.6851 -21.8328 14.8092 1.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-23T00:00:00.000 0 Wavefunction Carbofuran/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-747.0110901 RMSD=3.706e-09 Dipole=0.3596371,0.8774465,1.0130617 Quadrupole=15.8841115,-2.7645615,-13.11955,-1.4456079,-7.3031233,-1.9518832 PG=C01 [X(C12H15N1O3)] 0 0.5638933487 1.0565071589 0.0204422318 0 -1.5388870488 -0.7032002105 0.9265135682 0 -2.0058803552 -0.3525271524 -1.290002421 0 -3.4503709297 0.3088264949 0.3493015193 0 1.9185281432 1.6639861076 -0.187603948 0 2.8451383219 0.4570428124 -0.5030919042 0 2.0303389138 -0.7275491047 -0.054526195 0 0.7360309344 -0.2803360977 0.2022048914 0 1.783816269 2.6465228997 -1.3353586315 0 2.2911315732 2.3419254206 1.1239139622 0 2.348339028 -2.0700731156 0.0973210166 0 -0.2584540114 -1.1646680928 0.6012109914 0 1.3500815472 -2.9643695958 0.5054701841 0 0.0516483514 -2.513141356 0.7504194327 0 -2.3239000751 -0.2426883643 -0.1127256879 0 -4.4635339011 0.8377034161 -0.5563960079 0 3.7966850282 0.5428991926 0.0247755769 0 3.0600767081 0.3954615571 -1.5742144698 0 1.4486548672 2.1346121337 -2.2402876748 0 1.0695202138 3.4354289759 -1.0868556711 0 2.7537866022 3.1087221714 -1.536080464 0 2.3422822382 1.6080484092 1.9326965646 0 3.2691935723 2.8203053253 1.0277218735 0 1.5521249131 3.1037121847 1.3832202885 0 3.3549603072 -2.422074062 -0.0980037704 0 1.5816063853 -4.0151400591 0.6317819888 0 -0.7294845436 -3.194674624 1.0657182217 0 -3.5931571648 0.3475973232 1.3480116128 0 -5.2840402829 1.2278832714 0.0424632006 0 -4.8462263321 0.0547728857 -1.2144439715 0 -4.0563473663 1.64516513 -1.168277655 Gaussian 16 23-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H15NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5639,1.0565,.0204;-1.5389,-.7032,.9265;-2.0059,-.3525,-1.29;-3.4504,.3088,.3493;1.9185,1.664,-.1876;2.8451,.457,-.5031;2.0303,-.7275,-.0545;.736,-.2803,.2022;1.7838,2.6465,-1.3354;2.2911,2.3419,1.1239;2.3483,-2.0701,.0973;-.2585,-1.1647,.6012;1.3501,-2.9644,.5055;.0516,-2.5131,.7504;-2.3239,-.2427,-.1127;-4.4635,.8377,-.5564;3.7967,.5429,.0248;3.0601,.3955,-1.5742;1.4487,2.1346,-2.2403;1.0695,3.4354,-1.0869;2.7538,3.1087,-1.5361;2.3423,1.608,1.9327;3.2692,2.8203,1.0277;1.5521,3.1037,1.3832;3.355,-2.4221,-.098;1.5816,-4.0151,.6318;-.7295,-3.1947,1.0657;-3.5932,.3476,1.348;-5.284,1.2279,.0425;-4.8462,.0548,-1.2144;-4.0563,1.6452,-1.1683; oldchk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/water/CONF2/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Carbofuran/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 458 A 442 A 442 696 458 59 59 1129.8353403981 31 31 31 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 -0.0274674438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.887771 0.000000 3.210355 2.292160 0.000000 4.096522 2.238558 2.282818 0.000000 1.499116 4.335729 4.547812 5.563255 0.000000 2.416097 4.754957 4.980664 6.354682 1.553979 0.000000 2.310615 3.701676 4.237701 5.592435 2.397843 1.506110 0.000000 1.360080 2.424601 3.122494 4.230214 2.308818 2.342969 1.393249 0.000000 2.419619 5.232310 4.833028 5.974916 1.516861 2.571555 3.617412 3.468207 0.000000 2.419360 4.897019 5.617061 6.139900 1.522667 2.550854 3.298243 3.184987 2.529460 0.000000 3.600786 4.203145 4.881993 6.272774 3.769498 2.644545 1.388003 2.411161 4.961606 4.530220 0.000000 2.438681 1.399387 2.699956 3.524625 3.655512 3.671746 2.420669 1.389334 4.737758 4.366899 2.805180 0.000000 4.125626 3.692737 4.616051 5.812275 4.714357 3.867616 2.404103 2.770030 5.921055 5.424464 1.401025 2.415673 0.000000 3.679355 2.415926 3.614554 4.515367 4.670495 4.265779 2.784150 2.398820 5.828637 5.359707 2.428505 1.391692 1.396258 0.000000 3.169384 1.381425 1.224411 1.336628 4.651797 5.230771 4.381538 3.076325 5.168724 5.432129 5.021282 2.371881 4.613876 3.397529 0.000000 5.065140 3.623115 2.827523 1.458252 6.445888 7.318773 6.698677 5.372240 6.550419 7.121210 7.435329 4.799192 7.027193 5.772590 2.437647 0.000000 3.273340 5.552857 6.016660 7.258094 2.197593 1.091539 2.177224 3.174398 3.213540 2.590616 2.988410 4.437591 4.303240 4.887867 6.172327 8.285885 0.000000 3.034937 5.348941 5.128761 6.789208 2.198858 1.094209 2.151968 3.002259 2.598686 3.414659 3.062591 4.263699 4.305536 4.786913 5.615193 7.605015 1.766663 0.000000 2.656316 5.196847 4.361504 5.834374 2.157726 2.789669 3.647996 3.507931 1.092375 3.474277 4.894203 4.676921 5.792108 5.700664 4.940673 6.282630 3.630056 2.462718 0.000000 2.672272 5.290151 4.883438 5.680458 2.160435 3.516303 4.395368 3.947126 1.092861 2.752378 5.774790 5.076808 6.600882 6.308497 5.098311 6.135491 4.127939 3.666229 1.779402 0.000000 3.380826 6.246773 5.890266 7.062978 2.145532 2.847247 4.175567 4.310300 1.093051 2.806706 5.445393 5.648316 6.559021 6.643416 6.248263 7.629353 3.179207 2.730760 1.774307 1.773498 0.000000 2.669004 4.627931 5.756402 6.144099 2.162954 2.740574 3.082431 3.023349 3.474262 1.093307 4.110623 4.027982 4.891671 4.860966 5.420538 7.287534 2.624880 3.779421 4.299958 3.751925 3.801812 0.000000 3.382934 5.961793 6.577622 7.205576 2.153692 2.847494 3.910664 4.088076 2.796551 1.093026 5.062551 5.339122 6.117042 6.234994 6.478059 8.138502 2.543762 3.562818 3.803212 3.112616 2.630952 1.774179 0.000000 2.650437 4.924989 5.634812 5.822829 2.162071 3.497844 4.119996 3.675947 2.766473 1.092561 5.390320 4.702000 6.134565 5.848154 5.334775 6.714541 3.666222 4.284269 3.752289 2.538547 3.156950 1.778562 1.776239 0.000000 4.461458 5.287145 5.868773 7.346457 4.332119 2.951835 2.151262 3.396463 5.448873 5.031948 1.084132 3.889310 2.162823 3.411742 6.082713 8.483226 3.000210 3.194474 5.383936 6.364857 5.746232 4.625057 5.362570 5.998213 0.000000 5.208750 4.559966 5.475221 6.640578 5.747816 4.783813 3.388308 3.853349 6.948977 6.415442 2.157965 3.392926 1.083364 2.147288 5.480754 7.842549 5.103994 5.148369 6.788661 7.663350 7.538106 5.821620 7.051811 7.158463 2.493036 0.000000 4.564863 2.623348 3.905945 4.493439 5.673568 5.345478 3.867594 3.374427 6.797164 6.307254 3.416946 2.135079 2.165990 1.083545 3.555997 5.730135 5.961479 5.849709 6.638920 7.199185 7.657372 5.766589 7.222939 6.706432 4.316694 2.490503 0.000000 4.421093 2.345605 3.157331 1.009610 5.871088 6.700016 5.894638 4.522062 6.434079 6.217107 6.535345 3.736964 6.009543 4.671782 2.023167 2.150472 7.509918 7.266857 6.441210 6.099495 7.498366 6.095903 7.301283 5.837066 7.618292 6.806221 4.563770 0.000000 5.850486 4.305439 3.875499 2.073923 7.219426 8.183848 7.571873 6.208180 7.339314 7.732649 8.314610 5.594016 7.861357 6.554849 3.308942 1.088165 9.106541 8.539957 7.166749 6.820290 8.404524 7.866276 8.755818 7.214535 9.379459 8.658735 6.430400 2.310508 0.000000 5.638955 4.012071 2.870395 2.111458 7.028931 7.734658 7.017449 5.768950 7.119639 7.851169 7.615607 5.082450 7.104052 5.868905 2.768465 1.091999 8.744933 7.921814 6.708473 6.814776 8.196966 7.999488 8.862027 7.548695 8.639483 7.828779 5.718882 2.867422 1.774172 0.000000 4.806891 4.029960 2.865311 2.110937 6.054850 7.034530 6.627063 5.343470 5.927744 6.784549 7.511641 5.044824 7.299227 6.152117 2.771201 1.091877 8.019257 7.236714 5.629726 5.430119 6.975328 7.110547 7.737372 6.331861 8.521467 8.189371 6.283534 2.868787 1.774048 1.776341 0.000000 C12H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.587,-.9852,.1879;1.6398,.7414,.82;2.1177,-.0604,-1.2736;3.4692,-.511,.5101;-1.9841,-1.5112,.0506;-2.7987,-.3164,-.5181;-1.8951,.8631,-.2719;-.6485,.3712,.1092;-1.9113,-2.7016,-.8867;-2.4378,-1.8956,1.4524;-2.1009,2.231,-.3862;.4096,1.2331,.3694;-1.0383,3.1042,-.1188;.2122,2.6057,.2517;2.4026,.0306,-.0863;4.451,-1.2814,-.2442;-3.764,-.2242,-.017;-2.9871,-.4426,-1.5885;-1.5166,-2.3994,-1.8595;-1.2714,-3.4833,-.4697;-2.9129,-3.1147,-1.0307;-2.442,-1.0197,2.1066;-3.451,-2.304,1.4137;-1.7712,-2.6506,1.8757;-3.0701,2.6186,-.6791;-1.1822,4.1748,-.2002;1.0422,3.2703,.4604;3.5891,-.3704,1.5027;5.2238,-1.6148,.4455;4.9112,-.6709,-1.0239;3.9885,-2.1554,-.7074; 0.7387164 0.4123422 0.2980966 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= 442 RedAO= T EigKep= 1.07D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.11D-07 NBFU= 441 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= 457 457 457 457 457 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.011090102097 -747.011090102 1 7.438782771915e+02 -4.004224995444e+03 1.383517461765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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 4.8367 256.34 0.0868 0.000 58 61 0.25894 59 60 0.65498 -746.833344541 2 Singlet-A 5.5009 225.39 0.0428 0.000 58 60 -0.30429 59 61 0.59605 59 62 -0.20440 3 Singlet-A 5.5224 224.51 0.0121 0.000 58 60 -0.11785 59 61 0.17369 59 62 0.65517 59 63 0.10635 4 Singlet-A 5.9387 208.77 0.0055 0.000 59 63 0.15729 59 64 0.67505 5 Singlet-A 6.0227 205.86 0.0067 0.000 59 63 0.63196 59 64 -0.13988 59 65 -0.21360 6 Singlet-A 6.0746 204.10 0.1963 0.000 57 60 -0.16210 58 60 0.31310 58 61 0.19762 59 61 0.13367 59 63 0.14890 59 65 0.50362 7 Singlet-A 6.1461 201.73 0.3009 0.000 57 60 -0.27193 58 60 0.43167 59 61 0.22035 59 63 -0.13443 59 65 -0.39030 8 Singlet-A 6.2791 197.46 0.2352 0.000 57 60 0.32705 58 60 0.17094 58 61 -0.34592 58 62 0.39359 59 60 0.13439 59 61 0.11669 9 Singlet-A 6.3006 196.78 0.1942 0.000 57 60 -0.16661 58 60 -0.17955 58 61 0.27222 58 62 0.48766 59 60 -0.11867 59 61 -0.11589 59 65 -0.11129 59 66 -0.20681 10 Singlet-A 6.3249 196.03 0.0134 0.000 57 60 -0.21684 58 62 0.23552 59 66 0.58326 59 68 -0.11432 PT18030.100S 2023-03-23T02:51:09.000 -19.18174 -19.15505 -19.11449 -14.34902 -10.33459 -10.24066 -10.24038 -10.23484 -10.19902 -10.18380 -10.18075 -10.17816 -10.17544 -10.17502 -10.15671 -10.15606 -1.12473 -1.07218 -1.03519 -0.94172 -0.86331 -0.81501 -0.77435 -0.75480 -0.71348 -0.69332 -0.68997 -0.63576 -0.61251 -0.59308 -0.57411 -0.56840 -0.51116 -0.50392 -0.49064 -0.47885 -0.47265 -0.46932 -0.45584 -0.43962 -0.43658 -0.42089 -0.41475 -0.41128 -0.40079 -0.39673 -0.38580 -0.37964 -0.37213 -0.36843 -0.35785 -0.35330 -0.33361 -0.32631 -0.32327 -0.30702 -0.27477 -0.25427 -0.22626 -0.02014 -0.00504 0.00309 0.01677 0.01897 0.02635 0.02926 0.03639 0.03837 0.04140 0.04273 0.05293 0.05679 0.06059 0.06244 0.06847 0.07200 0.07666 0.08120 0.09015 0.09195 0.09679 0.09814 0.10124 0.10625 0.11625 0.12068 0.12173 0.12881 0.13025 0.13574 0.14052 0.14415 0.14809 0.15064 0.15888 0.16411 0.16848 0.17286 0.17506 0.17830 0.18291 0.18585 0.18614 0.19384 0.19960 0.20192 0.20340 0.21167 0.21384 0.21521 0.21725 0.22005 0.22254 0.22670 0.23126 0.23596 0.24048 0.24423 0.24542 0.25224 0.25429 0.25596 0.25915 0.26354 0.26810 0.27416 0.27772 0.27953 0.28437 0.28737 0.29301 0.29653 0.30051 0.31110 0.31474 0.31950 0.32977 0.33207 0.33650 0.35038 0.35067 0.35509 0.36545 0.36566 0.37676 0.38192 0.38629 0.39533 0.40415 0.41314 0.42617 0.42963 0.43610 0.44754 0.45111 0.46356 0.46861 0.48397 0.49717 0.50390 0.51478 0.52250 0.53699 0.54181 0.54258 0.55217 0.56206 0.56555 0.57160 0.58098 0.58535 0.60714 0.61138 0.61319 0.62354 0.62903 0.63503 0.64012 0.64832 0.65515 0.66105 0.66261 0.67006 0.67378 0.67661 0.68294 0.68699 0.69628 0.70072 0.70811 0.72519 0.72809 0.73623 0.73800 0.74590 0.75547 0.77000 0.77148 0.79296 0.79731 0.80971 0.81861 0.82221 0.83166 0.83919 0.85879 0.86637 0.87798 0.88424 0.90610 0.91539 0.92020 0.92699 0.94586 0.94690 0.98992 0.99895 1.00840 1.02304 1.02901 1.04280 1.05357 1.05991 1.07810 1.08918 1.11357 1.11771 1.14085 1.15184 1.15511 1.17645 1.18203 1.21391 1.21625 1.22934 1.23985 1.26697 1.28228 1.30567 1.32503 1.33328 1.33555 1.36517 1.37063 1.39508 1.41300 1.44486 1.45144 1.45814 1.46515 1.46761 1.47455 1.47823 1.49693 1.50184 1.51300 1.52139 1.53516 1.54079 1.55447 1.56007 1.56559 1.58208 1.59417 1.60208 1.61835 1.62813 1.63305 1.64059 1.65456 1.65974 1.66504 1.67092 1.68107 1.70246 1.71656 1.72509 1.73810 1.74987 1.76141 1.76970 1.77711 1.78397 1.78666 1.79575 1.80897 1.82284 1.83826 1.84358 1.86795 1.88091 1.89928 1.90458 1.91555 1.93184 1.94261 1.95968 1.96333 1.97614 1.98377 1.99984 2.00824 2.03291 2.04035 2.06275 2.06706 2.07589 2.09244 2.12583 2.13184 2.15824 2.17344 2.19670 2.20949 2.22848 2.23533 2.26882 2.28861 2.30963 2.32681 2.33050 2.37044 2.39091 2.39840 2.42984 2.43423 2.48786 2.49435 2.49782 2.51108 2.51665 2.52603 2.53388 2.53935 2.56384 2.57443 2.58119 2.59173 2.59952 2.60656 2.62748 2.65026 2.65607 2.66746 2.68055 2.69844 2.70731 2.71805 2.72863 2.74343 2.74942 2.76658 2.77575 2.78040 2.78435 2.80147 2.81925 2.84377 2.85278 2.85633 2.87316 2.90528 2.90903 2.93307 2.94477 2.97609 2.99470 3.00476 3.02382 3.02825 3.06018 3.07237 3.09162 3.10507 3.11299 3.11866 3.16618 3.18361 3.21265 3.23380 3.26137 3.30026 3.34383 3.36258 3.38843 3.40734 3.41418 3.46056 3.53437 3.58876 3.59696 3.63970 3.66935 3.69326 3.75732 3.76449 3.79037 3.80457 3.81375 3.83669 3.85490 3.87045 3.87442 3.94539 4.02887 4.05111 4.08336 4.12483 4.19754 4.24615 4.32040 4.32808 4.36294 4.82105 4.85183 4.89735 5.07552 5.11461 5.14122 5.20572 5.42128 5.43428 5.71967 5.79229 5.93524 23.57058 23.77379 23.83969 23.91835 23.92980 23.94404 23.96244 23.98104 23.99393 24.06406 24.09574 24.18792 35.61138 49.92717 50.00635 50.01280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.092608 -0.137554 -0.442961 -0.367615 0.427949 -0.762285 1.513554 -0.658962 -0.559757 -0.483586 -0.677387 -0.433154 -0.134492 0.178359 0.139753 -0.288485 0.195078 0.196484 0.172238 0.168902 0.170968 0.164454 0.169489 0.171963 0.162921 0.167227 0.163898 0.346566 0.172231 0.176308 0.180506 0.00000 -1.1491 -1.6200 2.9146 3.5270 -62.0852 -85.6237 -99.9218 -1.9545 11.3172 -1.0395 20.4584 -3.0801 -17.3782 -1.9545 11.3172 -1.0395 85.5747 5.4868 12.3688 1.9830 -38.3056 22.6049 4.7634 -12.5320 -1.0164 0.3292 -2458.2955 -1584.5843 -410.3579 -115.0941 106.0436 -3.1499 -4.7994 42.7022 1.3356 -718.4830 -560.3507 -375.6851 -21.8328 14.8092 1.6975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-23T00:00:00.000 0 Electronic spectrum Carbofuran/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-747.0110901 RMSD=4.694e-09 PG=C01 [X(C12H15N1O3)] 0 0.5638933487 1.0565071589 0.0204422318 0 -1.5388870488 -0.7032002105 0.9265135682 0 -2.0058803552 -0.3525271524 -1.290002421 0 -3.4503709297 0.3088264949 0.3493015193 0 1.9185281432 1.6639861076 -0.187603948 0 2.8451383219 0.4570428124 -0.5030919042 0 2.0303389138 -0.7275491047 -0.054526195 0 0.7360309344 -0.2803360977 0.2022048914 0 1.783816269 2.6465228997 -1.3353586315 0 2.2911315732 2.3419254206 1.1239139622 0 2.348339028 -2.0700731156 0.0973210166 0 -0.2584540114 -1.1646680928 0.6012109914 0 1.3500815472 -2.9643695958 0.5054701841 0 0.0516483514 -2.513141356 0.7504194327 0 -2.3239000751 -0.2426883643 -0.1127256879 0 -4.4635339011 0.8377034161 -0.5563960079 0 3.7966850282 0.5428991926 0.0247755769 0 3.0600767081 0.3954615571 -1.5742144698 0 1.4486548672 2.1346121337 -2.2402876748 0 1.0695202138 3.4354289759 -1.0868556711 0 2.7537866022 3.1087221714 -1.536080464 0 2.3422822382 1.6080484092 1.9326965646 0 3.2691935723 2.8203053253 1.0277218735 0 1.5521249131 3.1037121847 1.3832202885 0 3.3549603072 -2.422074062 -0.0980037704 0 1.5816063853 -4.0151400591 0.6317819888 0 -0.7294845436 -3.194674624 1.0657182217 0 -3.5931571648 0.3475973232 1.3480116128 0 -5.2840402829 1.2278832714 0.0424632006 0 -4.8462263321 0.0547728857 -1.2144439715 0 -4.0563473663 1.64516513 -1.168277655 Gaussian 16 23-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H15NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5639,1.0565,.0204;-1.5389,-.7032,.9265;-2.0059,-.3525,-1.29;-3.4504,.3088,.3493;1.9185,1.664,-.1876;2.8451,.457,-.5031;2.0303,-.7275,-.0545;.736,-.2803,.2022;1.7838,2.6465,-1.3354;2.2911,2.3419,1.1239;2.3483,-2.0701,.0973;-.2585,-1.1647,.6012;1.3501,-2.9644,.5055;.0516,-2.5131,.7504;-2.3239,-.2427,-.1127;-4.4635,.8377,-.5564;3.7967,.5429,.0248;3.0601,.3955,-1.5742;1.4487,2.1346,-2.2403;1.0695,3.4354,-1.0869;2.7538,3.1087,-1.5361;2.3423,1.608,1.9327;3.2692,2.8203,1.0277;1.5521,3.1037,1.3832;3.355,-2.4221,-.098;1.5816,-4.0151,.6318;-.7295,-3.1947,1.0657;-3.5932,.3476,1.348;-5.284,1.2279,.0425;-4.8462,.0548,-1.2144;-4.0563,1.6452,-1.1683; oldchk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/water/CONF2/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Carbofuran/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 855 A 759 A 759 1093 855 59 59 1129.8353403981 31 31 31 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 -0.0274674438 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.887771 0.000000 3.210355 2.292160 0.000000 4.096522 2.238558 2.282818 0.000000 1.499116 4.335729 4.547812 5.563255 0.000000 2.416097 4.754957 4.980664 6.354682 1.553979 0.000000 2.310615 3.701676 4.237701 5.592435 2.397843 1.506110 0.000000 1.360080 2.424601 3.122494 4.230214 2.308818 2.342969 1.393249 0.000000 2.419619 5.232310 4.833028 5.974916 1.516861 2.571555 3.617412 3.468207 0.000000 2.419360 4.897019 5.617061 6.139900 1.522667 2.550854 3.298243 3.184987 2.529460 0.000000 3.600786 4.203145 4.881993 6.272774 3.769498 2.644545 1.388003 2.411161 4.961606 4.530220 0.000000 2.438681 1.399387 2.699956 3.524625 3.655512 3.671746 2.420669 1.389334 4.737758 4.366899 2.805180 0.000000 4.125626 3.692737 4.616051 5.812275 4.714357 3.867616 2.404103 2.770030 5.921055 5.424464 1.401025 2.415673 0.000000 3.679355 2.415926 3.614554 4.515367 4.670495 4.265779 2.784150 2.398820 5.828637 5.359707 2.428505 1.391692 1.396258 0.000000 3.169384 1.381425 1.224411 1.336628 4.651797 5.230771 4.381538 3.076325 5.168724 5.432129 5.021282 2.371881 4.613876 3.397529 0.000000 5.065140 3.623115 2.827523 1.458252 6.445888 7.318773 6.698677 5.372240 6.550419 7.121210 7.435329 4.799192 7.027193 5.772590 2.437647 0.000000 3.273340 5.552857 6.016660 7.258094 2.197593 1.091539 2.177224 3.174398 3.213540 2.590616 2.988410 4.437591 4.303240 4.887867 6.172327 8.285885 0.000000 3.034937 5.348941 5.128761 6.789208 2.198858 1.094209 2.151968 3.002259 2.598686 3.414659 3.062591 4.263699 4.305536 4.786913 5.615193 7.605015 1.766663 0.000000 2.656316 5.196847 4.361504 5.834374 2.157726 2.789669 3.647996 3.507931 1.092375 3.474277 4.894203 4.676921 5.792108 5.700664 4.940673 6.282630 3.630056 2.462718 0.000000 2.672272 5.290151 4.883438 5.680458 2.160435 3.516303 4.395368 3.947126 1.092861 2.752378 5.774790 5.076808 6.600882 6.308497 5.098311 6.135491 4.127939 3.666229 1.779402 0.000000 3.380826 6.246773 5.890266 7.062978 2.145532 2.847247 4.175567 4.310300 1.093051 2.806706 5.445393 5.648316 6.559021 6.643416 6.248263 7.629353 3.179207 2.730760 1.774307 1.773498 0.000000 2.669004 4.627931 5.756402 6.144099 2.162954 2.740574 3.082431 3.023349 3.474262 1.093307 4.110623 4.027982 4.891671 4.860966 5.420538 7.287534 2.624880 3.779421 4.299958 3.751925 3.801812 0.000000 3.382934 5.961793 6.577622 7.205576 2.153692 2.847494 3.910664 4.088076 2.796551 1.093026 5.062551 5.339122 6.117042 6.234994 6.478059 8.138502 2.543762 3.562818 3.803212 3.112616 2.630952 1.774179 0.000000 2.650437 4.924989 5.634812 5.822829 2.162071 3.497844 4.119996 3.675947 2.766473 1.092561 5.390320 4.702000 6.134565 5.848154 5.334775 6.714541 3.666222 4.284269 3.752289 2.538547 3.156950 1.778562 1.776239 0.000000 4.461458 5.287145 5.868773 7.346457 4.332119 2.951835 2.151262 3.396463 5.448873 5.031948 1.084132 3.889310 2.162823 3.411742 6.082713 8.483226 3.000210 3.194474 5.383936 6.364857 5.746232 4.625057 5.362570 5.998213 0.000000 5.208750 4.559966 5.475221 6.640578 5.747816 4.783813 3.388308 3.853349 6.948977 6.415442 2.157965 3.392926 1.083364 2.147288 5.480754 7.842549 5.103994 5.148369 6.788661 7.663350 7.538106 5.821620 7.051811 7.158463 2.493036 0.000000 4.564863 2.623348 3.905945 4.493439 5.673568 5.345478 3.867594 3.374427 6.797164 6.307254 3.416946 2.135079 2.165990 1.083545 3.555997 5.730135 5.961479 5.849709 6.638920 7.199185 7.657372 5.766589 7.222939 6.706432 4.316694 2.490503 0.000000 4.421093 2.345605 3.157331 1.009610 5.871088 6.700016 5.894638 4.522062 6.434079 6.217107 6.535345 3.736964 6.009543 4.671782 2.023167 2.150472 7.509918 7.266857 6.441210 6.099495 7.498366 6.095903 7.301283 5.837066 7.618292 6.806221 4.563770 0.000000 5.850486 4.305439 3.875499 2.073923 7.219426 8.183848 7.571873 6.208180 7.339314 7.732649 8.314610 5.594016 7.861357 6.554849 3.308942 1.088165 9.106541 8.539957 7.166749 6.820290 8.404524 7.866276 8.755818 7.214535 9.379459 8.658735 6.430400 2.310508 0.000000 5.638955 4.012071 2.870395 2.111458 7.028931 7.734658 7.017449 5.768950 7.119639 7.851169 7.615607 5.082450 7.104052 5.868905 2.768465 1.091999 8.744933 7.921814 6.708473 6.814776 8.196966 7.999488 8.862027 7.548695 8.639483 7.828779 5.718882 2.867422 1.774172 0.000000 4.806891 4.029960 2.865311 2.110937 6.054850 7.034530 6.627063 5.343470 5.927744 6.784549 7.511641 5.044824 7.299227 6.152117 2.771201 1.091877 8.019257 7.236714 5.629726 5.430119 6.975328 7.110547 7.737372 6.331861 8.521467 8.189371 6.283534 2.868787 1.774048 1.776341 0.000000 C12H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.587,-.9852,.1879;1.6398,.7414,.82;2.1177,-.0604,-1.2736;3.4692,-.511,.5101;-1.9841,-1.5112,.0506;-2.7987,-.3164,-.5181;-1.8951,.8631,-.2719;-.6485,.3712,.1092;-1.9113,-2.7016,-.8867;-2.4378,-1.8956,1.4524;-2.1009,2.231,-.3862;.4096,1.2331,.3694;-1.0383,3.1042,-.1188;.2122,2.6057,.2517;2.4026,.0306,-.0863;4.451,-1.2814,-.2442;-3.764,-.2242,-.017;-2.9871,-.4426,-1.5885;-1.5166,-2.3994,-1.8595;-1.2714,-3.4833,-.4697;-2.9129,-3.1147,-1.0307;-2.442,-1.0197,2.1066;-3.451,-2.304,1.4137;-1.7712,-2.6506,1.8757;-3.0701,2.6186,-.6791;-1.1822,4.1748,-.2002;1.0422,3.2703,.4604;3.5891,-.3704,1.5027;5.2238,-1.6148,.4455;4.9112,-.6709,-1.0239;3.9885,-2.1554,-.7074; 0.7387164 0.4123422 0.2980966 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= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 756 1.00D-06 EigRej= 7.24D-07 NBFU= 756 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= 848 848 848 848 848 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.015457914149 -747.061900896755 -0.046442982606 -747.061920492626 -0.000019595871 -747.062127171776 -0.000206679150 -747.062140449682 -0.000013277906 -747.062142983654 -0.000002533972 -747.062143112863 -0.000000129209 -747.062143133438 -0.000000020575 -747.062143134501 -0.000000001063 -747.062143134606 -0.000000000105 -747.062143134569 0.000000000037 -747.062143135 11 7.436532239898e+02 -4.004232958628e+03 1.383699425118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1885959962 LenY= 1885228082 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. PT13651.900S 2023-03-23T03:19:47.000 -19.18077 -19.15427 -19.11273 -14.34741 -10.33092 -10.23897 -10.23791 -10.23237 -10.19728 -10.18206 -10.17881 -10.17635 -10.17381 -10.17326 -10.15527 -10.15465 -1.12077 -1.06853 -1.03136 -0.93928 -0.86080 -0.81321 -0.77227 -0.75249 -0.71163 -0.69253 -0.68833 -0.63345 -0.61042 -0.59108 -0.57228 -0.56620 -0.50960 -0.50239 -0.48940 -0.47723 -0.47164 -0.46807 -0.45420 -0.43865 -0.43527 -0.41982 -0.41398 -0.40994 -0.40005 -0.39586 -0.38513 -0.37850 -0.37131 -0.36744 -0.35733 -0.35180 -0.33259 -0.32523 -0.32257 -0.30588 -0.27439 -0.25348 -0.22546 -0.01981 -0.00471 0.00223 0.01561 0.01762 0.02779 0.02841 0.03519 0.03753 0.04016 0.04160 0.05170 0.05603 0.05944 0.06168 0.06713 0.07052 0.07497 0.07994 0.08854 0.09063 0.09587 0.09690 0.10010 0.10621 0.11441 0.11808 0.12009 0.12704 0.12837 0.13422 0.13730 0.14214 0.14582 0.14789 0.15770 0.16127 0.16469 0.16996 0.17046 0.17453 0.17981 0.18286 0.18308 0.18930 0.19518 0.19668 0.19858 0.20640 0.20727 0.20994 0.21016 0.21559 0.21799 0.22072 0.22641 0.22885 0.23057 0.23642 0.23979 0.24550 0.24720 0.25002 0.25259 0.25598 0.25971 0.26671 0.26963 0.27376 0.27759 0.28246 0.28755 0.29017 0.29970 0.30264 0.31186 0.31261 0.31773 0.32041 0.32713 0.32773 0.32964 0.33416 0.34137 0.34607 0.35312 0.35557 0.35838 0.36389 0.36869 0.37108 0.37960 0.38281 0.38811 0.39430 0.39919 0.40910 0.41269 0.41482 0.42165 0.42643 0.43332 0.43950 0.44495 0.44885 0.45683 0.45975 0.46584 0.46675 0.47488 0.48523 0.49070 0.49252 0.49694 0.50069 0.50986 0.52071 0.52243 0.52992 0.53692 0.54114 0.54610 0.54963 0.55189 0.56137 0.56375 0.56696 0.57041 0.57616 0.58520 0.58919 0.59534 0.60046 0.60444 0.60964 0.61086 0.61665 0.61808 0.62678 0.63553 0.63872 0.64123 0.64901 0.65244 0.65912 0.66645 0.67093 0.67521 0.67780 0.68181 0.69281 0.69607 0.70570 0.70809 0.71056 0.72100 0.72673 0.72994 0.74397 0.75031 0.75508 0.75691 0.76184 0.76686 0.77664 0.78149 0.78309 0.79026 0.80007 0.80785 0.81231 0.81700 0.83451 0.83834 0.85151 0.85511 0.85754 0.86274 0.86689 0.88154 0.88616 0.89575 0.90317 0.90506 0.91020 0.91568 0.92417 0.93099 0.94335 0.95004 0.96540 0.96621 0.97468 0.98656 0.99446 1.00868 1.01671 1.01887 1.02736 1.03165 1.04293 1.05429 1.06030 1.06363 1.07084 1.07256 1.08473 1.09054 1.09283 1.09886 1.10507 1.10678 1.10935 1.11498 1.12668 1.13583 1.14403 1.14908 1.15290 1.16719 1.16867 1.17347 1.18084 1.18487 1.19554 1.19995 1.20833 1.21571 1.21809 1.22132 1.23406 1.23636 1.23855 1.25222 1.25584 1.26390 1.27314 1.28096 1.28454 1.28761 1.29406 1.30793 1.31526 1.32567 1.33139 1.33984 1.34238 1.34791 1.34965 1.36839 1.37224 1.37690 1.39027 1.39436 1.39867 1.40580 1.40821 1.41599 1.42419 1.43274 1.43533 1.44352 1.45082 1.45556 1.45928 1.46271 1.47641 1.47935 1.48984 1.49229 1.50368 1.50612 1.50832 1.51476 1.52037 1.53073 1.53234 1.54269 1.54545 1.55713 1.56850 1.58335 1.59263 1.60619 1.61823 1.62231 1.63225 1.65249 1.66772 1.67793 1.68860 1.70794 1.72002 1.72927 1.73280 1.73860 1.76692 1.76925 1.77794 1.79954 1.80751 1.81833 1.82787 1.83373 1.84283 1.85713 1.87113 1.87991 1.88632 1.90233 1.90638 1.92796 1.93600 1.94494 1.96520 1.97610 1.98926 2.00940 2.01102 2.04438 2.05345 2.05910 2.07160 2.07852 2.09240 2.10602 2.10916 2.12241 2.12796 2.14036 2.15011 2.16597 2.17470 2.20397 2.21194 2.21981 2.23314 2.24016 2.25992 2.27698 2.28374 2.30421 2.31863 2.33157 2.34810 2.36620 2.38688 2.40713 2.41847 2.44059 2.44762 2.45483 2.46673 2.47053 2.50150 2.52239 2.54470 2.54946 2.56251 2.58602 2.60673 2.64893 2.66654 2.69921 2.73023 2.73778 2.74808 2.76207 2.77680 2.78441 2.79177 2.80982 2.81586 2.83022 2.83546 2.84106 2.85587 2.86915 2.87151 2.87812 2.88805 2.89859 2.90917 2.91307 2.92243 2.92838 2.92862 2.94246 2.95839 2.95976 2.96751 2.97288 2.99348 3.00768 3.01150 3.03693 3.04944 3.06621 3.07285 3.07877 3.08688 3.09741 3.10170 3.11428 3.12517 3.13817 3.15854 3.16018 3.16414 3.17111 3.18786 3.20986 3.22027 3.23103 3.24400 3.25124 3.25693 3.26323 3.27078 3.27405 3.28182 3.28986 3.29704 3.31293 3.33001 3.34509 3.34998 3.35670 3.36970 3.38328 3.39379 3.40350 3.40929 3.42477 3.43524 3.44143 3.45209 3.46714 3.47164 3.48206 3.49670 3.50031 3.53429 3.54117 3.55658 3.57998 3.58684 3.59288 3.61293 3.62220 3.62635 3.64263 3.65668 3.65975 3.67494 3.68549 3.71173 3.71997 3.73857 3.74692 3.76462 3.77871 3.78436 3.79849 3.81085 3.81830 3.83129 3.83778 3.85401 3.86294 3.88611 3.90610 3.92033 3.93015 3.93636 3.95770 3.95948 3.96989 4.00303 4.02537 4.06701 4.08057 4.09204 4.11049 4.11776 4.12481 4.14046 4.14986 4.17815 4.19882 4.21090 4.21973 4.23018 4.24324 4.26515 4.28321 4.29084 4.29831 4.31586 4.31831 4.32883 4.33265 4.34049 4.35114 4.35908 4.36616 4.37205 4.38485 4.39440 4.39978 4.41270 4.42441 4.43101 4.43394 4.44674 4.45953 4.46838 4.48513 4.49977 4.51256 4.54792 4.56154 4.56984 4.58178 4.58743 4.60305 4.60648 4.61502 4.62720 4.64025 4.65379 4.68422 4.69725 4.71884 4.72706 4.74415 4.76247 4.76789 4.79471 4.80619 4.84491 4.86036 4.90693 4.91795 4.95756 4.97778 5.00016 5.03718 5.09681 5.11053 5.12915 5.14722 5.21436 5.25617 5.28819 5.32693 5.34276 5.36831 5.44134 5.45830 5.48467 5.49353 5.51707 5.53547 5.54405 5.57604 5.60649 5.61832 5.63910 5.65401 5.69473 5.70798 5.71936 5.76054 5.77186 5.79790 5.80518 5.81317 5.82216 5.83820 5.85638 5.87497 5.91691 5.93936 5.95264 5.97988 6.00283 6.06230 6.10655 6.13377 6.19460 6.27800 6.31000 6.34298 6.52534 6.60562 6.72620 6.75812 6.95479 6.97990 7.09724 7.10100 7.14224 7.19043 7.21721 7.24059 7.25433 7.26589 7.28448 7.30826 7.31197 7.31300 7.33649 7.35260 7.37094 7.38232 7.39694 7.40613 7.41043 7.45569 7.45872 7.47429 7.51705 7.55023 7.57314 7.62363 7.64619 7.65183 7.66410 7.70131 7.72858 7.74802 7.79781 7.80835 7.86000 7.87105 7.91323 7.94142 7.95814 7.99460 8.01879 8.04265 8.06128 8.08330 8.12302 8.16298 8.17247 8.22318 8.24947 8.28890 8.31117 8.32213 8.38118 8.41954 8.48649 8.53503 8.63301 8.64252 8.78683 9.00560 9.41280 10.36136 10.60696 10.78865 11.18291 11.33767 14.40984 14.44086 14.45824 14.46288 14.48903 14.57736 14.61329 14.64399 14.68113 14.81594 14.94450 14.97346 15.11883 15.16258 15.21109 24.11347 24.28618 24.36268 24.44248 24.49400 24.55164 24.96892 25.03217 25.19979 25.40542 25.42414 25.81617 36.16672 50.23216 50.31272 50.47797 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.778358 -0.749041 -0.798912 -0.841349 0.241501 -0.213993 0.835472 0.444804 -0.431678 -0.419812 -0.712140 0.435823 -0.363303 -0.261002 1.171950 -0.083770 0.159777 0.151650 0.169682 0.159587 0.164311 0.161242 0.168266 0.160395 0.159952 0.153566 0.160188 0.271489 0.156825 0.161612 0.165263 -0.00000 -1.0369 -1.6764 2.9996 3.5892 -62.5776 -85.9144 -99.5512 -1.7948 11.4058 -0.9930 20.1035 -3.2334 -16.8701 -1.7948 11.4058 -0.9930 85.6007 4.2098 12.4919 2.6966 -37.3887 23.2688 5.0272 -12.1263 -0.7268 0.1557 -2467.8520 -1592.2279 -409.4171 -111.1243 107.5837 -1.8454 -4.6042 42.9242 1.6058 -721.1173 -560.4943 -375.4112 -21.8727 14.9085 1.7625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-23T00:00:00.000 0 Single Point Carbofuran/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-747.0621431 RMSD=4.520e-09 Dipole=0.312707,0.9016861,1.0407948 Quadrupole=15.607537,-2.8572996,-12.7502373,-1.3569614,-7.4074104,-1.8988299 PG=C01 [X(C12H15N1O3)] 0 0.5638933487 1.0565071589 0.0204422318 0 -1.5388870488 -0.7032002105 0.9265135682 0 -2.0058803552 -0.3525271524 -1.290002421 0 -3.4503709297 0.3088264949 0.3493015193 0 1.9185281432 1.6639861076 -0.187603948 0 2.8451383219 0.4570428124 -0.5030919042 0 2.0303389138 -0.7275491047 -0.054526195 0 0.7360309344 -0.2803360977 0.2022048914 0 1.783816269 2.6465228997 -1.3353586315 0 2.2911315732 2.3419254206 1.1239139622 0 2.348339028 -2.0700731156 0.0973210166 0 -0.2584540114 -1.1646680928 0.6012109914 0 1.3500815472 -2.9643695958 0.5054701841 0 0.0516483514 -2.513141356 0.7504194327 0 -2.3239000751 -0.2426883643 -0.1127256879 0 -4.4635339011 0.8377034161 -0.5563960079 0 3.7966850282 0.5428991926 0.0247755769 0 3.0600767081 0.3954615571 -1.5742144698 0 1.4486548672 2.1346121337 -2.2402876748 0 1.0695202138 3.4354289759 -1.0868556711 0 2.7537866022 3.1087221714 -1.536080464 0 2.3422822382 1.6080484092 1.9326965646 0 3.2691935723 2.8203053253 1.0277218735 0 1.5521249131 3.1037121847 1.3832202885 0 3.3549603072 -2.422074062 -0.0980037704 0 1.5816063853 -4.0151400591 0.6317819888 0 -0.7294845436 -3.194674624 1.0657182217 0 -3.5931571648 0.3475973232 1.3480116128 0 -5.2840402829 1.2278832714 0.0424632006 0 -4.8462263321 0.0547728857 -1.2144439715 0 -4.0563473663 1.64516513 -1.168277655