Gaussian 16 GINC-ESTREMERA APULGAR Optimization cyprodinil CONF2 water EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 60 60 464 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C14H15N3)] C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 210.16989999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7809,-.3435,.001;-1.4219,1.94,-.0024;.7749,1.3819,-.0003;-2.3699,-2.1456,.0006;-1.4707,-3.1008,-.743;-1.4687,-3.1014,.741;-2.0613,-.7063,.0003;-3.0749,.2414,-.0017;-2.6993,1.5792,-.0031;-.5199,.9546,0;-3.7195,2.6681,.0024;1.9802,.6894,.0001;2.1187,-.7011,.0014;3.142,1.4735,-.0007;3.3862,-1.2702,.0018;4.3958,.8918,-.0002;4.5321,-.4912,.001;-3.4277,-2.3771,.0018;-.6166,-2.6775,-1.255;-1.9512,-3.92,-1.2611;-1.9479,-3.9209,1.2598;-.6132,-2.6786,1.2511;-4.1162,-.0475,-.0027;-3.5644,3.3469,-.8364;-4.7299,2.2692,-.0573;-3.6391,3.2611,.9145;.8655,2.3875,-.0014;1.2512,-1.3393,.002;3.0549,2.5538,-.0016;3.4672,-2.3498,.0027;5.2713,1.5277,-.0007;5.5118,-.9492,.0014; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708824/Gau-20082.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708824/" chk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/water/CONF2/opt-b3ly #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 cyprodinil 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3308 1.3241 1.3275 1.3358 1.3634 1.3901 1.0097 1.5079 1.5079 1.4721 1.0829 1.484 1.0821 1.0818 1.0818 1.0821 1.3876 1.3895 1.0806 1.4922 1.0901 1.088 1.0908 1.3973 1.4017 1.3894 1.077 1.3822 1.0838 1.3857 1.0826 1.3896 1.0821 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 117.1892 116.6998 131.859 113.4124 114.7286 119.6232 116.5919 119.644 116.6016 114.4419 117.1391 116.8088 118.1835 118.6397 114.8438 116.8035 117.1498 118.6327 118.1856 114.8421 117.9186 121.1073 120.9741 117.3936 121.4201 121.1862 121.4511 117.3611 121.1869 126.1589 119.6322 114.2088 110.7488 111.542 110.4476 108.5528 107.1265 108.2792 125.5693 116.1062 118.3245 119.8738 120.654 119.4722 121.0957 119.4036 119.5007 121.6066 118.4739 119.9195 120.518 119.1191 120.3629 118.5815 120.7344 120.6842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 179.9646 0.0135 -0.0379 -179.9568 -0.0085 179.6462 0.0354 179.9581 0.0166 -179.9116 179.9766 0.0484 -0.0289 179.9851 -179.9885 0.0255 0.1165 -141.8833 144.8953 2.8955 141.9228 -0.0819 -2.9074 -144.912 -34.6089 145.3422 34.3501 -145.6988 179.8972 -0.1516 -146.6935 -0.0139 -0.0015 146.6781 0.0095 179.9723 -179.9401 0.0227 -0.012 -179.6535 -179.9749 0.3835 55.6599 176.6805 -62.8513 -124.6844 -3.6638 116.8044 -179.9906 0.015 -0.0048 -179.9993 179.9859 -0.0039 -0.0012 -179.9909 0.0063 -179.9967 -179.9993 -0.0022 0.006 -179.9967 179.9957 -0.007 -0.0015 179.9966 -179.9985 -0.0004 -0.0046 179.9972 179.9981 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 481 A 464 A 732 481 1121.7498921314 32 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= 464 RedAO= T EigKep= 1.13D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.02D-07 NBFU= 463 Berny optimization. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00353 0.01729 0.01751 0.01828 0.01952 0.02020 0.02046 0.02115 0.02174 0.02175 0.02197 0.02230 0.02235 0.02245 0.02258 0.02264 0.02284 0.02298 0.02461 0.02517 0.02585 0.02637 0.03228 0.03250 0.03882 0.03925 0.07144 0.07525 0.08386 0.10573 0.10775 0.14969 0.15337 0.15973 0.15997 0.16000 0.16001 0.16002 0.16003 0.16025 0.16053 0.16173 0.16369 0.17227 0.21910 0.22012 0.22532 0.23527 0.24162 0.24808 0.24984 0.25119 0.26266 0.27175 0.28256 0.28359 0.32221 0.33701 0.34711 0.34861 0.35112 0.35416 0.35588 0.35653 0.35708 0.35742 0.35756 0.35765 0.35774 0.35839 0.35996 0.36090 0.37036 0.41797 0.42605 0.44670 0.45627 0.46119 0.46630 0.47002 0.47517 0.47998 0.50689 0.53428 0.55939 0.57531 0.60228 0.63354 0.65794 -2.29118445e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.53991 2.52245 2.53117 2.55033 2.59983 2.65028 1.91136 2.87632 2.87650 2.79379 2.04671 2.82461 2.04699 2.04732 2.04732 2.04700 2.63599 2.63728 2.04450 2.83419 2.06718 2.06088 2.06721 2.65358 2.66158 2.63767 2.03731 2.62493 2.05105 2.63289 2.04985 2.64079 2.04924 2.04790 2.04095 2.03426 2.30831 1.96969 2.00518 2.09598 2.03020 2.09566 2.03010 1.99459 2.03276 2.03535 2.05403 2.07148 2.01750 2.03542 2.03267 2.07157 2.05400 2.01751 2.06066 2.11402 2.10851 2.05487 2.11492 2.11340 2.11872 2.04300 2.12147 2.20355 2.09188 1.98775 1.92198 1.94645 1.92187 1.89940 1.87315 1.89929 2.18186 2.02926 2.07207 2.09044 2.08968 2.10306 2.10795 2.08149 2.09375 2.11894 2.07092 2.09333 2.10335 2.08131 2.09852 2.07362 2.10585 2.10371 -3.14143 0.00004 -0.00009 3.14151 -0.00001 3.14148 0.00008 -3.14153 0.00053 -3.14105 3.14084 -0.00074 -0.00240 3.13951 3.14049 -0.00078 0.01162 -2.46884 2.53847 0.05801 2.46826 -0.01219 -0.05787 -2.53832 -0.60189 2.53983 0.60485 -2.53662 -3.14048 0.00124 -2.57409 0.00013 0.00000 2.57422 0.00002 3.14158 3.14148 -0.00015 -0.00003 -3.14152 -3.14159 0.00011 1.02972 3.14030 -1.03252 -2.11197 -0.00139 2.10897 -3.14129 0.00038 -0.00002 -3.14154 3.14127 -0.00033 -0.00002 3.14157 0.00005 -3.14158 3.14157 -0.00006 0.00004 -3.14157 -3.14155 0.00003 -0.00004 3.14157 -3.14159 0.00001 -0.00001 3.14157 -3.14158 -0.00000 -0.00002 -0.00000 -0.00002 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-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00006 -0.00004 0.00006 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00006 -0.00006 -0.00000 -0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00004 -0.00000 0.00007 0.00000 -0.00003 -0.00015 -0.00012 0.00009 0.00012 0.00033 0.00029 0.00009 0.00005 0.00012 0.00009 -0.00001 -0.00003 0.00013 0.00010 -0.00002 -0.00005 -0.00059 -0.00062 -0.00059 -0.00063 -0.00045 -0.00048 -0.00008 -0.00005 0.00000 0.00003 0.00001 0.00002 0.00005 0.00006 -0.00001 -0.00008 -0.00001 -0.00008 0.00078 0.00072 0.00078 0.00085 0.00079 0.00084 -0.00004 -0.00004 0.00000 -0.00000 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00000 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 2.53989 2.52244 2.53115 2.55031 2.59982 2.65027 1.91136 2.87637 2.87648 2.79377 2.04671 2.82462 2.04699 2.04732 2.04732 2.04700 2.63602 2.63729 2.04450 2.83418 2.06719 2.06089 2.06721 2.65361 2.66158 2.63767 2.03731 2.62495 2.05106 2.63291 2.04985 2.64080 2.04924 2.04790 2.04096 2.03427 2.30830 1.96971 2.00517 2.09592 2.03016 2.09572 2.03010 1.99462 2.03273 2.03532 2.05401 2.07147 2.01757 2.03537 2.03267 2.07153 2.05399 2.01757 2.06066 2.11401 2.10852 2.05487 2.11492 2.11340 2.11871 2.04300 2.12147 2.20355 2.09189 1.98774 1.92196 1.94646 1.92191 1.89936 1.87314 1.89931 2.18187 2.02927 2.07205 2.09045 2.08969 2.10304 2.10796 2.08149 2.09373 2.11894 2.07092 2.09332 2.10335 2.08130 2.09853 2.07361 2.10585 2.10372 -3.14148 0.00003 -0.00009 3.14155 -0.00001 3.14155 0.00008 -3.14155 0.00039 -3.14117 3.14093 -0.00062 -0.00207 3.13981 3.14059 -0.00072 0.01173 -2.46875 2.53846 0.05798 2.46839 -0.01209 -0.05790 -2.53838 -0.60248 2.53920 0.60426 -2.53725 -3.14093 0.00075 -2.57416 0.00009 0.00000 2.57425 0.00003 -3.14159 3.14153 -0.00009 -0.00004 3.14159 3.14158 0.00002 1.03050 3.14102 -1.03174 -2.11112 -0.00060 2.10982 -3.14132 0.00034 -0.00002 -3.14154 3.14131 -0.00029 -0.00002 3.14157 0.00005 -3.14158 3.14157 -0.00006 0.00004 -3.14157 -3.14156 0.00002 -0.00003 3.14157 -3.14159 0.00001 -0.00001 3.14157 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001661 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.094041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3441 1.3348 1.3394 1.3496 1.3758 1.4025 1.0114 1.5221 1.5222 1.4784 1.0831 1.4947 1.0832 1.0834 1.0834 1.0832 1.3949 1.3956 1.0819 1.4998 1.0939 1.0906 1.0939 1.4042 1.4084 1.3958 1.0781 1.3891 1.0854 1.3933 1.0847 1.3974 1.0844 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 116.9377 116.5547 132.2563 112.8551 114.8886 120.0907 116.3222 120.0724 116.3161 114.2818 116.4684 116.617 117.6871 118.6872 115.5944 116.621 116.4636 118.6924 117.6856 115.5947 118.0669 121.1246 120.8084 117.7352 121.1761 121.0887 121.3936 117.055 121.5515 126.2542 119.8562 113.8897 110.1212 111.5234 110.115 108.8274 107.3234 108.8212 125.0113 116.268 118.7207 119.7735 119.73 120.4966 120.7764 119.2604 119.9632 121.4065 118.6547 119.9387 120.5133 119.2503 120.2365 118.8096 120.6564 120.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -179.9905 0.0022 -0.0052 179.9954 -0.0006 179.9936 0.0044 -179.9962 0.0306 -179.9689 179.957 -0.0425 -0.1376 179.8808 179.9371 -0.0445 0.6657 -141.4543 145.4437 3.3237 141.4211 -0.6983 -3.3158 -145.4352 -34.4859 145.5214 34.6551 -145.3376 -179.9365 0.0708 -147.4843 0.0077 0.0001 147.4921 0.001 -180.001 179.9935 -0.0084 -0.0018 180.0042 180.0001 0.0062 58.9988 179.926 -59.1589 -121.007 -0.0798 120.8353 -179.9824 0.022 -0.0013 -179.9969 179.9814 -0.0187 -0.0014 179.9985 0.0031 -179.9992 179.9986 -0.0037 0.0023 -179.9987 -179.9976 0.0015 -0.0022 179.9985 -179.9998 0.0009 -0.0005 179.9988 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0258621970 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7809,-.3435,.001;-1.4219,1.94,-.0024;.7749,1.3819,-.0003;-2.3699,-2.1456,.0006;-1.4707,-3.1008,-.743;-1.4687,-3.1014,.741;-2.0613,-.7063,.0003;-3.0749,.2414,-.0017;-2.6993,1.5792,-.0031;-.5199,.9546,0;-3.7195,2.6681,.0024;1.9802,.6894,.0001;2.1187,-.7011,.0014;3.142,1.4735,-.0007;3.3862,-1.2702,.0018;4.3958,.8917,-.0002;4.5321,-.4912,.001;-3.4277,-2.3771,.0018;-.6166,-2.6775,-1.255;-1.9512,-3.92,-1.2611;-1.9479,-3.9209,1.2598;-.6132,-2.6786,1.2511;-4.1162,-.0475,-.0027;-3.5645,3.3469,-.8364;-4.7299,2.2692,-.0573;-3.6391,3.2611,.9145;.8655,2.3875,-.0014;1.2512,-1.3393,.002;3.0549,2.5538,-.0016;3.4672,-2.3498,.0027;5.2714,1.5277,-.0007;5.5118,-.9492,.0014; 0.000000 2.371738 0.000000 2.323222 2.266500 0.000000 2.402583 4.194164 4.725732 0.000000 2.938074 5.095184 5.068429 1.507939 0.000000 2.937120 5.096118 5.067832 1.507869 1.483979 0.000000 1.330783 2.722426 3.521951 1.472060 2.575905 2.576116 0.000000 2.367362 2.370210 4.015141 2.488935 3.780649 3.782242 1.387583 0.000000 2.716090 1.327468 3.479804 3.739367 4.894866 4.896535 2.372859 1.389543 0.000000 1.324131 1.335850 1.363392 3.610284 4.231203 4.230946 2.265976 2.652723 2.267203 0.000000 4.207756 2.410277 4.674801 4.999377 6.236485 6.236897 3.759815 2.510921 1.492157 3.629565 0.000000 2.947976 3.624641 1.390118 5.192319 5.179432 5.178220 4.275686 5.074906 4.763398 2.514100 6.033422 0.000000 2.921622 4.417123 2.478843 4.715331 4.381456 4.379345 4.180046 5.278450 5.330438 3.115062 6.740668 1.397307 0.000000 4.323294 4.587664 2.368945 6.593843 6.538548 6.537478 5.641443 6.337841 5.842335 3.698468 6.964765 1.401667 2.403263 0.000000 4.268906 5.781240 3.721923 5.822231 5.243583 5.241170 5.476598 6.635544 6.719593 4.495252 8.124132 2.411804 1.389374 2.754537 0.000000 5.322065 5.911345 3.653975 7.416200 7.135031 7.133547 6.651915 7.498964 7.128384 4.916081 8.307462 2.424078 2.778868 1.382155 2.386114 0.000000 5.315072 6.431186 4.198241 7.097487 6.587689 6.585656 6.596910 7.642187 7.521989 5.254787 8.835739 2.811740 2.422470 2.406679 1.385663 1.389630 0.000000 3.337803 4.760318 5.638376 1.082862 2.215477 2.215525 2.158398 2.642116 4.022773 4.422207 5.053648 6.216787 5.794140 7.614989 6.903194 8.478952 8.180164 0.000000 2.655569 4.851649 4.470900 2.221124 1.082079 2.211312 2.747479 4.016668 4.901454 3.844046 6.307498 4.433315 3.600960 5.738557 4.425183 6.280009 5.732964 3.093867 0.000000 3.969106 6.016973 6.093507 2.217149 1.081830 2.216191 3.454185 4.490634 5.690633 5.234606 6.937341 6.188092 5.340387 7.524547 6.091276 8.063949 7.441965 2.481067 1.823436 0.000000 3.967925 6.018339 6.092702 2.217025 2.216114 1.081831 3.454447 4.492906 5.693081 5.234281 6.937976 6.186412 5.337484 7.523016 6.087790 8.061769 7.438957 2.481075 3.105243 2.520907 0.000000 2.653998 4.853535 4.469937 2.221184 2.211337 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7.983711 9.138957 9.474289 9.138738 5.430789 2.463184 4.944296 0.000000 6.384540 6.749257 4.526525 8.555512 8.306785 8.308978 7.728014 8.503672 8.026546 5.859404 9.116901 3.408359 3.878596 2.139500 3.390216 1.084411 2.157553 9.610124 7.431086 9.236733 9.240043 7.435144 9.579189 9.130023 10.089123 9.132402 4.525170 4.956695 2.461012 4.293528 0.000000 6.363916 7.553359 5.302135 8.048405 7.435135 7.437258 7.636004 8.726367 8.645827 6.358872 9.970079 3.902983 3.413996 3.402549 2.157623 2.160107 1.083701 9.130204 6.569765 8.235294 8.238518 6.573785 9.730180 10.136025 10.798419 10.137137 5.750495 4.302110 4.297710 2.487206 2.494100 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7679,.3346,-.0004;1.4004,-1.9749,.0005;-.8105,-1.4008,.0009;2.3935,2.1288,-.0015;1.5046,3.1139,-.7472;1.5069,3.1137,.7475;2.0648,.6874,-.0009;3.0741,-.2755,-.0007;2.6913,-1.6175,0;.4969,-.9725,.0003;3.7051,-2.7228,.0004;-2.0299,-.7079,.0004;-2.1622,.69,.0018;-3.1958,-1.4981,-.0013;-3.4337,1.2659,.0015;-4.4537,-.909,-.0015;-4.5857,.4822,-.0002;3.4551,2.3436,-.0029;.6392,2.6989,-1.2493;2.0052,3.9215,-1.2679;2.009,3.921,1.267;.6429,2.6983,1.252;4.1183,.0076,-.0011;3.5694,-3.3582,-.8796;4.7232,-2.3319,-.0013;3.5715,-3.3555,.8827;-.8937,-2.4088,.0008;-1.2806,1.3105,.003;-3.1037,-2.5796,-.0024;-3.5148,2.3476,.0025;-5.3349,-1.5411,-.0028;-5.5669,.9422,-.0004; 0.7184760 0.3082935 0.2197338 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 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= 464 RedAO= T EigKep= 1.22D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.68D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 1.06755452e+00 1.51742621e-01 5.88603941e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008047685 -0.007309734 0.000071805 0.001654770 0.012562282 0.000003293 0.003388805 0.005320051 0.000027008 -0.007299604 0.003754688 0.000034354 0.003493674 -0.005190551 -0.008568608 0.003501142 -0.005203417 0.008557944 -0.006348368 -0.004141700 -0.000017378 -0.005289588 -0.000863844 -0.000072343 -0.008265118 0.000627186 0.000156105 0.002198081 -0.000872103 -0.000150037 -0.003498349 0.002234658 -0.000107500 0.002747854 -0.000755299 0.000032612 -0.003661368 -0.005591857 -0.000007107 0.000991630 0.005683072 0.000004196 0.000414182 -0.005189206 0.000004387 0.004031941 0.003548404 -0.000015694 0.004829889 -0.002468602 0.000005001 -0.000260930 -0.000045476 -0.000000746 0.000680840 0.001140583 0.000175809 -0.000850053 -0.001026534 -0.000405044 -0.000848603 -0.001028379 0.000406208 0.000673049 0.001149136 -0.000183693 -0.000772028 -0.000337183 -0.000014108 0.000990973 0.001244171 -0.001928965 -0.001767967 -0.000858675 -0.000106241 0.000819951 0.001056051 0.002101327 -0.000663698 0.001613830 -0.000001781 -0.001345520 0.001152682 0.000002186 -0.000719522 0.001176551 -0.000004516 0.000170509 -0.001628071 0.000001028 0.001482995 0.000874130 -0.000000394 0.001472745 -0.000626842 0.000000891 0.012562282 0.003229374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -706.997084707676 -706.997085788254 -0.000001080578 -706.997085798741 -0.000000010487 -706.997085798864 -0.000000000122 -706.997085799204 -0.000000000340 -706.997085799196 0.000000000007 -706.997085799164 0.000000000033 -706.997085799 7 7.038023126898e+02 -3.870012520107e+03 1.345678698117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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) PT19867.400S 2023-01-11T13:44:56.000 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 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.180012 -0.124327 -0.231344 -0.623520 -0.280796 -0.279625 1.127131 -0.982782 0.499900 -0.197551 -0.430730 -0.537608 0.829275 -0.174320 -0.806257 -0.446293 0.067210 0.182159 0.175599 0.178040 0.177973 0.175506 0.160808 0.172617 0.167589 0.178890 0.373358 0.194960 0.154770 0.159599 0.162322 0.157460 -0.00000 -14.34872 -14.30919 -14.30684 -10.28062 -10.22993 -10.22844 -10.22607 -10.18359 -10.17570 -10.17463 -10.17402 -10.17362 -10.17333 -10.16845 -10.16837 -10.16825 -10.16266 -1.01100 -0.93934 -0.90143 -0.85836 -0.85092 -0.79453 -0.75000 -0.74102 -0.72874 -0.66590 -0.65169 -0.61817 -0.60096 -0.59371 -0.58076 -0.53936 -0.52889 -0.51448 -0.48991 -0.48284 -0.47016 -0.45715 -0.45164 -0.44194 -0.43350 -0.42137 -0.41739 -0.39862 -0.39017 -0.38962 -0.37334 -0.36750 -0.36604 -0.35031 -0.34665 -0.32033 -0.31307 -0.30781 -0.28581 -0.26328 -0.26011 -0.25809 -0.21187 -0.04224 -0.02737 -0.01609 0.00465 0.01374 0.01554 0.01874 0.02834 0.02851 0.03038 0.03783 0.04966 0.05136 0.05260 0.05762 0.06113 0.06626 0.07547 0.07868 0.08001 0.08208 0.08512 0.09281 0.09739 0.10412 0.10551 0.10911 0.11078 0.11851 0.12263 0.12825 0.13249 0.13551 0.13572 0.13958 0.14625 0.14739 0.15162 0.15698 0.16052 0.16224 0.16549 0.17046 0.17556 0.17604 0.18351 0.18724 0.18754 0.19790 0.19948 0.19949 0.20157 0.20415 0.20451 0.20864 0.21413 0.21866 0.22434 0.22552 0.22870 0.23183 0.23232 0.23814 0.24184 0.24607 0.24715 0.24792 0.25016 0.26308 0.26572 0.26911 0.26971 0.27475 0.28024 0.28456 0.28567 0.28739 0.28812 0.29150 0.29802 0.30183 0.30436 0.31065 0.31380 0.32046 0.32490 0.33495 0.33614 0.33905 0.34109 0.35465 0.35655 0.35903 0.37189 0.37583 0.38113 0.39268 0.39754 0.41762 0.42920 0.42992 0.44548 0.45214 0.47022 0.48202 0.49474 0.49966 0.49975 0.50173 0.51530 0.52573 0.53467 0.53914 0.54111 0.54951 0.55928 0.56866 0.57659 0.58562 0.58788 0.59300 0.59705 0.59921 0.61325 0.62008 0.62732 0.63037 0.63414 0.64000 0.64850 0.64934 0.66198 0.66649 0.67422 0.68485 0.68911 0.69047 0.69899 0.70767 0.70890 0.71363 0.71932 0.72236 0.72471 0.73190 0.73764 0.74791 0.75434 0.76025 0.76463 0.77718 0.80394 0.81226 0.81959 0.82564 0.83349 0.83997 0.85252 0.86035 0.86868 0.87494 0.88334 0.89668 0.89878 0.91727 0.91879 0.92492 0.92938 0.94715 0.95644 0.96706 0.97343 0.98115 0.98201 0.99804 1.01457 1.01727 1.02145 1.03353 1.04229 1.06678 1.07480 1.08483 1.08954 1.09364 1.10928 1.11707 1.13468 1.15762 1.15786 1.16404 1.17253 1.19829 1.20213 1.21994 1.22411 1.25547 1.27773 1.32753 1.33395 1.37500 1.38766 1.39145 1.39373 1.40651 1.43476 1.44202 1.46415 1.48568 1.50324 1.51749 1.52112 1.52720 1.54079 1.54278 1.55964 1.56227 1.56795 1.56863 1.56866 1.57397 1.58325 1.59021 1.60414 1.62178 1.63161 1.64154 1.65799 1.66936 1.67144 1.67657 1.69103 1.71054 1.72058 1.72087 1.73666 1.74694 1.75054 1.77504 1.77882 1.78823 1.78889 1.80209 1.82018 1.83360 1.83652 1.84352 1.85463 1.87328 1.89690 1.89735 1.92738 1.93171 1.93544 1.94378 1.95883 1.96721 1.96784 1.98020 1.98462 1.99566 2.01777 2.03344 2.04240 2.05158 2.07051 2.07837 2.07981 2.10309 2.11862 2.15924 2.17560 2.17977 2.18040 2.20811 2.21315 2.24456 2.25959 2.26636 2.28408 2.28698 2.30874 2.31878 2.34711 2.35877 2.37426 2.40089 2.41302 2.43092 2.43250 2.44952 2.45564 2.46118 2.47394 2.49854 2.51994 2.54135 2.56251 2.57781 2.60139 2.60864 2.61031 2.62384 2.63305 2.64967 2.66428 2.66525 2.68638 2.68723 2.70520 2.72643 2.73363 2.73725 2.74537 2.74746 2.76177 2.76885 2.78640 2.78823 2.79578 2.80141 2.80683 2.81618 2.83903 2.84514 2.85506 2.86834 2.88463 2.89217 2.90340 2.91242 2.92777 2.94483 2.95453 2.95860 2.96686 2.99481 3.00506 3.02764 3.05864 3.06073 3.08194 3.10195 3.13142 3.20000 3.23006 3.28191 3.29375 3.35254 3.37653 3.40915 3.44797 3.48824 3.52471 3.53515 3.54006 3.56083 3.57790 3.62766 3.65028 3.70965 3.76667 3.80038 3.83508 3.87080 3.90047 3.90667 3.94374 3.94858 3.97290 3.98172 4.01347 4.06000 4.16346 4.19597 4.22274 4.33201 4.39145 4.44252 4.56128 4.56587 4.79624 4.85431 4.94790 5.33622 5.35683 23.64404 23.76476 23.87034 23.89794 23.91459 23.94334 23.95826 23.97036 24.01057 24.06287 24.06994 24.10426 24.12570 24.19751 35.61539 35.72000 35.73352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.174503 -0.126987 -0.239257 -0.618749 -0.283441 -0.283807 1.102645 -0.958969 0.485111 -0.199748 -0.433880 -0.523205 0.820840 -0.167819 -0.813943 -0.444202 0.061609 0.184079 0.177162 0.179918 0.179934 0.177222 0.163101 0.176544 0.169019 0.176675 0.372570 0.198366 0.157090 0.162084 0.164730 0.159811 -0.00000 1.08672789e+00 1.65155673e-01 -2.89229716e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7622 0.4198 -0.0007 2.7939 -81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090 10.9156 2.8664 -13.7821 5.3503 0.0037 0.0090 37.9091 7.9759 0.0146 5.7318 -9.6115 -0.0618 14.7120 0.5589 -0.0196 -0.0434 -4051.8421 -1933.7799 -193.9106 -3.6833 0.1731 80.2441 0.0221 0.0313 -0.0143 -939.0704 -877.6776 -365.2469 0.0805 0.0100 -3.9240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -706.9970858 2.684E-9 7.902E-6 8.0722936,2.1743171,-10.2466107,4.0099092,0.0072696,0.0105182 C01 [X(C14H15N3)] -1.0858188 -0.1710291 -0.0007952 -0.000011009 -0.000010923 0.000005173 -0.000013553 -0.000001474 0.000001184 0.000006250 -0.000000760 -0.000010420 0.000016846 0.000022461 0.000013348 -0.000006612 -0.000010570 -0.000010227 -0.000007810 -0.000002690 -0.000000297 0.000018028 0.000001784 -0.000003184 -0.000022666 -0.000010222 -0.000004908 0.000027126 0.000025806 -0.000001263 -0.000005780 -0.000007994 0.000003947 0.000005200 -0.000015776 0.000000440 -0.000018663 0.000013074 0.000005811 0.000003078 -0.000000623 -0.000003080 -0.000005941 -0.000005034 0.000001411 -0.000008701 -0.000006482 -0.000000041 0.000006115 0.000000422 -0.000000381 0.000013350 0.000002736 -0.000000022 0.000000677 -0.000007914 0.000001647 0.000004513 0.000001242 0.000000774 0.000001661 0.000000389 -0.000005368 0.000000406 -0.000000033 0.000003987 0.000004205 -0.000000452 -0.000000193 -0.000001863 -0.000000134 0.000000280 -0.000000771 0.000003578 -0.000003345 -0.000003321 -0.000001728 0.000000001 -0.000000166 0.000004384 0.000003601 0.000000369 0.000003888 0.000000478 0.000002126 -0.000005460 0.000000513 0.000001421 0.000005249 0.000000355 -0.000001556 -0.000000612 -0.000000117 -0.000002878 0.000005222 -0.000000052 -0.000000081 -0.000001351 -0.000000052 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7815,-.3568,-.0004;-1.4264,1.9492,.0034;.7876,1.387,.0037;-2.3974,-2.1598,-.0042;-1.503,-3.1392,-.751;-1.5056,-3.1408,.7437;-2.0765,-.7167,-.0016;-3.0909,.2408,-.0004;-2.7154,1.5849,.0021;-.5175,.9516,.0021;-3.7351,2.6846,.0037;2.0107,.7008,.0026;2.1506,-.6964,.0022;3.1723,1.4973,.0022;3.4251,-1.2654,.0014;4.4334,.915,.0015;4.5729,-.4755,.0011;-3.4577,-2.3803,-.0062;-.6396,-2.7188,-1.2523;-1.999,-3.9487,-1.2728;-2.0034,-3.9515,1.2621;-.644,-2.7215,1.249;-4.1335,-.048,-.0015;-3.6027,3.3219,-.8755;-4.7511,2.2882,.0011;-3.6052,3.3169,.8868;.8653,2.3955,.0048;1.2723,-1.3217,.0024;3.0744,2.5782,.0025;3.5121,-2.3466,.0011;5.3111,1.5518,.0013;5.5566,-.9302,.0006; Gaussian 16 GINC-ESTREMERA APULGAR Optimization cyprodinil CONF2 water EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7815,-.3568,-.0004;-1.4264,1.9492,.0034;.7876,1.387,.0037;-2.3974,-2.1598,-.0042;-1.503,-3.1392,-.751;-1.5056,-3.1408,.7437;-2.0765,-.7167,-.0016;-3.0909,.2408,-.0004;-2.7154,1.5849,.0021;-.5175,.9516,.0021;-3.7351,2.6846,.0037;2.0107,.7008,.0026;2.1506,-.6964,.0022;3.1723,1.4973,.0022;3.4251,-1.2654,.0014;4.4334,.915,.0015;4.5728,-.4755,.0011;-3.4577,-2.3803,-.0062;-.6396,-2.7188,-1.2523;-1.999,-3.9487,-1.2728;-2.0034,-3.9515,1.2621;-.644,-2.7215,1.249;-4.1335,-.048,-.0015;-3.6027,3.3219,-.8755;-4.7511,2.2882,.0011;-3.6052,3.3169,.8868;.8653,2.3955,.0048;1.2723,-1.3217,.0024;3.0744,2.5782,.0025;3.5121,-2.3466,.0011;5.3111,1.5518,.0013;5.5566,-.9302,.0006; Optimization cyprodinil 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/apulgar/almacen/pesticidas/D/cyprodinil/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 R33 R34 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3441 1.3348 1.3394 1.3496 1.3758 1.4025 1.0114 1.5221 1.5222 1.4784 1.0831 1.4947 1.0832 1.0834 1.0834 1.0832 1.3949 1.3956 1.0819 1.4998 1.0939 1.0906 1.0939 1.4042 1.4084 1.3958 1.0781 1.3891 1.0854 1.3933 1.0847 1.3974 1.0844 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 116.9377 116.5547 132.2563 112.8551 114.8886 120.0907 116.3222 120.0724 116.3161 114.2818 116.4684 116.617 117.6871 118.6872 115.5944 116.621 116.4636 118.6924 117.6856 115.5947 118.0669 121.1246 120.8084 117.7352 121.1761 121.0887 121.3936 117.055 121.5515 126.2542 119.8562 113.8897 110.1212 111.5234 110.115 108.8274 107.3234 108.8212 125.0113 116.268 118.7207 119.7735 119.73 120.4966 120.7764 119.2604 119.9632 121.4065 118.6547 119.9387 120.5133 119.2503 120.2365 118.8096 120.6564 120.534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -179.9905 0.0022 -0.0052 179.9954 -0.0006 179.9936 0.0044 -179.9962 0.0306 -179.9689 179.957 -0.0425 -0.1376 179.8808 179.9371 -0.0445 0.6657 -141.4543 145.4437 3.3237 141.4211 -0.6983 -3.3158 -145.4352 -34.4859 145.5214 34.6551 -145.3376 -179.9365 0.0708 -147.4843 0.0077 0.0001 147.4921 0.001 179.999 179.9935 -0.0084 -0.0018 -179.9958 -179.9999 0.0062 58.9988 179.926 -59.1589 -121.007 -0.0798 120.8353 -179.9824 0.022 -0.0013 -179.9969 179.9814 -0.0187 -0.0014 179.9985 0.0031 -179.9992 179.9986 -0.0037 0.0023 -179.9987 -179.9976 0.0015 -0.0022 179.9985 -179.9998 0.0009 -0.0005 179.9988 -179.9995 -0.0002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00156 0.00224 0.00335 0.00921 0.01260 0.01595 0.01764 0.01769 0.01812 0.01861 0.01898 0.02027 0.02252 0.02282 0.02302 0.02385 0.02520 0.02693 0.02727 0.02858 0.02902 0.02996 0.03020 0.03211 0.03348 0.05305 0.05380 0.05612 0.05679 0.05951 0.07282 0.09096 0.10639 0.11138 0.11407 0.11717 0.12080 0.12143 0.12519 0.13229 0.14000 0.14712 0.15316 0.16467 0.17251 0.17566 0.18929 0.19320 0.20075 0.20665 0.21471 0.22180 0.22760 0.23419 0.23700 0.24985 0.26812 0.28470 0.31527 0.32622 0.33212 0.33263 0.33832 0.34059 0.34520 0.35323 0.35326 0.35392 0.35517 0.35567 0.35651 0.35729 0.35784 0.35863 0.36314 0.36461 0.36816 0.39896 0.42111 0.44312 0.45308 0.46033 0.46199 0.46267 0.49517 0.50062 0.52057 0.55202 0.61951 Angle between quadratic step and forces= 77.98 degrees. 1 2 3 0.00138278 0.00000123 0.00000000 0.00000076 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.53991 2.52245 2.53117 2.55033 2.59983 2.65028 1.91136 2.87632 2.87650 2.79379 2.04671 2.82461 2.04699 2.04732 2.04732 2.04700 2.63599 2.63728 2.04450 2.83419 2.06718 2.06088 2.06721 2.65358 2.66158 2.63767 2.03731 2.62493 2.05105 2.63289 2.04985 2.64079 2.04924 2.04790 2.04095 2.03426 2.30831 1.96969 2.00518 2.09598 2.03020 2.09566 2.03010 1.99459 2.03276 2.03535 2.05403 2.07148 2.01750 2.03542 2.03267 2.07157 2.05400 2.01751 2.06066 2.11402 2.10851 2.05487 2.11492 2.11340 2.11872 2.04300 2.12147 2.20355 2.09188 1.98775 1.92198 1.94645 1.92187 1.89940 1.87315 1.89929 2.18186 2.02926 2.07207 2.09044 2.08968 2.10306 2.10795 2.08149 2.09375 2.11894 2.07092 2.09333 2.10335 2.08131 2.09852 2.07362 2.10585 2.10371 -3.14143 0.00004 -0.00009 3.14151 -0.00001 3.14148 0.00008 -3.14153 0.00053 -3.14105 3.14084 -0.00074 -0.00240 3.13951 3.14049 -0.00078 0.01162 -2.46884 2.53847 0.05801 2.46826 -0.01219 -0.05787 -2.53832 -0.60189 2.53983 0.60485 -2.53662 -3.14048 0.00124 -2.57409 0.00013 0.00000 2.57422 0.00002 3.14158 3.14148 -0.00015 -0.00003 -3.14152 -3.14159 0.00011 1.02972 3.14030 -1.03252 -2.11197 -0.00139 2.10897 -3.14129 0.00038 -0.00002 -3.14154 3.14127 -0.00033 -0.00002 3.14157 0.00005 -3.14158 3.14157 -0.00006 0.00004 -3.14157 -3.14155 0.00003 -0.00004 3.14157 -3.14159 0.00001 -0.00001 3.14157 -3.14158 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00011 -0.00025 -0.00026 -0.00154 -0.00167 -0.00144 -0.00157 -0.00112 -0.00125 -0.00005 -0.00014 -0.00000 -0.00008 -0.00002 0.00002 0.00012 0.00015 0.00003 -0.00007 -0.00000 -0.00011 0.00138 0.00128 0.00139 0.00148 0.00138 0.00149 -0.00031 -0.00039 0.00002 -0.00006 0.00033 0.00033 0.00003 0.00003 -0.00005 -0.00001 0.00002 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00004 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00001 -0.00000 -0.00004 0.00001 0.00010 -0.00009 -0.00003 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00006 -0.00018 0.00026 -0.00007 0.00002 -0.00005 0.00006 -0.00009 0.00013 -0.00001 -0.00001 0.00004 0.00004 -0.00007 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00007 -0.00006 -0.00003 0.00005 0.00004 0.00000 -0.00004 0.00002 0.00004 -0.00006 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00003 -0.00001 0.00004 -0.00017 -0.00004 0.00009 0.00008 0.00001 0.00011 -0.00008 -0.00007 -0.00053 -0.00054 0.00075 0.00074 0.00241 0.00209 0.00111 0.00079 0.00047 0.00047 0.00011 0.00011 0.00011 0.00011 -0.00025 -0.00026 -0.00154 -0.00167 -0.00144 -0.00157 -0.00112 -0.00125 -0.00005 -0.00014 -0.00000 -0.00008 -0.00002 0.00002 0.00012 0.00015 0.00003 -0.00007 -0.00000 -0.00011 0.00138 0.00128 0.00139 0.00148 0.00138 0.00149 -0.00031 -0.00039 0.00002 -0.00006 0.00033 0.00033 0.00003 0.00003 -0.00005 -0.00001 0.00002 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00004 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 2.53988 2.52244 2.53112 2.55033 2.59983 2.65024 1.91137 2.87641 2.87641 2.79376 2.04672 2.82464 2.04701 2.04732 2.04732 2.04701 2.63601 2.63733 2.04450 2.83416 2.06721 2.06089 2.06721 2.65361 2.66157 2.63767 2.03732 2.62495 2.05106 2.63292 2.04985 2.64080 2.04924 2.04790 2.04093 2.03426 2.30829 1.96970 2.00519 2.09592 2.03003 2.09592 2.03003 1.99461 2.03271 2.03541 2.05394 2.07162 2.01749 2.03541 2.03271 2.07162 2.05394 2.01749 2.06063 2.11405 2.10851 2.05483 2.11495 2.11341 2.11873 2.04303 2.12143 2.20357 2.09190 1.98772 1.92194 1.94645 1.92194 1.89934 1.87312 1.89934 2.18189 2.02926 2.07203 2.09046 2.08973 2.10300 2.10798 2.08149 2.09371 2.11896 2.07089 2.09334 2.10336 2.08126 2.09857 2.07359 2.10584 2.10375 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.01208 -2.46837 2.53858 0.05812 2.46837 -0.01208 -0.05812 -2.53858 -0.60343 2.53816 0.60340 -2.53819 3.14158 -0.00001 -2.57414 -0.00000 0.00000 2.57414 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 1.03110 3.14158 -1.03113 -2.11049 -0.00001 2.11046 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.005729 0.001383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.506674e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 481 A 464 A 464 732 481 60 60 1113.5541473748 32 32 32 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 -0.0257310947 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.394521 0.000000 2.345830 2.284283 0.000000 2.421166 4.222220 4.766993 0.000000 2.970780 5.144572 5.128599 1.522081 0.000000 2.971336 5.144227 5.129120 1.522177 1.494717 0.000000 1.344062 2.744010 3.553644 1.478409 2.599779 2.599623 0.000000 2.385473 2.385217 4.044320 2.498778 3.809031 3.808185 1.394906 0.000000 2.740450 1.339438 3.508536 3.758202 4.934939 4.934170 2.388595 1.395590 0.000000 1.334822 1.349575 1.375772 3.635295 4.274710 4.274899 2.283368 2.669798 2.287290 0.000000 4.239620 2.422996 4.705184 5.025784 6.282396 6.281298 3.784187 2.527353 1.499788 3.654656 0.000000 2.985761 3.656834 1.402466 5.254931 5.259184 5.260388 4.325986 5.122290 4.808044 2.540591 6.078663 0.000000 2.951654 4.449096 2.489686 4.777584 4.458984 4.460093 4.227085 5.324592 5.374174 3.136027 6.787715 1.404216 0.000000 4.366925 4.620894 2.387268 6.663017 6.627380 6.629070 5.696597 6.387995 5.888324 3.729909 7.008745 1.408445 2.419985 0.000000 4.303617 5.819929 3.740601 5.890793 5.325713 5.327292 5.528891 6.687832 6.769777 4.523222 8.177542 2.422111 1.395794 2.774243 0.000000 5.367706 5.950409 3.676250 7.490903 7.227902 7.229911 6.711223 7.554433 7.180088 4.951013 8.358032 2.432147 2.794251 1.389055 2.402204 0.000000 5.355643 6.470766 4.218688 7.170830 6.676543 6.678515 6.653685 7.697142 7.573861 5.286612 8.888709 2.819285 2.432331 2.419401 1.393265 1.397447 0.000000 3.355158 4.782386 5.675902 1.083071 2.225251 2.225267 2.162328 2.646632 4.034099 4.443789 5.072534 6.276727 5.855668 7.680724 6.972599 8.551554 8.253416 0.000000 2.677031 4.897566 4.524621 2.227062 1.083220 2.216338 2.763523 4.041619 4.940008 3.880811 6.352655 4.504739 3.667291 5.820667 4.495181 6.364909 5.811504 3.099848 0.000000 4.000415 6.061518 6.153425 2.228917 1.083395 2.227692 3.473873 4.512490 5.723540 5.275786 6.974534 6.270765 5.424223 7.617568 6.184292 8.164278 7.541604 2.488357 1.833319 0.000000 4.001098 6.060997 6.154131 2.229049 2.227748 1.083393 3.473668 4.511271 5.722398 5.276021 6.972840 6.272447 5.425743 7.620028 6.186574 8.167262 7.544536 2.488416 3.114770 2.534923 0.000000 2.677944 4.896830 4.525502 2.227097 2.216328 1.083227 2.763157 4.040163 4.938593 3.881037 6.350709 4.507016 3.669502 5.823819 4.498302 6.368683 5.815278 3.099809 2.501316 3.114744 1.833325 0.000000 3.366267 3.364121 5.126094 2.733915 4.127602 4.126424 2.163043 1.081900 2.162749 3.751698 2.761500 6.189705 6.317488 7.467487 7.656093 8.620894 8.716890 2.428268 4.572206 4.624701 4.622920 4.570318 0.000000 4.717818 2.718952 4.877591 5.679913 6.794811 6.984750 4.404890 3.243620 2.138869 3.988319 1.093903 6.257069 7.072264 7.071049 8.438140 8.434500 9.056920 5.769915 6.738778 7.455920 7.747848 7.056145 3.521632 0.000000 4.770109 3.341903 5.611521 5.032410 6.369634 6.368627 4.022807 2.635960 2.153803 4.439586 1.090571 6.945628 7.519381 7.962783 8.915094 9.286595 9.724928 4.844356 6.598857 6.935083 6.933504 6.597108 2.416425 1.776503 0.000000 4.717707 2.719944 4.878645 5.678694 6.984462 6.792020 4.404120 3.242595 2.138803 3.988892 1.093919 6.258154 7.072388 7.073078 8.438451 8.436384 9.058028 5.768669 7.056917 7.748076 7.452262 6.735110 3.520040 1.762362 1.776447 0.000000 3.207328 2.334770 1.011447 5.603210 6.067306 6.067775 4.282466 4.504911 3.671266 1.999179 4.609502 2.045464 3.348419 2.475701 4.467100 3.863082 4.689213 6.441822 5.477316 7.077101 7.077750 5.478075 5.564076 4.647124 5.617416 4.648918 0.000000 2.269129 4.240503 2.751724 3.764165 3.401897 3.402283 3.402968 4.634499 4.934517 2.893313 6.412855 2.153051 1.078098 3.399492 2.153572 3.872343 3.407292 4.847076 2.679874 4.385096 4.385583 2.680647 5.553864 6.789588 7.022280 6.788874 3.739371 0.000000 4.845817 4.544545 2.578436 7.238035 7.362628 7.364305 6.114531 6.593495 5.874333 3.942984 6.810336 2.157804 3.402466 1.085368 3.859611 2.147895 3.401592 8.200964 6.589906 8.364610 8.367077 6.592960 7.671444 6.775443 7.830844 6.778247 2.216627 4.296121 0.000000 4.732252 6.545501 4.622047 5.912403 5.132691 5.134110 5.821402 7.091831 7.364656 5.207324 8.822471 3.397230 2.139385 3.858930 1.084734 3.389230 2.150897 6.969926 4.352765 5.878957 5.881039 4.355586 7.983711 9.138957 9.474289 9.138738 5.430789 2.463184 4.944296 0.000000 6.384540 6.749257 4.526525 8.555512 8.306785 8.308978 7.728014 8.503672 8.026546 5.859404 9.116901 3.408359 3.878596 2.139500 3.390216 1.084411 2.157553 9.610124 7.431086 9.236733 9.240043 7.435144 9.579189 9.130023 10.089123 9.132402 4.525170 4.956695 2.461012 4.293528 0.000000 6.363916 7.553359 5.302135 8.048405 7.435135 7.437258 7.636004 8.726367 8.645827 6.358872 9.970079 3.902983 3.413996 3.402549 2.157623 2.160107 1.083701 9.130204 6.569765 8.235294 8.238518 6.573785 9.730180 10.136025 10.798419 10.137137 5.750495 4.302110 4.297710 2.487206 2.494100 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7679,.3346,-.0004;1.4004,-1.9749,.0005;-.8105,-1.4008,.0009;2.3935,2.1288,-.0015;1.5046,3.1139,-.7472;1.5069,3.1137,.7475;2.0648,.6874,-.0009;3.0741,-.2755,-.0007;2.6913,-1.6175,0;.4969,-.9725,.0003;3.7051,-2.7228,.0004;-2.0299,-.7079,.0004;-2.1622,.69,.0018;-3.1958,-1.4981,-.0013;-3.4337,1.2659,.0015;-4.4537,-.909,-.0015;-4.5857,.4822,-.0002;3.4551,2.3436,-.0029;.6392,2.6989,-1.2493;2.0052,3.9215,-1.2679;2.009,3.921,1.267;.6429,2.6983,1.252;4.1183,.0076,-.0011;3.5694,-3.3582,-.8796;4.7232,-2.3319,-.0013;3.5715,-3.3555,.8827;-.8937,-2.4088,.0008;-1.2806,1.3105,.003;-3.1037,-2.5796,-.0024;-3.5148,2.3476,.0025;-5.3349,-1.5411,-.0028;-5.5669,.9422,-.0004; 0.7184760 0.3082935 0.2197338 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= 464 RedAO= T EigKep= 1.22D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.68D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.997085799229 -706.997085799 1 7.038023130908e+02 -3.870012519352e+03 1.345678696961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9887 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5875108513. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 107880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.44D-14 1.01D-09 XBig12= 3.15D+02 1.28D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.44D-14 1.01D-09 XBig12= 4.37D+01 1.09D+00. 96 vectors produced by pass 2 Test12= 2.44D-14 1.01D-09 XBig12= 2.70D-01 6.12D-02. 96 vectors produced by pass 3 Test12= 2.44D-14 1.01D-09 XBig12= 8.44D-04 2.59D-03. 96 vectors produced by pass 4 Test12= 2.44D-14 1.01D-09 XBig12= 1.50D-06 1.04D-04. 92 vectors produced by pass 5 Test12= 2.44D-14 1.01D-09 XBig12= 2.71D-09 4.93D-06. 33 vectors produced by pass 6 Test12= 2.44D-14 1.01D-09 XBig12= 4.46D-12 2.21D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.01D-09 XBig12= 5.81D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 608 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.925 -15.749 318.553 0.027 0.036 169.090 370.133 -13.543 333.473 0.030 0.043 176.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13992.800S 2023-01-11T14:14:12.000 -14.34872 -14.30919 -14.30684 -10.28062 -10.22993 -10.22844 -10.22607 -10.18359 -10.17570 -10.17463 -10.17402 -10.17362 -10.17333 -10.16845 -10.16837 -10.16825 -10.16266 -1.01100 -0.93934 -0.90143 -0.85836 -0.85092 -0.79453 -0.75000 -0.74102 -0.72874 -0.66590 -0.65169 -0.61817 -0.60096 -0.59371 -0.58076 -0.53936 -0.52889 -0.51448 -0.48991 -0.48284 -0.47016 -0.45715 -0.45164 -0.44194 -0.43350 -0.42137 -0.41739 -0.39862 -0.39017 -0.38962 -0.37334 -0.36750 -0.36604 -0.35031 -0.34665 -0.32033 -0.31307 -0.30781 -0.28581 -0.26328 -0.26011 -0.25809 -0.21187 -0.04224 -0.02737 -0.01609 0.00465 0.01374 0.01554 0.01874 0.02834 0.02851 0.03038 0.03783 0.04966 0.05136 0.05260 0.05762 0.06113 0.06626 0.07547 0.07868 0.08001 0.08208 0.08512 0.09281 0.09739 0.10412 0.10551 0.10911 0.11078 0.11851 0.12263 0.12825 0.13249 0.13551 0.13572 0.13958 0.14625 0.14739 0.15162 0.15698 0.16052 0.16224 0.16549 0.17046 0.17556 0.17604 0.18351 0.18724 0.18754 0.19790 0.19948 0.19949 0.20157 0.20415 0.20451 0.20864 0.21413 0.21866 0.22434 0.22552 0.22870 0.23183 0.23232 0.23814 0.24184 0.24607 0.24715 0.24792 0.25016 0.26308 0.26572 0.26911 0.26971 0.27475 0.28024 0.28456 0.28567 0.28739 0.28812 0.29150 0.29802 0.30183 0.30436 0.31065 0.31380 0.32046 0.32490 0.33495 0.33614 0.33905 0.34109 0.35465 0.35655 0.35903 0.37189 0.37583 0.38113 0.39268 0.39754 0.41762 0.42920 0.42992 0.44548 0.45214 0.47022 0.48202 0.49474 0.49966 0.49975 0.50173 0.51530 0.52573 0.53467 0.53914 0.54111 0.54951 0.55928 0.56866 0.57659 0.58562 0.58788 0.59300 0.59705 0.59921 0.61325 0.62008 0.62732 0.63037 0.63414 0.64000 0.64850 0.64934 0.66198 0.66649 0.67422 0.68485 0.68911 0.69047 0.69899 0.70767 0.70890 0.71363 0.71932 0.72236 0.72471 0.73190 0.73764 0.74791 0.75434 0.76025 0.76463 0.77718 0.80394 0.81226 0.81959 0.82564 0.83349 0.83997 0.85252 0.86035 0.86868 0.87494 0.88334 0.89668 0.89878 0.91727 0.91879 0.92492 0.92938 0.94715 0.95644 0.96706 0.97343 0.98115 0.98201 0.99804 1.01457 1.01727 1.02145 1.03353 1.04229 1.06678 1.07480 1.08483 1.08954 1.09364 1.10928 1.11707 1.13468 1.15762 1.15786 1.16404 1.17253 1.19829 1.20213 1.21994 1.22411 1.25547 1.27773 1.32753 1.33395 1.37500 1.38766 1.39145 1.39373 1.40651 1.43476 1.44202 1.46415 1.48568 1.50324 1.51749 1.52112 1.52720 1.54079 1.54278 1.55964 1.56227 1.56795 1.56863 1.56866 1.57397 1.58325 1.59021 1.60414 1.62178 1.63161 1.64154 1.65799 1.66936 1.67144 1.67657 1.69103 1.71054 1.72058 1.72087 1.73666 1.74694 1.75054 1.77504 1.77882 1.78823 1.78889 1.80209 1.82018 1.83360 1.83652 1.84352 1.85463 1.87328 1.89690 1.89735 1.92738 1.93171 1.93544 1.94378 1.95883 1.96721 1.96784 1.98020 1.98462 1.99566 2.01777 2.03344 2.04240 2.05158 2.07051 2.07837 2.07981 2.10309 2.11862 2.15924 2.17560 2.17977 2.18040 2.20811 2.21315 2.24456 2.25959 2.26636 2.28408 2.28698 2.30874 2.31878 2.34711 2.35877 2.37426 2.40089 2.41302 2.43092 2.43250 2.44952 2.45564 2.46118 2.47394 2.49854 2.51994 2.54135 2.56251 2.57781 2.60139 2.60864 2.61031 2.62384 2.63305 2.64967 2.66428 2.66525 2.68638 2.68723 2.70520 2.72643 2.73363 2.73725 2.74537 2.74746 2.76177 2.76885 2.78640 2.78823 2.79578 2.80141 2.80683 2.81618 2.83903 2.84514 2.85506 2.86834 2.88463 2.89217 2.90340 2.91242 2.92777 2.94483 2.95453 2.95860 2.96686 2.99481 3.00506 3.02764 3.05864 3.06073 3.08194 3.10195 3.13142 3.20000 3.23006 3.28191 3.29375 3.35254 3.37653 3.40915 3.44797 3.48824 3.52471 3.53515 3.54006 3.56083 3.57790 3.62766 3.65028 3.70965 3.76667 3.80038 3.83508 3.87080 3.90047 3.90667 3.94374 3.94858 3.97290 3.98172 4.01347 4.06000 4.16346 4.19597 4.22274 4.33201 4.39145 4.44252 4.56128 4.56587 4.79624 4.85431 4.94790 5.33622 5.35683 23.64404 23.76476 23.87034 23.89794 23.91459 23.94334 23.95826 23.97036 24.01057 24.06287 24.06994 24.10426 24.12570 24.19751 35.61539 35.72000 35.73352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.174503 -0.126987 -0.239257 -0.618749 -0.283441 -0.283807 1.102645 -0.958969 0.485111 -0.199748 -0.433880 -0.523205 0.820840 -0.167819 -0.813943 -0.444202 0.061609 0.184079 0.177162 0.179918 0.179934 0.177222 0.163101 0.176544 0.169019 0.176675 0.372570 0.198366 0.157090 0.162084 0.164730 0.159811 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.174503 -0.126987 0.133314 -0.434670 0.073639 0.073349 1.102645 -0.795867 0.485111 -0.199748 0.088358 -0.523205 1.019205 -0.010729 -0.651859 -0.279472 0.221420 -0.00000 1.08672853e+00 1.65155155e-01 -2.89006057e-04 3.75925191e+02 -1.57485675e+01 3.18552992e+02 2.72525731e-02 3.61638836e-02 1.69089664e+02 -4.7253 -0.0008 -0.0005 0.0007 6.6741 7.5425 21.5431 37.0743 47.2349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4522 37.0129 47.0839 56.0340 76.1025 136.3282 170.5298 179.2155 196.3949 246.2918 247.8661 302.1993 333.3246 345.5020 419.7495 457.7202 516.9677 550.6647 553.1491 597.2401 608.1108 627.0076 640.8954 704.5756 708.5181 729.6690 765.6795 795.7346 801.9576 815.6936 839.7470 846.9775 848.1362 867.0582 913.8176 914.0309 974.2427 989.7796 990.9739 1003.1676 1007.2851 1016.5399 1040.2565 1044.5221 1052.5813 1062.0691 1077.3981 1100.9725 1122.0899 1142.9234 1175.3214 1183.7799 1193.2139 1197.9842 1217.2699 1244.0967 1273.8619 1314.5139 1332.6040 1351.8614 1381.3432 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7815,-.3568,-.0004;-1.4264,1.9492,.0034;.7876,1.387,.0037;-2.3974,-2.1598,-.0042;-1.503,-3.1392,-.751;-1.5056,-3.1408,.7437;-2.0765,-.7167,-.0016;-3.0909,.2408,-.0004;-2.7154,1.5849,.0021;-.5175,.9516,.0021;-3.7351,2.6846,.0037;2.0107,.7008,.0026;2.1506,-.6964,.0022;3.1723,1.4973,.0022;3.4251,-1.2654,.0014;4.4334,.915,.0015;4.5729,-.4755,.0011;-3.4577,-2.3803,-.0062;-.6396,-2.7188,-1.2523;-1.999,-3.9487,-1.2728;-2.0034,-3.9515,1.2621;-.644,-2.7215,1.249;-4.1335,-.048,-.0015;-3.6027,3.3219,-.8755;-4.7511,2.2882,.0011;-3.6052,3.3169,.8868;.8653,2.3955,.0048;1.2723,-1.3217,.0024;3.0744,2.5782,.0025;3.5121,-2.3466,.0011;5.3111,1.5518,.0013;5.5566,-.9302,.0006; Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7815,-.3568,-.0004;-1.4264,1.9492,.0034;.7876,1.387,.0037;-2.3974,-2.1598,-.0042;-1.503,-3.1392,-.751;-1.5056,-3.1408,.7437;-2.0765,-.7167,-.0016;-3.0909,.2408,-.0004;-2.7154,1.5849,.0021;-.5175,.9516,.0021;-3.7351,2.6846,.0037;2.0107,.7008,.0026;2.1506,-.6964,.0022;3.1723,1.4973,.0022;3.4251,-1.2654,.0014;4.4334,.915,.0015;4.5728,-.4755,.0011;-3.4577,-2.3803,-.0062;-.6396,-2.7188,-1.2523;-1.999,-3.9487,-1.2728;-2.0034,-3.9515,1.2621;-.644,-2.7215,1.249;-4.1335,-.048,-.0015;-3.6027,3.3219,-.8755;-4.7511,2.2882,.0011;-3.6052,3.3169,.8868;.8653,2.3955,.0048;1.2723,-1.3217,.0024;3.0744,2.5782,.0025;3.5121,-2.3466,.0011;5.3111,1.5518,.0013;5.5566,-.9302,.0006; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/water/CONF2/opt-b #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=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 cyprodinil 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 481 A 464 A 464 732 481 60 60 1113.5541473748 32 32 32 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 -0.0257310947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.394521 0.000000 2.345830 2.284283 0.000000 2.421166 4.222220 4.766993 0.000000 2.970780 5.144572 5.128599 1.522081 0.000000 2.971336 5.144227 5.129120 1.522177 1.494717 0.000000 1.344062 2.744010 3.553644 1.478409 2.599779 2.599623 0.000000 2.385473 2.385217 4.044320 2.498778 3.809031 3.808185 1.394906 0.000000 2.740450 1.339438 3.508536 3.758202 4.934939 4.934170 2.388595 1.395590 0.000000 1.334822 1.349575 1.375772 3.635295 4.274710 4.274899 2.283368 2.669798 2.287290 0.000000 4.239620 2.422996 4.705184 5.025784 6.282396 6.281298 3.784187 2.527353 1.499788 3.654656 0.000000 2.985761 3.656834 1.402466 5.254931 5.259184 5.260388 4.325986 5.122290 4.808044 2.540591 6.078663 0.000000 2.951654 4.449096 2.489686 4.777584 4.458984 4.460093 4.227085 5.324592 5.374174 3.136027 6.787715 1.404216 0.000000 4.366925 4.620894 2.387268 6.663017 6.627380 6.629070 5.696597 6.387995 5.888324 3.729909 7.008745 1.408445 2.419985 0.000000 4.303617 5.819929 3.740601 5.890793 5.325713 5.327292 5.528891 6.687832 6.769777 4.523222 8.177542 2.422111 1.395794 2.774243 0.000000 5.367706 5.950409 3.676250 7.490903 7.227902 7.229911 6.711223 7.554433 7.180088 4.951013 8.358032 2.432147 2.794251 1.389055 2.402204 0.000000 5.355643 6.470766 4.218688 7.170830 6.676543 6.678515 6.653685 7.697142 7.573861 5.286612 8.888709 2.819285 2.432331 2.419401 1.393265 1.397447 0.000000 3.355158 4.782386 5.675902 1.083071 2.225251 2.225267 2.162328 2.646632 4.034099 4.443789 5.072534 6.276727 5.855668 7.680724 6.972599 8.551554 8.253416 0.000000 2.677031 4.897566 4.524621 2.227062 1.083220 2.216338 2.763523 4.041619 4.940008 3.880811 6.352655 4.504739 3.667291 5.820667 4.495181 6.364909 5.811504 3.099848 0.000000 4.000415 6.061518 6.153425 2.228917 1.083395 2.227692 3.473873 4.512490 5.723540 5.275786 6.974534 6.270765 5.424223 7.617568 6.184292 8.164278 7.541604 2.488357 1.833319 0.000000 4.001098 6.060997 6.154131 2.229049 2.227748 1.083393 3.473668 4.511271 5.722398 5.276021 6.972840 6.272447 5.425743 7.620028 6.186574 8.167262 7.544536 2.488416 3.114770 2.534923 0.000000 2.677944 4.896830 4.525502 2.227097 2.216328 1.083227 2.763157 4.040163 4.938593 3.881037 6.350709 4.507016 3.669502 5.823819 4.498302 6.368683 5.815278 3.099809 2.501316 3.114744 1.833325 0.000000 3.366267 3.364121 5.126094 2.733915 4.127602 4.126424 2.163043 1.081900 2.162749 3.751698 2.761500 6.189705 6.317488 7.467487 7.656093 8.620894 8.716890 2.428268 4.572206 4.624701 4.622920 4.570318 0.000000 4.717818 2.718952 4.877591 5.679913 6.794811 6.984750 4.404890 3.243620 2.138869 3.988319 1.093903 6.257069 7.072264 7.071049 8.438140 8.434500 9.056920 5.769915 6.738778 7.455920 7.747848 7.056145 3.521632 0.000000 4.770109 3.341903 5.611521 5.032410 6.369634 6.368627 4.022807 2.635960 2.153803 4.439586 1.090571 6.945628 7.519381 7.962783 8.915094 9.286595 9.724928 4.844356 6.598857 6.935083 6.933504 6.597108 2.416425 1.776503 0.000000 4.717707 2.719944 4.878645 5.678694 6.984462 6.792020 4.404120 3.242595 2.138803 3.988892 1.093919 6.258154 7.072388 7.073078 8.438451 8.436384 9.058028 5.768669 7.056917 7.748076 7.452262 6.735110 3.520040 1.762362 1.776447 0.000000 3.207328 2.334770 1.011447 5.603210 6.067306 6.067775 4.282466 4.504911 3.671266 1.999179 4.609502 2.045464 3.348419 2.475701 4.467100 3.863082 4.689213 6.441822 5.477316 7.077101 7.077750 5.478075 5.564076 4.647124 5.617416 4.648918 0.000000 2.269129 4.240503 2.751724 3.764165 3.401897 3.402283 3.402968 4.634499 4.934517 2.893313 6.412855 2.153051 1.078098 3.399492 2.153572 3.872343 3.407292 4.847076 2.679874 4.385096 4.385583 2.680647 5.553864 6.789588 7.022280 6.788874 3.739371 0.000000 4.845817 4.544545 2.578436 7.238035 7.362628 7.364305 6.114531 6.593495 5.874333 3.942984 6.810336 2.157804 3.402466 1.085368 3.859611 2.147895 3.401592 8.200964 6.589906 8.364610 8.367077 6.592960 7.671444 6.775443 7.830844 6.778247 2.216627 4.296121 0.000000 4.732252 6.545501 4.622047 5.912403 5.132691 5.134110 5.821402 7.091831 7.364656 5.207324 8.822471 3.397230 2.139385 3.858930 1.084734 3.389230 2.150897 6.969926 4.352765 5.878957 5.881039 4.355586 7.983711 9.138957 9.474289 9.138738 5.430789 2.463184 4.944296 0.000000 6.384540 6.749257 4.526525 8.555512 8.306785 8.308978 7.728014 8.503672 8.026546 5.859404 9.116901 3.408359 3.878596 2.139500 3.390216 1.084411 2.157553 9.610124 7.431086 9.236733 9.240043 7.435144 9.579189 9.130023 10.089123 9.132402 4.525170 4.956695 2.461012 4.293528 0.000000 6.363916 7.553359 5.302135 8.048405 7.435135 7.437258 7.636004 8.726367 8.645827 6.358872 9.970079 3.902983 3.413996 3.402549 2.157623 2.160107 1.083701 9.130204 6.569765 8.235294 8.238518 6.573785 9.730180 10.136025 10.798419 10.137137 5.750495 4.302110 4.297710 2.487206 2.494100 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7679,.3346,-.0004;1.4004,-1.9749,.0005;-.8105,-1.4008,.0009;2.3935,2.1288,-.0015;1.5046,3.1139,-.7472;1.5069,3.1137,.7475;2.0648,.6874,-.0009;3.0741,-.2755,-.0007;2.6913,-1.6175,0;.4969,-.9725,.0003;3.7051,-2.7228,.0004;-2.0299,-.7079,.0004;-2.1622,.69,.0018;-3.1958,-1.4981,-.0013;-3.4337,1.2659,.0015;-4.4537,-.909,-.0015;-4.5857,.4822,-.0002;3.4551,2.3436,-.0029;.6392,2.6989,-1.2493;2.0052,3.9215,-1.2679;2.009,3.921,1.267;.6429,2.6983,1.252;4.1183,.0076,-.0011;3.5694,-3.3582,-.8796;4.7232,-2.3319,-.0013;3.5715,-3.3555,.8827;-.8937,-2.4088,.0008;-1.2806,1.3105,.003;-3.1037,-2.5796,-.0024;-3.5148,2.3476,.0025;-5.3349,-1.5411,-.0028;-5.5669,.9422,-.0004; 0.7184760 0.3082935 0.2197338 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= 464 RedAO= T EigKep= 1.22D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.68D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.997085799197 -706.997085799 1 7.038023123528e+02 -3.870012519689e+03 1.345678698036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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. PT169.800S 2023-01-11T14:14:34.000 -14.34872 -14.30919 -14.30684 -10.28062 -10.22993 -10.22844 -10.22607 -10.18359 -10.17570 -10.17463 -10.17402 -10.17362 -10.17333 -10.16845 -10.16837 -10.16825 -10.16266 -1.01100 -0.93934 -0.90143 -0.85836 -0.85092 -0.79453 -0.75000 -0.74102 -0.72874 -0.66590 -0.65169 -0.61817 -0.60096 -0.59371 -0.58076 -0.53936 -0.52889 -0.51448 -0.48991 -0.48284 -0.47016 -0.45715 -0.45164 -0.44194 -0.43350 -0.42137 -0.41739 -0.39862 -0.39017 -0.38962 -0.37334 -0.36750 -0.36604 -0.35031 -0.34665 -0.32033 -0.31307 -0.30781 -0.28581 -0.26328 -0.26011 -0.25809 -0.21187 -0.04224 -0.02737 -0.01609 0.00465 0.01374 0.01554 0.01874 0.02834 0.02851 0.03038 0.03783 0.04966 0.05136 0.05260 0.05762 0.06113 0.06626 0.07547 0.07868 0.08001 0.08208 0.08512 0.09281 0.09739 0.10412 0.10551 0.10911 0.11078 0.11851 0.12263 0.12825 0.13249 0.13551 0.13572 0.13958 0.14625 0.14739 0.15162 0.15698 0.16052 0.16224 0.16549 0.17046 0.17556 0.17604 0.18351 0.18724 0.18754 0.19790 0.19948 0.19949 0.20157 0.20415 0.20451 0.20864 0.21413 0.21866 0.22434 0.22552 0.22870 0.23183 0.23232 0.23814 0.24184 0.24607 0.24715 0.24792 0.25016 0.26308 0.26572 0.26911 0.26971 0.27475 0.28024 0.28456 0.28567 0.28739 0.28812 0.29150 0.29802 0.30183 0.30436 0.31065 0.31380 0.32046 0.32490 0.33495 0.33614 0.33905 0.34109 0.35465 0.35655 0.35903 0.37189 0.37583 0.38113 0.39268 0.39754 0.41762 0.42920 0.42992 0.44548 0.45214 0.47022 0.48202 0.49474 0.49966 0.49975 0.50173 0.51530 0.52573 0.53467 0.53914 0.54111 0.54951 0.55928 0.56866 0.57659 0.58562 0.58788 0.59300 0.59705 0.59921 0.61325 0.62008 0.62732 0.63037 0.63414 0.64000 0.64850 0.64934 0.66198 0.66649 0.67422 0.68485 0.68911 0.69047 0.69899 0.70767 0.70890 0.71363 0.71932 0.72236 0.72471 0.73190 0.73764 0.74791 0.75434 0.76025 0.76463 0.77718 0.80394 0.81226 0.81959 0.82564 0.83349 0.83997 0.85252 0.86035 0.86868 0.87494 0.88334 0.89668 0.89878 0.91727 0.91879 0.92492 0.92938 0.94715 0.95644 0.96706 0.97343 0.98115 0.98201 0.99804 1.01457 1.01727 1.02145 1.03353 1.04229 1.06678 1.07480 1.08483 1.08954 1.09364 1.10928 1.11707 1.13468 1.15762 1.15786 1.16404 1.17253 1.19829 1.20213 1.21994 1.22411 1.25547 1.27773 1.32753 1.33395 1.37500 1.38766 1.39145 1.39373 1.40651 1.43476 1.44202 1.46415 1.48568 1.50324 1.51749 1.52112 1.52720 1.54079 1.54278 1.55964 1.56227 1.56795 1.56863 1.56866 1.57397 1.58325 1.59021 1.60414 1.62178 1.63161 1.64154 1.65799 1.66936 1.67144 1.67657 1.69103 1.71054 1.72058 1.72087 1.73666 1.74694 1.75054 1.77504 1.77882 1.78823 1.78889 1.80209 1.82018 1.83360 1.83652 1.84352 1.85463 1.87328 1.89690 1.89735 1.92738 1.93171 1.93544 1.94378 1.95883 1.96721 1.96784 1.98020 1.98462 1.99566 2.01777 2.03344 2.04240 2.05158 2.07051 2.07837 2.07981 2.10309 2.11862 2.15924 2.17560 2.17977 2.18040 2.20811 2.21315 2.24456 2.25959 2.26636 2.28408 2.28698 2.30874 2.31878 2.34711 2.35877 2.37426 2.40089 2.41302 2.43092 2.43250 2.44952 2.45564 2.46118 2.47394 2.49854 2.51994 2.54135 2.56251 2.57781 2.60139 2.60864 2.61031 2.62384 2.63305 2.64967 2.66428 2.66525 2.68638 2.68723 2.70520 2.72643 2.73363 2.73725 2.74537 2.74746 2.76177 2.76885 2.78640 2.78823 2.79578 2.80141 2.80683 2.81618 2.83903 2.84514 2.85506 2.86834 2.88463 2.89217 2.90340 2.91242 2.92777 2.94483 2.95453 2.95860 2.96686 2.99481 3.00506 3.02764 3.05864 3.06073 3.08194 3.10195 3.13142 3.20000 3.23006 3.28191 3.29375 3.35254 3.37653 3.40915 3.44797 3.48824 3.52471 3.53515 3.54006 3.56083 3.57790 3.62766 3.65028 3.70965 3.76667 3.80038 3.83508 3.87080 3.90047 3.90667 3.94374 3.94858 3.97290 3.98172 4.01347 4.06000 4.16346 4.19597 4.22274 4.33201 4.39145 4.44252 4.56128 4.56587 4.79624 4.85431 4.94790 5.33622 5.35683 23.64404 23.76476 23.87034 23.89794 23.91459 23.94334 23.95826 23.97036 24.01057 24.06287 24.06994 24.10426 24.12570 24.19751 35.61539 35.72000 35.73352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.174503 -0.126987 -0.239257 -0.618749 -0.283441 -0.283807 1.102645 -0.958969 0.485111 -0.199748 -0.433880 -0.523205 0.820840 -0.167819 -0.813943 -0.444202 0.061609 0.184079 0.177162 0.179918 0.179934 0.177222 0.163101 0.176544 0.169019 0.176675 0.372570 0.198366 0.157090 0.162084 0.164730 0.159811 -0.00000 2.7622 0.4198 -0.0007 2.7939 -81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090 10.9156 2.8664 -13.7820 5.3503 0.0037 0.0090 37.9091 7.9759 0.0146 5.7318 -9.6115 -0.0618 14.7120 0.5589 -0.0196 -0.0434 -4051.8422 -1933.7799 -193.9106 -3.6833 0.1731 80.2441 0.0221 0.0313 -0.0143 -939.0704 -877.6776 -365.2469 0.0805 0.0100 -3.9240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Wavefunction cyprodinil CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-706.9970858 RMSD=4.665e-09 Dipole=-1.0858183,-0.1710298,-0.0007952 Quadrupole=8.0722904,2.1743178,-10.2466082,4.0099106,0.0072696,0.0105187 PG=C01 [X(C14H15N3)] 0 -0.781476784 -0.3568034841 -0.000354793 0 -1.4264445712 1.9492180735 0.0034156241 0 0.7875783487 1.3870332201 0.0036635358 0 -2.3973547808 -2.1598473573 -0.0041909506 0 -1.5029581607 -3.1391633318 -0.7510006216 0 -1.5055597694 -3.1408483501 0.7437133092 0 -2.0764616741 -0.7166858011 -0.0016352896 0 -3.0908938464 0.2407528286 -0.000437634 0 -2.7153755642 1.58486994 0.0021136538 0 -0.5174840865 0.9516499645 0.0021459759 0 -3.7351480753 2.6846085313 0.0036538891 0 2.0106933823 0.7008112433 0.0025651269 0 2.1505729314 -0.6964205722 0.0021644346 0 3.1722975673 1.4972996648 0.0022301037 0 3.425133198 -1.2653982211 0.0014215618 0 4.4333929305 0.9149677608 0.0015456341 0 4.572850225 -0.475503134 0.001128053 0 -3.4577458352 -2.3803246115 -0.0062115965 0 -0.6396468003 -2.7187786972 -1.2523346057 0 -1.9990427887 -3.9486888463 -1.2728377017 0 -2.0034274811 -3.9515057401 1.2620795289 0 -0.6440403448 -2.7214747193 1.2489755903 0 -4.133549438 -0.047996574 -0.0014823019 0 -3.6026686585 3.3218866757 -0.8755219345 0 -4.7511121648 2.2881797687 0.0011145932 0 -3.6052390236 3.3168910441 0.8868306831 0 0.8652778635 2.3954910615 0.004820434 0 1.2722965751 -1.3216620245 0.002361075 0 3.0743575009 2.5782394374 0.0025108016 0 3.5120944448 -2.3466408853 0.0011086845 0 5.311102557 1.5518143984 0.0013221963 0 5.5565566025 -0.930177958 0.0005742895 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7815,-.3568,-.0004;-1.4264,1.9492,.0034;.7876,1.387,.0037;-2.3974,-2.1598,-.0042;-1.503,-3.1392,-.751;-1.5056,-3.1408,.7437;-2.0765,-.7167,-.0016;-3.0909,.2408,-.0004;-2.7154,1.5849,.0021;-.5175,.9516,.0021;-3.7351,2.6846,.0037;2.0107,.7008,.0026;2.1506,-.6964,.0022;3.1723,1.4973,.0022;3.4251,-1.2654,.0014;4.4334,.915,.0015;4.5728,-.4755,.0011;-3.4577,-2.3803,-.0062;-.6396,-2.7188,-1.2523;-1.999,-3.9487,-1.2728;-2.0034,-3.9515,1.2621;-.644,-2.7215,1.249;-4.1335,-.048,-.0015;-3.6027,3.3219,-.8755;-4.7511,2.2882,.0011;-3.6052,3.3169,.8868;.8653,2.3955,.0048;1.2723,-1.3217,.0024;3.0744,2.5782,.0025;3.5121,-2.3466,.0011;5.3111,1.5518,.0013;5.5566,-.9302,.0006; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/water/CONF2/opt-b #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 cyprodinil 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 481 A 464 A 464 732 481 60 60 1113.5541473748 32 32 32 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 -0.0257310947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.394521 0.000000 2.345830 2.284283 0.000000 2.421166 4.222220 4.766993 0.000000 2.970780 5.144572 5.128599 1.522081 0.000000 2.971336 5.144227 5.129120 1.522177 1.494717 0.000000 1.344062 2.744010 3.553644 1.478409 2.599779 2.599623 0.000000 2.385473 2.385217 4.044320 2.498778 3.809031 3.808185 1.394906 0.000000 2.740450 1.339438 3.508536 3.758202 4.934939 4.934170 2.388595 1.395590 0.000000 1.334822 1.349575 1.375772 3.635295 4.274710 4.274899 2.283368 2.669798 2.287290 0.000000 4.239620 2.422996 4.705184 5.025784 6.282396 6.281298 3.784187 2.527353 1.499788 3.654656 0.000000 2.985761 3.656834 1.402466 5.254931 5.259184 5.260388 4.325986 5.122290 4.808044 2.540591 6.078663 0.000000 2.951654 4.449096 2.489686 4.777584 4.458984 4.460093 4.227085 5.324592 5.374174 3.136027 6.787715 1.404216 0.000000 4.366925 4.620894 2.387268 6.663017 6.627380 6.629070 5.696597 6.387995 5.888324 3.729909 7.008745 1.408445 2.419985 0.000000 4.303617 5.819929 3.740601 5.890793 5.325713 5.327292 5.528891 6.687832 6.769777 4.523222 8.177542 2.422111 1.395794 2.774243 0.000000 5.367706 5.950409 3.676250 7.490903 7.227902 7.229911 6.711223 7.554433 7.180088 4.951013 8.358032 2.432147 2.794251 1.389055 2.402204 0.000000 5.355643 6.470766 4.218688 7.170830 6.676543 6.678515 6.653685 7.697142 7.573861 5.286612 8.888709 2.819285 2.432331 2.419401 1.393265 1.397447 0.000000 3.355158 4.782386 5.675902 1.083071 2.225251 2.225267 2.162328 2.646632 4.034099 4.443789 5.072534 6.276727 5.855668 7.680724 6.972599 8.551554 8.253416 0.000000 2.677031 4.897566 4.524621 2.227062 1.083220 2.216338 2.763523 4.041619 4.940008 3.880811 6.352655 4.504739 3.667291 5.820667 4.495181 6.364909 5.811504 3.099848 0.000000 4.000415 6.061518 6.153425 2.228917 1.083395 2.227692 3.473873 4.512490 5.723540 5.275786 6.974534 6.270765 5.424223 7.617568 6.184292 8.164278 7.541604 2.488357 1.833319 0.000000 4.001098 6.060997 6.154131 2.229049 2.227748 1.083393 3.473668 4.511271 5.722398 5.276021 6.972840 6.272447 5.425743 7.620028 6.186574 8.167262 7.544536 2.488416 3.114770 2.534923 0.000000 2.677944 4.896830 4.525502 2.227097 2.216328 1.083227 2.763157 4.040163 4.938593 3.881037 6.350709 4.507016 3.669502 5.823819 4.498302 6.368683 5.815278 3.099809 2.501316 3.114744 1.833325 0.000000 3.366267 3.364121 5.126094 2.733915 4.127602 4.126424 2.163043 1.081900 2.162749 3.751698 2.761500 6.189705 6.317488 7.467487 7.656093 8.620894 8.716890 2.428268 4.572206 4.624701 4.622920 4.570318 0.000000 4.717818 2.718952 4.877591 5.679913 6.794811 6.984750 4.404890 3.243620 2.138869 3.988319 1.093903 6.257069 7.072264 7.071049 8.438140 8.434500 9.056920 5.769915 6.738778 7.455920 7.747848 7.056145 3.521632 0.000000 4.770109 3.341903 5.611521 5.032410 6.369634 6.368627 4.022807 2.635960 2.153803 4.439586 1.090571 6.945628 7.519381 7.962783 8.915094 9.286595 9.724928 4.844356 6.598857 6.935083 6.933504 6.597108 2.416425 1.776503 0.000000 4.717707 2.719944 4.878645 5.678694 6.984462 6.792020 4.404120 3.242595 2.138803 3.988892 1.093919 6.258154 7.072388 7.073078 8.438451 8.436384 9.058028 5.768669 7.056917 7.748076 7.452262 6.735110 3.520040 1.762362 1.776447 0.000000 3.207328 2.334770 1.011447 5.603210 6.067306 6.067775 4.282466 4.504911 3.671266 1.999179 4.609502 2.045464 3.348419 2.475701 4.467100 3.863082 4.689213 6.441822 5.477316 7.077101 7.077750 5.478075 5.564076 4.647124 5.617416 4.648918 0.000000 2.269129 4.240503 2.751724 3.764165 3.401897 3.402283 3.402968 4.634499 4.934517 2.893313 6.412855 2.153051 1.078098 3.399492 2.153572 3.872343 3.407292 4.847076 2.679874 4.385096 4.385583 2.680647 5.553864 6.789588 7.022280 6.788874 3.739371 0.000000 4.845817 4.544545 2.578436 7.238035 7.362628 7.364305 6.114531 6.593495 5.874333 3.942984 6.810336 2.157804 3.402466 1.085368 3.859611 2.147895 3.401592 8.200964 6.589906 8.364610 8.367077 6.592960 7.671444 6.775443 7.830844 6.778247 2.216627 4.296121 0.000000 4.732252 6.545501 4.622047 5.912403 5.132691 5.134110 5.821402 7.091831 7.364656 5.207324 8.822471 3.397230 2.139385 3.858930 1.084734 3.389230 2.150897 6.969926 4.352765 5.878957 5.881039 4.355586 7.983711 9.138957 9.474289 9.138738 5.430789 2.463184 4.944296 0.000000 6.384540 6.749257 4.526525 8.555512 8.306785 8.308978 7.728014 8.503672 8.026546 5.859404 9.116901 3.408359 3.878596 2.139500 3.390216 1.084411 2.157553 9.610124 7.431086 9.236733 9.240043 7.435144 9.579189 9.130023 10.089123 9.132402 4.525170 4.956695 2.461012 4.293528 0.000000 6.363916 7.553359 5.302135 8.048405 7.435135 7.437258 7.636004 8.726367 8.645827 6.358872 9.970079 3.902983 3.413996 3.402549 2.157623 2.160107 1.083701 9.130204 6.569765 8.235294 8.238518 6.573785 9.730180 10.136025 10.798419 10.137137 5.750495 4.302110 4.297710 2.487206 2.494100 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7679,.3346,-.0004;1.4004,-1.9749,.0005;-.8105,-1.4008,.0009;2.3935,2.1288,-.0015;1.5046,3.1139,-.7472;1.5069,3.1137,.7475;2.0648,.6874,-.0009;3.0741,-.2755,-.0007;2.6913,-1.6175,0;.4969,-.9725,.0003;3.7051,-2.7228,.0004;-2.0299,-.7079,.0004;-2.1622,.69,.0018;-3.1958,-1.4981,-.0013;-3.4337,1.2659,.0015;-4.4537,-.909,-.0015;-4.5857,.4822,-.0002;3.4551,2.3436,-.0029;.6392,2.6989,-1.2493;2.0052,3.9215,-1.2679;2.009,3.921,1.267;.6429,2.6983,1.252;4.1183,.0076,-.0011;3.5694,-3.3582,-.8796;4.7232,-2.3319,-.0013;3.5715,-3.3555,.8827;-.8937,-2.4088,.0008;-1.2806,1.3105,.003;-3.1037,-2.5796,-.0024;-3.5148,2.3476,.0025;-5.3349,-1.5411,-.0028;-5.5669,.9422,-.0004; 0.7184760 0.3082935 0.2197338 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= 464 RedAO= T EigKep= 1.22D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.68D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -706.997085799196 -706.997085799 1 7.038023123528e+02 -3.870012519690e+03 1.345678698036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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 3.9489 313.97 0.0498 0.000 60 61 0.70085 -706.851965143 2 Singlet-A 4.4766 276.96 0.7092 0.000 60 62 0.68796 60 63 -0.11161 3 Singlet-A 4.5938 269.90 0.0049 0.000 59 61 0.70208 4 Singlet-A 4.6131 268.77 0.0790 0.000 58 62 -0.19875 60 62 0.11845 60 63 0.65996 5 Singlet-A 5.1562 240.46 0.0002 0.000 59 62 0.49442 59 66 -0.11586 60 64 0.47296 6 Singlet-A 5.1591 240.32 0.0000 0.000 59 62 -0.47273 59 66 0.11084 60 64 0.49477 7 Singlet-A 5.3881 230.11 0.2602 0.000 56 62 -0.13550 57 61 0.60707 58 61 0.29722 8 Singlet-A 5.4094 229.20 0.0403 0.000 57 61 -0.29231 58 61 0.63795 9 Singlet-A 5.5200 224.61 0.0000 0.000 60 65 0.69277 10 Singlet-A 5.6340 220.06 0.0019 0.000 57 62 0.13779 57 63 0.12671 58 62 0.28885 58 63 0.16420 60 63 0.10272 60 66 0.56660 PT8849S 2023-01-11T14:33:03.000 -14.34872 -14.30919 -14.30684 -10.28062 -10.22993 -10.22844 -10.22607 -10.18359 -10.17570 -10.17463 -10.17402 -10.17362 -10.17333 -10.16845 -10.16837 -10.16825 -10.16266 -1.01100 -0.93934 -0.90143 -0.85836 -0.85092 -0.79453 -0.75000 -0.74102 -0.72874 -0.66590 -0.65169 -0.61817 -0.60096 -0.59371 -0.58076 -0.53936 -0.52889 -0.51448 -0.48991 -0.48284 -0.47016 -0.45715 -0.45164 -0.44194 -0.43350 -0.42137 -0.41739 -0.39862 -0.39017 -0.38962 -0.37334 -0.36750 -0.36604 -0.35031 -0.34665 -0.32033 -0.31307 -0.30781 -0.28581 -0.26328 -0.26011 -0.25809 -0.21187 -0.04224 -0.02737 -0.01609 0.00465 0.01374 0.01554 0.01874 0.02834 0.02851 0.03038 0.03783 0.04966 0.05136 0.05260 0.05762 0.06113 0.06626 0.07547 0.07868 0.08001 0.08208 0.08512 0.09281 0.09739 0.10412 0.10551 0.10911 0.11078 0.11851 0.12263 0.12825 0.13249 0.13551 0.13572 0.13958 0.14625 0.14739 0.15162 0.15698 0.16052 0.16224 0.16549 0.17046 0.17556 0.17604 0.18351 0.18724 0.18754 0.19790 0.19948 0.19949 0.20157 0.20415 0.20451 0.20864 0.21413 0.21866 0.22434 0.22552 0.22870 0.23183 0.23232 0.23814 0.24184 0.24607 0.24715 0.24792 0.25016 0.26308 0.26572 0.26911 0.26971 0.27475 0.28024 0.28456 0.28567 0.28739 0.28812 0.29150 0.29802 0.30183 0.30436 0.31065 0.31380 0.32046 0.32490 0.33495 0.33614 0.33905 0.34109 0.35465 0.35655 0.35903 0.37189 0.37583 0.38113 0.39268 0.39754 0.41762 0.42920 0.42992 0.44548 0.45214 0.47022 0.48202 0.49474 0.49966 0.49975 0.50173 0.51530 0.52573 0.53467 0.53914 0.54111 0.54951 0.55928 0.56866 0.57659 0.58562 0.58788 0.59300 0.59705 0.59921 0.61325 0.62008 0.62731 0.63037 0.63414 0.64000 0.64850 0.64934 0.66198 0.66649 0.67422 0.68485 0.68911 0.69047 0.69899 0.70767 0.70890 0.71363 0.71932 0.72236 0.72471 0.73190 0.73764 0.74791 0.75434 0.76025 0.76463 0.77718 0.80394 0.81226 0.81959 0.82564 0.83349 0.83997 0.85252 0.86035 0.86868 0.87494 0.88334 0.89668 0.89878 0.91727 0.91879 0.92492 0.92938 0.94715 0.95644 0.96706 0.97343 0.98115 0.98201 0.99804 1.01457 1.01727 1.02145 1.03353 1.04229 1.06678 1.07480 1.08483 1.08954 1.09364 1.10928 1.11707 1.13468 1.15762 1.15786 1.16404 1.17253 1.19829 1.20213 1.21994 1.22411 1.25547 1.27773 1.32753 1.33395 1.37500 1.38766 1.39145 1.39373 1.40651 1.43476 1.44202 1.46415 1.48568 1.50324 1.51749 1.52112 1.52720 1.54079 1.54278 1.55964 1.56227 1.56795 1.56863 1.56866 1.57397 1.58325 1.59021 1.60414 1.62178 1.63161 1.64154 1.65799 1.66936 1.67144 1.67657 1.69103 1.71054 1.72058 1.72087 1.73666 1.74694 1.75054 1.77504 1.77882 1.78823 1.78889 1.80209 1.82018 1.83360 1.83652 1.84352 1.85463 1.87328 1.89690 1.89735 1.92738 1.93171 1.93544 1.94378 1.95883 1.96721 1.96784 1.98020 1.98462 1.99566 2.01777 2.03344 2.04240 2.05158 2.07051 2.07837 2.07981 2.10309 2.11862 2.15924 2.17560 2.17977 2.18040 2.20811 2.21315 2.24456 2.25959 2.26636 2.28408 2.28698 2.30874 2.31878 2.34711 2.35877 2.37426 2.40089 2.41302 2.43092 2.43250 2.44952 2.45564 2.46118 2.47394 2.49854 2.51994 2.54135 2.56251 2.57781 2.60139 2.60864 2.61031 2.62384 2.63305 2.64967 2.66428 2.66525 2.68638 2.68723 2.70520 2.72643 2.73363 2.73725 2.74537 2.74746 2.76177 2.76885 2.78640 2.78823 2.79578 2.80141 2.80683 2.81618 2.83903 2.84514 2.85506 2.86834 2.88463 2.89217 2.90340 2.91242 2.92777 2.94483 2.95453 2.95860 2.96686 2.99481 3.00506 3.02764 3.05864 3.06073 3.08194 3.10195 3.13142 3.20000 3.23006 3.28191 3.29375 3.35254 3.37653 3.40915 3.44797 3.48824 3.52471 3.53515 3.54006 3.56083 3.57790 3.62766 3.65028 3.70965 3.76667 3.80038 3.83508 3.87080 3.90047 3.90667 3.94374 3.94858 3.97290 3.98172 4.01347 4.06000 4.16346 4.19597 4.22274 4.33201 4.39145 4.44252 4.56128 4.56587 4.79624 4.85431 4.94790 5.33622 5.35683 23.64404 23.76476 23.87034 23.89794 23.91459 23.94334 23.95826 23.97036 24.01057 24.06287 24.06994 24.10426 24.12570 24.19751 35.61539 35.72000 35.73352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.174503 -0.126987 -0.239257 -0.618749 -0.283441 -0.283807 1.102645 -0.958969 0.485111 -0.199748 -0.433880 -0.523205 0.820840 -0.167819 -0.813943 -0.444202 0.061609 0.184079 0.177162 0.179918 0.179934 0.177222 0.163101 0.176544 0.169019 0.176675 0.372570 0.198366 0.157090 0.162084 0.164730 0.159811 -0.00000 2.7622 0.4198 -0.0007 2.7939 -81.6899 -89.7390 -106.3875 5.3503 0.0037 0.0090 10.9156 2.8664 -13.7820 5.3503 0.0037 0.0090 37.9091 7.9759 0.0146 5.7318 -9.6115 -0.0618 14.7120 0.5589 -0.0196 -0.0434 -4051.8422 -1933.7799 -193.9106 -3.6833 0.1731 80.2441 0.0221 0.0313 -0.0143 -939.0704 -877.6776 -365.2469 0.0805 0.0100 -3.9240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Electronicspectrum cyprodinil CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-706.9970858 RMSD=4.277e-09 PG=C01 [X(C14H15N3)] 0 -0.781476784 -0.3568034841 -0.000354793 0 -1.4264445712 1.9492180735 0.0034156241 0 0.7875783487 1.3870332201 0.0036635358 0 -2.3973547808 -2.1598473573 -0.0041909506 0 -1.5029581607 -3.1391633318 -0.7510006216 0 -1.5055597694 -3.1408483501 0.7437133092 0 -2.0764616741 -0.7166858011 -0.0016352896 0 -3.0908938464 0.2407528286 -0.000437634 0 -2.7153755642 1.58486994 0.0021136538 0 -0.5174840865 0.9516499645 0.0021459759 0 -3.7351480753 2.6846085313 0.0036538891 0 2.0106933823 0.7008112433 0.0025651269 0 2.1505729314 -0.6964205722 0.0021644346 0 3.1722975673 1.4972996648 0.0022301037 0 3.425133198 -1.2653982211 0.0014215618 0 4.4333929305 0.9149677608 0.0015456341 0 4.572850225 -0.475503134 0.001128053 0 -3.4577458352 -2.3803246115 -0.0062115965 0 -0.6396468003 -2.7187786972 -1.2523346057 0 -1.9990427887 -3.9486888463 -1.2728377017 0 -2.0034274811 -3.9515057401 1.2620795289 0 -0.6440403448 -2.7214747193 1.2489755903 0 -4.133549438 -0.047996574 -0.0014823019 0 -3.6026686585 3.3218866757 -0.8755219345 0 -4.7511121648 2.2881797687 0.0011145932 0 -3.6052390236 3.3168910441 0.8868306831 0 0.8652778635 2.3954910615 0.004820434 0 1.2722965751 -1.3216620245 0.002361075 0 3.0743575009 2.5782394374 0.0025108016 0 3.5120944448 -2.3466408853 0.0011086845 0 5.311102557 1.5518143984 0.0013221963 0 5.5565566025 -0.930177958 0.0005742895 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] 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 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7815,-.3568,-.0004;-1.4264,1.9492,.0034;.7876,1.387,.0037;-2.3974,-2.1598,-.0042;-1.503,-3.1392,-.751;-1.5056,-3.1408,.7437;-2.0765,-.7167,-.0016;-3.0909,.2408,-.0004;-2.7154,1.5849,.0021;-.5175,.9516,.0021;-3.7351,2.6846,.0037;2.0107,.7008,.0026;2.1506,-.6964,.0022;3.1723,1.4973,.0022;3.4251,-1.2654,.0014;4.4334,.915,.0015;4.5728,-.4755,.0011;-3.4577,-2.3803,-.0062;-.6396,-2.7188,-1.2523;-1.999,-3.9487,-1.2728;-2.0034,-3.9515,1.2621;-.644,-2.7215,1.249;-4.1335,-.048,-.0015;-3.6027,3.3219,-.8755;-4.7511,2.2882,.0011;-3.6052,3.3169,.8868;.8653,2.3955,.0048;1.2723,-1.3217,.0024;3.0744,2.5782,.0025;3.5121,-2.3466,.0011;5.3111,1.5518,.0013;5.5566,-.9302,.0006; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/water/CONF2/opt-b #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 cyprodinil 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 900 A 798 A 798 1151 900 60 60 1113.5541473748 32 32 32 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 -0.0257310947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.394521 0.000000 2.345830 2.284283 0.000000 2.421166 4.222220 4.766993 0.000000 2.970780 5.144572 5.128599 1.522081 0.000000 2.971336 5.144227 5.129120 1.522177 1.494717 0.000000 1.344062 2.744010 3.553644 1.478409 2.599779 2.599623 0.000000 2.385473 2.385217 4.044320 2.498778 3.809031 3.808185 1.394906 0.000000 2.740450 1.339438 3.508536 3.758202 4.934939 4.934170 2.388595 1.395590 0.000000 1.334822 1.349575 1.375772 3.635295 4.274710 4.274899 2.283368 2.669798 2.287290 0.000000 4.239620 2.422996 4.705184 5.025784 6.282396 6.281298 3.784187 2.527353 1.499788 3.654656 0.000000 2.985761 3.656834 1.402466 5.254931 5.259184 5.260388 4.325986 5.122290 4.808044 2.540591 6.078663 0.000000 2.951654 4.449096 2.489686 4.777584 4.458984 4.460093 4.227085 5.324592 5.374174 3.136027 6.787715 1.404216 0.000000 4.366925 4.620894 2.387268 6.663017 6.627380 6.629070 5.696597 6.387995 5.888324 3.729909 7.008745 1.408445 2.419985 0.000000 4.303617 5.819929 3.740601 5.890793 5.325713 5.327292 5.528891 6.687832 6.769777 4.523222 8.177542 2.422111 1.395794 2.774243 0.000000 5.367706 5.950409 3.676250 7.490903 7.227902 7.229911 6.711223 7.554433 7.180088 4.951013 8.358032 2.432147 2.794251 1.389055 2.402204 0.000000 5.355643 6.470766 4.218688 7.170830 6.676543 6.678515 6.653685 7.697142 7.573861 5.286612 8.888709 2.819285 2.432331 2.419401 1.393265 1.397447 0.000000 3.355158 4.782386 5.675902 1.083071 2.225251 2.225267 2.162328 2.646632 4.034099 4.443789 5.072534 6.276727 5.855668 7.680724 6.972599 8.551554 8.253416 0.000000 2.677031 4.897566 4.524621 2.227062 1.083220 2.216338 2.763523 4.041619 4.940008 3.880811 6.352655 4.504739 3.667291 5.820667 4.495181 6.364909 5.811504 3.099848 0.000000 4.000415 6.061518 6.153425 2.228917 1.083395 2.227692 3.473873 4.512490 5.723540 5.275786 6.974534 6.270765 5.424223 7.617568 6.184292 8.164278 7.541604 2.488357 1.833319 0.000000 4.001098 6.060997 6.154131 2.229049 2.227748 1.083393 3.473668 4.511271 5.722398 5.276021 6.972840 6.272447 5.425743 7.620028 6.186574 8.167262 7.544536 2.488416 3.114770 2.534923 0.000000 2.677944 4.896830 4.525502 2.227097 2.216328 1.083227 2.763157 4.040163 4.938593 3.881037 6.350709 4.507016 3.669502 5.823819 4.498302 6.368683 5.815278 3.099809 2.501316 3.114744 1.833325 0.000000 3.366267 3.364121 5.126094 2.733915 4.127602 4.126424 2.163043 1.081900 2.162749 3.751698 2.761500 6.189705 6.317488 7.467487 7.656093 8.620894 8.716890 2.428268 4.572206 4.624701 4.622920 4.570318 0.000000 4.717818 2.718952 4.877591 5.679913 6.794811 6.984750 4.404890 3.243620 2.138869 3.988319 1.093903 6.257069 7.072264 7.071049 8.438140 8.434500 9.056920 5.769915 6.738778 7.455920 7.747848 7.056145 3.521632 0.000000 4.770109 3.341903 5.611521 5.032410 6.369634 6.368627 4.022807 2.635960 2.153803 4.439586 1.090571 6.945628 7.519381 7.962783 8.915094 9.286595 9.724928 4.844356 6.598857 6.935083 6.933504 6.597108 2.416425 1.776503 0.000000 4.717707 2.719944 4.878645 5.678694 6.984462 6.792020 4.404120 3.242595 2.138803 3.988892 1.093919 6.258154 7.072388 7.073078 8.438451 8.436384 9.058028 5.768669 7.056917 7.748076 7.452262 6.735110 3.520040 1.762362 1.776447 0.000000 3.207328 2.334770 1.011447 5.603210 6.067306 6.067775 4.282466 4.504911 3.671266 1.999179 4.609502 2.045464 3.348419 2.475701 4.467100 3.863082 4.689213 6.441822 5.477316 7.077101 7.077750 5.478075 5.564076 4.647124 5.617416 4.648918 0.000000 2.269129 4.240503 2.751724 3.764165 3.401897 3.402283 3.402968 4.634499 4.934517 2.893313 6.412855 2.153051 1.078098 3.399492 2.153572 3.872343 3.407292 4.847076 2.679874 4.385096 4.385583 2.680647 5.553864 6.789588 7.022280 6.788874 3.739371 0.000000 4.845817 4.544545 2.578436 7.238035 7.362628 7.364305 6.114531 6.593495 5.874333 3.942984 6.810336 2.157804 3.402466 1.085368 3.859611 2.147895 3.401592 8.200964 6.589906 8.364610 8.367077 6.592960 7.671444 6.775443 7.830844 6.778247 2.216627 4.296121 0.000000 4.732252 6.545501 4.622047 5.912403 5.132691 5.134110 5.821402 7.091831 7.364656 5.207324 8.822471 3.397230 2.139385 3.858930 1.084734 3.389230 2.150897 6.969926 4.352765 5.878957 5.881039 4.355586 7.983711 9.138957 9.474289 9.138738 5.430789 2.463184 4.944296 0.000000 6.384540 6.749257 4.526525 8.555512 8.306785 8.308978 7.728014 8.503672 8.026546 5.859404 9.116901 3.408359 3.878596 2.139500 3.390216 1.084411 2.157553 9.610124 7.431086 9.236733 9.240043 7.435144 9.579189 9.130023 10.089123 9.132402 4.525170 4.956695 2.461012 4.293528 0.000000 6.363916 7.553359 5.302135 8.048405 7.435135 7.437258 7.636004 8.726367 8.645827 6.358872 9.970079 3.902983 3.413996 3.402549 2.157623 2.160107 1.083701 9.130204 6.569765 8.235294 8.238518 6.573785 9.730180 10.136025 10.798419 10.137137 5.750495 4.302110 4.297710 2.487206 2.494100 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7679,.3346,-.0004;1.4004,-1.9749,.0005;-.8105,-1.4008,.0009;2.3935,2.1288,-.0015;1.5046,3.1139,-.7472;1.5069,3.1137,.7475;2.0648,.6874,-.0009;3.0741,-.2755,-.0007;2.6913,-1.6175,0;.4969,-.9725,.0003;3.7051,-2.7228,.0004;-2.0299,-.7079,.0004;-2.1622,.69,.0018;-3.1958,-1.4981,-.0013;-3.4337,1.2659,.0015;-4.4537,-.909,-.0015;-4.5857,.4822,-.0002;3.4551,2.3436,-.0029;.6392,2.6989,-1.2493;2.0052,3.9215,-1.2679;2.009,3.921,1.267;.6429,2.6983,1.252;4.1183,.0076,-.0011;3.5694,-3.3582,-.8796;4.7232,-2.3319,-.0013;3.5715,-3.3555,.8827;-.8937,-2.4088,.0008;-1.2806,1.3105,.003;-3.1037,-2.5796,-.0024;-3.5148,2.3476,.0025;-5.3349,-1.5411,-.0028;-5.5669,.9422,-.0004; 0.7184760 0.3082935 0.2197338 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= 798 RedAO= T EigKep= 1.20D-06 NBF= 798 NBsUse= 796 1.00D-06 EigRej= 7.80D-07 NBFU= 796 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= 889 889 889 889 889 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -707.001640431058 -707.046296331909 -0.044655900851 -707.046343723044 -0.000047391135 -707.046473686394 -0.000129963350 -707.046476514888 -0.000002828494 -707.046477438662 -0.000000923774 -707.046477457154 -0.000000018492 -707.046477466707 -0.000000009554 -707.046477466990 -0.000000000282 -707.046477467001 -0.000000000012 -707.046477467 10 7.035929487861e+02 -3.870053823713e+03 1.345879973959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322985280 LenY= 11322174380 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.73333 0.73358 0.73628 0.74038 0.75106 0.75758 0.76378 0.76780 0.76966 0.77576 0.78715 0.79462 0.79699 0.80021 0.80067 0.81325 0.82557 0.83381 0.83762 0.84698 0.84959 0.85901 0.87244 0.87577 0.89362 0.89750 0.90535 0.90551 0.92057 0.92271 0.93439 0.94574 0.95130 0.96382 0.96473 0.97000 0.97014 0.98481 0.98832 0.98851 1.00901 1.01473 1.01678 1.02381 1.03657 1.04410 1.05279 1.06257 1.06282 1.08225 1.08720 1.09352 1.09824 1.10857 1.11141 1.12323 1.12410 1.13467 1.13934 1.14903 1.14997 1.15723 1.15989 1.16074 1.16604 1.17744 1.18642 1.18712 1.19376 1.19950 1.20361 1.20641 1.21532 1.21922 1.22112 1.23408 1.23847 1.25193 1.25309 1.25950 1.26507 1.27249 1.27333 1.27706 1.28597 1.29241 1.29403 1.29561 1.29843 1.30072 1.30552 1.32184 1.32980 1.33163 1.33562 1.34043 1.34466 1.34778 1.36356 1.36999 1.37936 1.38403 1.38498 1.39139 1.39166 1.39855 1.40588 1.42074 1.42771 1.43211 1.43521 1.44692 1.44992 1.45269 1.46942 1.46971 1.48611 1.48643 1.49971 1.50233 1.50729 1.50998 1.51676 1.51733 1.52247 1.53406 1.54591 1.55451 1.55851 1.56088 1.58145 1.58382 1.59382 1.60708 1.61905 1.62532 1.62878 1.63796 1.64755 1.65518 1.66520 1.68680 1.69996 1.70017 1.70824 1.73555 1.73946 1.74818 1.75217 1.78884 1.80365 1.80721 1.81062 1.82526 1.83097 1.85251 1.85805 1.86541 1.87019 1.90900 1.91143 1.91873 1.92608 1.93587 1.95243 1.95260 1.97174 1.99443 2.00217 2.00447 2.01133 2.02025 2.02323 2.02839 2.03643 2.05526 2.05595 2.08190 2.09113 2.10280 2.10751 2.12966 2.15068 2.15676 2.16124 2.17121 2.18272 2.20503 2.21663 2.22568 2.23402 2.24639 2.24981 2.27921 2.28386 2.29670 2.30690 2.31680 2.36120 2.36962 2.39245 2.39588 2.40121 2.40526 2.42981 2.46374 2.47192 2.49255 2.50241 2.51082 2.51383 2.54106 2.57283 2.58141 2.58654 2.61775 2.62115 2.63707 2.63752 2.66262 2.67152 2.71333 2.73659 2.74276 2.75707 2.76238 2.76901 2.79010 2.79422 2.80038 2.80490 2.81472 2.81840 2.82724 2.83404 2.84021 2.84729 2.85130 2.86406 2.87023 2.88874 2.89564 2.89655 2.89712 2.90008 2.90387 2.91612 2.91775 2.92500 2.93198 2.93974 2.94796 2.96156 2.97440 2.98121 2.99377 3.00337 3.00726 3.01152 3.03345 3.04497 3.05523 3.05621 3.06008 3.06346 3.07077 3.09030 3.09215 3.12118 3.12197 3.14766 3.16520 3.16929 3.18399 3.19541 3.19862 3.22434 3.22800 3.24393 3.24445 3.25950 3.26539 3.27183 3.28497 3.28861 3.29072 3.31177 3.31741 3.32410 3.34660 3.34808 3.36120 3.37748 3.39134 3.39316 3.40241 3.41239 3.42742 3.42869 3.43220 3.44423 3.45782 3.46461 3.46905 3.49487 3.50727 3.51086 3.51543 3.52992 3.53154 3.54798 3.55445 3.59364 3.59448 3.60759 3.62684 3.63565 3.64138 3.65731 3.65993 3.66388 3.68119 3.70048 3.70819 3.72830 3.73037 3.75780 3.76082 3.77604 3.78790 3.79453 3.80893 3.82066 3.82619 3.85445 3.88328 3.88407 3.90197 3.93683 3.94051 3.95521 3.96987 3.97367 3.97857 3.99743 4.00191 4.02714 4.05585 4.06042 4.06226 4.06663 4.09022 4.12503 4.13411 4.15579 4.15724 4.16460 4.17022 4.19547 4.19653 4.20510 4.20588 4.24173 4.26160 4.26591 4.27739 4.28663 4.29597 4.31557 4.31608 4.32413 4.33186 4.33342 4.33761 4.34930 4.35973 4.37077 4.37204 4.38227 4.39450 4.40876 4.41558 4.42537 4.45546 4.45756 4.46555 4.47797 4.48240 4.49487 4.50302 4.50377 4.50712 4.53932 4.55313 4.56105 4.56439 4.57125 4.58180 4.59160 4.59559 4.61207 4.62480 4.63408 4.64994 4.65536 4.69411 4.72664 4.72913 4.75416 4.77953 4.78644 4.80357 4.80818 4.83340 4.86823 4.88340 4.90168 4.92194 4.92456 4.95574 5.00063 5.02934 5.03715 5.08048 5.19154 5.20775 5.21886 5.26581 5.29500 5.30039 5.34172 5.34657 5.38375 5.41697 5.44546 5.54592 5.61358 5.68850 5.69725 5.74905 5.77013 5.77657 5.78553 5.78600 5.85787 5.90681 5.92942 5.95726 5.98601 6.00929 6.02671 6.06821 6.17488 6.21795 6.25273 6.38016 6.66005 6.75988 7.02650 7.08334 7.09184 7.11324 7.13502 7.14297 7.15979 7.16587 7.20143 7.23117 7.23563 7.24640 7.30710 7.31708 7.32693 7.33257 7.34382 7.36128 7.37404 7.38683 7.39845 7.41739 7.42135 7.43154 7.44639 7.45104 7.48983 7.50019 7.51698 7.52619 7.55447 7.58164 7.61299 7.61427 7.62652 7.65422 7.66155 7.71631 7.72650 7.78768 7.85927 7.86460 7.86723 7.90527 7.91842 7.92964 7.93671 7.96527 7.97753 7.99376 8.01353 8.02136 8.06425 8.06742 8.08434 8.15919 8.22675 8.27603 8.29937 8.33770 8.35793 8.39488 8.42446 8.45206 8.48299 8.50835 8.61221 8.65847 8.76257 8.94865 9.38136 10.34421 10.39416 10.44484 10.52342 10.59313 10.64625 10.72968 10.74350 10.84206 11.01139 11.16652 11.26199 11.41692 11.54873 11.72172 24.02346 24.37953 24.43251 24.57128 24.69694 24.73848 24.93526 24.99252 25.18544 25.21193 25.35663 25.41478 25.58044 25.78927 36.16534 36.31142 36.38008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -1.036381 -1.116954 -0.887255 0.082807 -0.386197 -0.385413 0.454252 -0.393329 0.565243 1.366882 -0.279829 0.315457 -0.088825 -0.511412 0.095112 -0.044345 -0.389951 0.139097 0.186245 0.164275 0.164270 0.186143 0.138803 0.169899 0.148380 0.169979 0.288209 0.276993 0.146873 0.150551 0.153365 0.157054 -0.00000 2.7409 0.3922 -0.0008 2.7689 -82.1794 -89.7114 -106.0011 5.3277 0.0036 0.0087 10.4513 2.9193 -13.3705 5.3277 0.0036 0.0087 39.0522 7.5282 0.0142 5.8373 -9.8297 -0.0609 14.5502 0.3512 -0.0192 -0.0422 -4067.4070 -1934.4705 -193.3286 -3.3721 0.1702 78.5277 0.0219 0.0302 -0.0147 -942.1444 -874.5506 -364.8981 0.0798 0.0088 -3.7192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-11T00:00:00.000 0 Single Point cyprodinil CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0464775 RMSD=8.436e-09 Dipole=-1.0775224,-0.160113,-0.0007885 Quadrupole=7.7272475,2.2133913,-9.9406387,3.9910649,0.0071436,0.0103983 PG=C01 [X(C14H15N3)] 0 -0.781476784 -0.3568034841 -0.000354793 0 -1.4264445712 1.9492180735 0.0034156241 0 0.7875783487 1.3870332201 0.0036635358 0 -2.3973547808 -2.1598473573 -0.0041909506 0 -1.5029581607 -3.1391633318 -0.7510006216 0 -1.5055597694 -3.1408483501 0.7437133092 0 -2.0764616741 -0.7166858011 -0.0016352896 0 -3.0908938464 0.2407528286 -0.000437634 0 -2.7153755642 1.58486994 0.0021136538 0 -0.5174840865 0.9516499645 0.0021459759 0 -3.7351480753 2.6846085313 0.0036538891 0 2.0106933823 0.7008112433 0.0025651269 0 2.1505729314 -0.6964205722 0.0021644346 0 3.1722975673 1.4972996648 0.0022301037 0 3.425133198 -1.2653982211 0.0014215618 0 4.4333929305 0.9149677608 0.0015456341 0 4.572850225 -0.475503134 0.001128053 0 -3.4577458352 -2.3803246115 -0.0062115965 0 -0.6396468003 -2.7187786972 -1.2523346057 0 -1.9990427887 -3.9486888463 -1.2728377017 0 -2.0034274811 -3.9515057401 1.2620795289 0 -0.6440403448 -2.7214747193 1.2489755903 0 -4.133549438 -0.047996574 -0.0014823019 0 -3.6026686585 3.3218866757 -0.8755219345 0 -4.7511121648 2.2881797687 0.0011145932 0 -3.6052390236 3.3168910441 0.8868306831 0 0.8652778635 2.3954910615 0.004820434 0 1.2722965751 -1.3216620245 0.002361075 0 3.0743575009 2.5782394374 0.0025108016 0 3.5120944448 -2.3466408853 0.0011086845 0 5.311102557 1.5518143984 0.0013221963 0 5.5565566025 -0.930177958 0.0005742895