Gaussian 16 GINC-BELVIS25 APULGAR Optimization desmedipham CONF19 water EM64L-G16RevC.01 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1247,.1858,.9449;-5.4951,-1.2352,-.1429;2.1485,.6062,-1.0237;-5.2487,.9745,-.476;-3.4708,-.3892,.0072;3.2764,-.2321,.7884;-2.401,.5028,.0714;-.0541,.7691,.5175;-1.1606,-.0473,.4063;-2.4931,1.8729,-.1709;-.1276,2.134,.2919;-1.3581,2.6636,-.0562;4.5799,-.4079,.3087;5.454,-1.1149,1.1364;5.0462,.0905,-.9067;2.1986,.2242,.1201;-4.7804,-.1156,-.2262;6.7682,-1.3248,.757;6.3666,-.1324,-1.2755;7.2353,-.8367,-.4562;-6.9119,-1.1304,-.3615;-7.5081,-2.5004,-.1658;-1.0651,-1.1096,.5971;-3.4281,2.3351,-.4378;.7404,2.7702,.3986;-1.4438,3.726,-.24;-3.249,-1.3536,.2087;3.1167,-.5392,1.7372;5.1008,-1.5032,2.0843;4.4056,.6513,-1.5674;7.4273,-1.8749,1.4153;6.7149,.2604,-2.2217;8.2616,-1.0002,-.7556;-7.1017,-.7652,-1.3724;-7.3425,-.4186,.3447;-8.5832,-2.4429,-.3332;-7.349,-2.8689,.8475;-7.1003,-3.2249,-.8705; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134044/Gau-20578.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134044/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desme #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 desmedipham CONF19 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 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3829 1.3546 1.3309 1.4374 1.207 1.2124 1.3944 1.358 1.0099 1.4001 1.3478 1.0099 1.3976 1.3944 1.3795 1.3854 1.0835 1.388 1.0766 1.3841 1.0815 1.0816 1.3961 1.394 1.3838 1.0835 1.3889 1.0777 1.3886 1.0819 1.3863 1.0821 1.0815 1.5069 1.0914 1.0913 1.0896 1.0899 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 118.3984 117.289 128.2333 115.6689 116.0103 128.1073 115.5259 116.2531 116.1177 124.741 119.1412 117.3238 120.7382 121.8238 119.8876 120.4116 119.6914 119.4286 121.4874 119.082 117.7183 121.3956 120.879 121.99 118.7319 119.2772 116.3201 124.4273 119.2431 120.5885 119.7373 119.6741 119.4837 121.4444 119.0711 123.5817 108.811 127.6061 124.1779 109.7319 126.0901 120.3787 119.266 120.3553 121.3529 118.6764 119.9701 118.9516 120.5296 120.5185 107.6947 109.6746 109.7606 110.8373 110.6584 108.2117 108.8147 111.7402 111.8586 107.747 107.7505 108.7682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 119.5308 -64.2844 -8.4892 171.8873 -0.1814 179.9057 -177.8827 61.4133 -57.3454 176.3763 -3.5673 -0.0555 -179.9991 -177.0012 3.0881 -0.5797 179.5095 -169.0792 12.0476 6.8654 -172.0078 177.5811 -2.0229 1.6616 -177.9424 -178.7269 0.1576 1.22 -179.8955 179.0289 -0.4588 -0.9132 179.5992 175.451 -3.4416 -0.6896 -179.5822 -176.1676 2.8665 -0.157 178.877 0.0665 -179.5792 179.5666 -0.0791 0.4714 -179.8847 -178.5679 1.076 -179.1426 0.8733 -0.2078 179.8081 179.2656 -0.4016 0.4231 -179.2441 -0.1518 179.9522 179.8323 -0.0636 -0.289 -179.9979 179.3862 -0.3228 0.2891 -179.9398 -179.8161 -0.045 -0.0687 -179.8397 179.6366 -0.1345 -179.6759 61.4725 -60.7477 -59.7051 -178.5567 59.2231 60.3534 -58.4982 179.2816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 602 A 580 A 920 602 1612.8025502334 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.46D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 Berny optimization. local minimum Step number 21 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00230 0.00584 0.00660 0.00733 0.01519 0.01826 0.02036 0.02053 0.02106 0.02152 0.02170 0.02195 0.02205 0.02207 0.02238 0.02242 0.02254 0.02255 0.02257 0.02268 0.02271 0.02278 0.02288 0.02311 0.02327 0.02472 0.02583 0.02673 0.05317 0.05544 0.05707 0.05961 0.06685 0.07692 0.11232 0.13560 0.15291 0.15689 0.15966 0.15996 0.15998 0.16000 0.16001 0.16003 0.16013 0.16018 0.16028 0.16043 0.16094 0.16205 0.20877 0.21967 0.22001 0.22039 0.22249 0.23066 0.23216 0.23301 0.23709 0.24332 0.24426 0.24994 0.25084 0.25189 0.26101 0.27481 0.31498 0.32250 0.34509 0.34655 0.34824 0.34838 0.34963 0.35537 0.35641 0.35727 0.35740 0.35756 0.35793 0.35811 0.35889 0.35932 0.36976 0.39558 0.42709 0.42885 0.43373 0.44235 0.45981 0.46013 0.46431 0.46552 0.46764 0.47261 0.47716 0.47767 0.47873 0.48596 0.48834 0.49767 0.51443 0.55958 0.56524 0.58533 0.60896 0.94318 1.00192 -5.14313516e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65345 2.60163 2.55241 2.75688 2.30041 2.31049 2.65978 2.57643 1.91358 2.66975 2.55728 1.91384 2.65171 2.64732 2.61362 2.62521 2.04825 2.63581 2.03727 2.63033 2.04567 2.04791 2.65078 2.64549 2.62735 2.05061 2.63690 2.03848 2.63833 2.04854 2.63313 2.04896 2.04780 2.85560 2.06290 2.06287 2.06555 2.06492 2.06489 2.04675 2.03372 2.24540 2.02750 2.00947 2.24377 2.02532 2.01366 2.03205 2.16688 2.08421 2.05275 2.09213 2.13686 2.08199 2.11252 2.08868 2.08747 2.10155 2.09416 2.05459 2.09878 2.12981 2.12122 2.07606 2.08590 2.03411 2.16193 2.08713 2.09951 2.08563 2.09805 2.08448 2.10343 2.09527 2.15378 1.89911 2.23027 2.16318 1.91250 2.20750 2.10134 2.08243 2.09942 2.11460 2.07364 2.09494 2.07931 2.10145 2.10243 1.86995 1.89209 1.89234 1.95311 1.95289 1.90142 1.90399 1.93742 1.93760 1.89125 1.89111 1.90132 1.87656 -1.32147 -0.06876 3.07978 -0.00276 3.13792 -3.13501 1.03740 -1.02437 3.03069 -0.12182 -0.06521 3.06546 -3.12145 0.01920 -0.02516 3.11550 -3.07911 0.06874 0.02907 -3.10626 3.11484 -0.01942 0.00648 -3.12778 3.13702 -0.00711 0.00581 -3.13832 -3.13615 0.00538 -0.00579 3.13574 3.08300 -0.05609 -0.00061 -3.13970 -3.08686 0.05822 -0.00452 3.14056 0.00058 -3.14004 -3.14096 0.00161 0.00451 -3.13806 -3.14063 -0.00002 -3.13761 0.00460 -0.00199 3.14022 3.13817 -0.00153 0.00302 -3.13668 -0.00044 -3.14068 3.14053 0.00029 -0.00166 3.14106 3.13804 -0.00242 0.00180 -3.14041 -3.14115 -0.00019 -0.00075 3.14147 3.13969 -0.00127 -3.14035 1.05999 -1.05758 -1.06868 3.13167 1.01409 1.07097 -1.01187 -3.12944 -0.00003 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 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0.00006 0.00008 0.00003 -0.00002 -0.00003 0.00005 0.00008 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00007 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00077 0.00075 -0.00033 -0.00035 -0.00007 -0.00008 0.00023 0.00024 0.00023 -0.00010 -0.00012 -0.00030 -0.00033 -0.00024 -0.00026 -0.00004 -0.00006 -0.00017 -0.00013 -0.00083 -0.00079 -0.00030 -0.00032 0.00035 0.00033 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00004 0.00001 0.00002 -0.00000 0.00007 0.00008 0.00006 2.65343 2.60160 2.55246 2.75697 2.30041 2.31049 2.65980 2.57641 1.91358 2.66975 2.55729 1.91385 2.65171 2.64732 2.61364 2.62521 2.04825 2.63581 2.03727 2.63033 2.04567 2.04791 2.65078 2.64550 2.62736 2.05062 2.63690 2.03848 2.63833 2.04854 2.63313 2.04896 2.04780 2.85559 2.06290 2.06286 2.06555 2.06492 2.06489 2.04682 2.03369 2.24539 2.02750 2.00949 2.24378 2.02529 2.01367 2.03205 2.16687 2.08421 2.05271 2.09219 2.13684 2.08201 2.11252 2.08865 2.08747 2.10155 2.09417 2.05460 2.09880 2.12978 2.12123 2.07607 2.08589 2.03411 2.16194 2.08711 2.09951 2.08567 2.09800 2.08449 2.10344 2.09526 2.15379 1.89913 2.23025 2.16317 1.91252 2.20750 2.10135 2.08242 2.09942 2.11461 2.07363 2.09495 2.07930 2.10145 2.10244 1.86995 1.89205 1.89232 1.95312 1.95291 1.90145 1.90399 1.93743 1.93761 1.89124 1.89109 1.90133 1.87733 -1.32072 -0.06908 3.07943 -0.00284 3.13784 -3.13479 1.03764 -1.02413 3.03060 -0.12195 -0.06551 3.06513 -3.12170 0.01895 -0.02520 3.11544 -3.07928 0.06862 0.02823 -3.10705 3.11454 -0.01974 0.00683 -3.12745 3.13698 -0.00714 0.00579 -3.13833 -3.13612 0.00540 -0.00579 3.13573 3.08301 -0.05609 -0.00058 -3.13968 -3.08686 0.05821 -0.00454 3.14053 0.00058 -3.14003 -3.14094 0.00163 0.00452 -3.13806 -3.14062 -0.00001 -3.13760 0.00461 -0.00203 3.14017 3.13814 -0.00155 0.00304 -3.13665 -0.00041 -3.14065 3.14057 0.00032 -0.00166 3.14106 3.13804 -0.00242 0.00180 -3.14042 -3.14116 -0.00019 -0.00076 3.14146 3.13969 -0.00128 -3.14030 1.06006 -1.05754 -1.06867 3.13169 1.01409 1.07104 -1.01179 -3.12939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001735 0.000554 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.274193e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4041 1.3767 1.3507 1.4589 1.2173 1.2227 1.4075 1.3634 1.0126 1.4128 1.3533 1.0128 1.4032 1.4009 1.3831 1.3892 1.0839 1.3948 1.0781 1.3919 1.0825 1.0837 1.4027 1.3999 1.3903 1.0851 1.3954 1.0787 1.3961 1.084 1.3934 1.0843 1.0836 1.5111 1.0916 1.0916 1.093 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.2704 116.5234 128.652 116.1674 115.1343 128.5585 116.0424 115.3743 116.4276 124.153 119.4164 117.6137 119.8703 122.4329 119.2892 121.0383 119.6723 119.6035 120.4097 119.9868 117.7195 120.251 122.0292 121.5371 118.9495 119.5134 116.5461 123.8693 119.5836 120.2928 119.4979 120.2092 119.4318 120.5179 120.0502 123.4027 108.8111 127.7849 123.9413 109.5783 126.4804 120.398 119.3142 120.2878 121.1578 118.8108 120.0314 119.1357 120.404 120.4602 107.1401 108.4087 108.4233 111.9052 111.8926 108.9431 109.0905 111.006 111.0163 108.3609 108.3527 108.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 107.519 -75.7146 -3.9395 176.4583 -0.1583 179.7896 -179.6231 59.4389 -58.6919 173.646 -6.98 -3.736 175.6379 -178.846 1.1003 -1.4414 178.5049 -176.42 3.9387 1.6655 -177.9758 178.4673 -1.1126 0.3711 -179.2088 179.7382 -0.4071 0.3329 -179.8124 -179.6884 0.3081 -0.332 179.6645 176.6429 -3.2138 -0.0347 -179.8914 -176.864 3.3358 -0.259 179.9408 0.033 -179.9111 -179.9635 0.0924 0.2586 -179.7976 -179.945 -0.0013 -179.7716 0.2638 -0.1141 179.9214 179.8038 -0.0874 0.1728 -179.7184 -0.0252 -179.9478 179.9391 0.0165 -0.0954 179.9697 179.7964 -0.1385 0.1034 -179.9325 -179.9747 -0.0106 -0.043 179.993 179.8912 -0.0729 -179.9291 60.7331 -60.5951 -61.2309 179.4313 58.1031 61.3621 -57.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0314760723 PCM SMD-Coulomb. 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2318,.5458,-1.057;5.3621,-1.2645,.0173;-2.081,.4875,1.0639;5.2296,.975,.3783;3.3692,-.3014,-.1171;-3.3498,-.0612,-.7857;2.3221,.639,-.1364;-.0074,1.0384,-.5774;1.065,.1656,-.5419;2.4655,1.9832,.2312;.1093,2.3768,-.2242;1.3601,2.8325,.1822;-4.6056,-.4156,-.244;-5.5753,-.8662,-1.1518;-4.9192,-.3328,1.1178;-2.2318,.3352,-.1344;4.6962,-.0937,.1171;-6.8399,-1.2309,-.7036;-6.1924,-.7037,1.552;-7.1579,-1.1534,.6536;6.8035,-1.2149,.2368;7.3285,-2.6217,.0669;.9237,-.87,-.8289;3.4227,2.3626,.5504;-.7537,3.0291,-.266;1.4833,3.8707,.4675;3.1163,-1.2559,-.3413;-3.2621,-.1374,-1.7918;-5.3311,-.9286,-2.2073;-4.1864,.016,1.8285;-7.5769,-1.5778,-1.4189;-6.4243,-.6361,2.609;-8.1431,-1.4387,1.0032;6.9861,-.8307,1.2422;7.2397,-.5271,-.49;8.4099,-2.6214,.2264;7.1293,-2.9951,-.9405;6.8739,-3.3,.7929; 0.7711613 0.0810526 0.0768074 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.57D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 -1.67400202e-01 -2.00312790e+00 -1.47124993e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001077654 -0.005628059 0.012857927 -0.000693140 -0.013260580 0.002186693 0.000291382 0.005094218 -0.017546055 -0.007607861 0.015645672 -0.003442535 0.000682337 -0.003326950 0.000353604 0.000706068 -0.000562233 0.002709415 0.002892743 0.001825593 -0.000017072 -0.008157273 0.003055857 -0.002572173 0.001497017 -0.004678179 0.001592840 -0.004027815 0.003559810 -0.001343088 0.003426086 0.004254134 0.001350607 -0.000387886 0.004963736 -0.001209977 0.002592296 -0.000855712 -0.000578247 0.000200156 -0.002584192 0.004745122 -0.002342180 0.002945847 -0.004234762 0.005432813 -0.001993861 0.005636939 0.007962018 -0.001932421 0.001018652 0.002897486 -0.002550746 0.003250176 0.001771373 0.001829987 -0.004488947 0.004794447 -0.000625148 -0.001521452 -0.011237026 0.000093509 -0.001554182 -0.001943391 -0.002826026 0.000211697 0.000815550 -0.000432051 0.000075198 -0.001450853 -0.001252107 -0.000182112 0.001754217 -0.001330234 0.000002737 -0.000111664 0.001634370 -0.000212812 -0.001213105 -0.002301029 0.000251307 -0.002029893 -0.000348529 0.001913571 -0.001187028 -0.000178867 0.000958577 -0.001925658 0.000186721 0.000652128 0.001013072 -0.000838623 0.000938546 0.000541247 0.000586207 -0.001448564 0.001476336 -0.000291522 -0.000452397 0.002131218 0.000977581 -0.001000973 0.001943731 0.001412556 0.001017514 -0.002575063 0.000332311 -0.000452946 0.001333979 0.000005400 0.001974223 0.001811917 -0.000606440 -0.001439177 0.017546055 0.003918791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.13160793037 -1030.13163220145 -0.000024271080 -1030.13163224191 -0.000000040458 -1030.13163242536 -0.000000183453 -1030.13163243484 -0.000000009483 -1030.13163243582 -0.000000000976 -1030.13163243589 -0.000000000068 -1030.13163243592 -0.000000000037 -1030.13163244 8 1.025893519601e+03 -5.615204177999e+03 1.953883638809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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) PT107250.200S 2022-09-10T18:17:17.000 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 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.038715 -0.109088 -0.384524 -0.447458 -0.411018 -0.282785 0.137519 -0.654342 -0.391268 0.580873 0.529153 -0.707707 0.165912 -0.663944 0.561437 0.083343 0.312171 -0.274392 -0.428037 -0.156572 0.008917 -0.500558 0.161211 0.170987 0.171916 0.170363 0.372331 0.366148 0.159913 0.165676 0.165552 0.165116 0.161833 0.181856 0.180301 0.167357 0.155433 0.155092 -0.00000 -19.18525 -19.17231 -19.12284 -19.11701 -14.36729 -14.36398 -10.34670 -10.33975 -10.24783 -10.23865 -10.23286 -10.22593 -10.18551 -10.18498 -10.17997 -10.17948 -10.17928 -10.17878 -10.17863 -10.17688 -10.17336 -10.15983 -1.13207 -1.12211 -1.04428 -1.03114 -0.96602 -0.96158 -0.86794 -0.85689 -0.78531 -0.77505 -0.75633 -0.75513 -0.74563 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0.23288 0.23584 0.23938 0.24319 0.24522 0.24668 0.24883 0.25454 0.25670 0.25891 0.26200 0.26556 0.26802 0.27219 0.27599 0.27848 0.28141 0.28386 0.28719 0.29030 0.29538 0.29795 0.30170 0.30545 0.30782 0.31420 0.31742 0.32052 0.32516 0.32578 0.32978 0.33393 0.33803 0.34248 0.34778 0.35322 0.35542 0.35866 0.36488 0.37194 0.37522 0.38138 0.38820 0.38984 0.40091 0.41248 0.41378 0.41692 0.43215 0.43638 0.44045 0.45217 0.46929 0.47371 0.48237 0.48544 0.49761 0.49979 0.51693 0.52061 0.52326 0.53202 0.53515 0.53793 0.54325 0.54733 0.55094 0.55542 0.56137 0.56657 0.56816 0.57570 0.57910 0.58582 0.59657 0.59897 0.60358 0.60946 0.61768 0.62599 0.62808 0.63226 0.63346 0.63929 0.65028 0.65680 0.66332 0.66450 0.67252 0.67706 0.68665 0.68722 0.69204 0.69388 0.70281 0.70665 0.70858 0.71242 0.71565 0.72053 0.72987 0.73245 0.73925 0.74334 0.74562 0.74995 0.75976 0.77265 0.78500 0.78902 0.79843 0.82592 0.83016 0.83208 0.83815 0.84938 0.85353 0.85955 0.86185 0.86430 0.87221 0.88528 0.88866 0.89303 0.89567 0.90531 0.91055 0.91910 0.92814 0.93436 0.93893 0.96149 0.97532 0.97758 0.98187 0.99333 1.00386 1.00663 1.01161 1.01906 1.02410 1.03523 1.04810 1.06103 1.06989 1.07809 1.07947 1.08439 1.09047 1.09708 1.10592 1.10920 1.12084 1.13188 1.13731 1.14035 1.14528 1.15546 1.16551 1.18190 1.18609 1.20393 1.21116 1.22813 1.23578 1.23768 1.24897 1.25571 1.26596 1.27465 1.31410 1.31934 1.34689 1.35978 1.37031 1.37711 1.40380 1.41233 1.44270 1.45084 1.46290 1.49195 1.49685 1.50925 1.51337 1.51875 1.52859 1.53081 1.53174 1.55226 1.55762 1.55847 1.56299 1.56430 1.56567 1.56936 1.57102 1.57386 1.59126 1.59742 1.60873 1.62552 1.64897 1.65414 1.66049 1.66136 1.66164 1.66396 1.67089 1.68065 1.68595 1.71674 1.73481 1.74084 1.74533 1.76392 1.76816 1.77878 1.77937 1.78182 1.79766 1.80120 1.81181 1.82088 1.84478 1.85086 1.85770 1.87153 1.87554 1.89657 1.90211 1.90985 1.91740 1.92479 1.92586 1.93331 1.94153 1.94946 1.96266 1.96759 1.96910 1.97977 1.98951 2.00076 2.00313 2.01173 2.01716 2.02578 2.04386 2.05003 2.07174 2.07542 2.08161 2.08442 2.10336 2.14546 2.16355 2.17949 2.19158 2.20067 2.22169 2.24106 2.24965 2.26119 2.27409 2.27633 2.35146 2.35728 2.39067 2.39591 2.39649 2.41229 2.41377 2.41494 2.41993 2.44499 2.45145 2.45648 2.46279 2.46926 2.49312 2.50306 2.51493 2.55657 2.59603 2.61501 2.61680 2.62007 2.63726 2.64092 2.64422 2.66298 2.67891 2.68446 2.69031 2.69216 2.69628 2.70145 2.70799 2.72116 2.72467 2.73351 2.73717 2.75237 2.76436 2.77511 2.78271 2.78702 2.79324 2.80483 2.80841 2.81232 2.82223 2.82499 2.82712 2.83694 2.84264 2.85986 2.86586 2.87483 2.88469 2.88856 2.89443 2.91858 2.92868 2.93115 2.93497 2.94980 2.99123 3.00933 3.01840 3.04151 3.06116 3.06487 3.07339 3.09252 3.10600 3.11675 3.13879 3.15161 3.19175 3.19710 3.20262 3.27324 3.27553 3.31488 3.33920 3.34635 3.35069 3.35725 3.36136 3.38548 3.39779 3.42900 3.43371 3.48645 3.51063 3.53169 3.55859 3.56766 3.62318 3.63530 3.65413 3.66212 3.69168 3.80847 3.81486 3.82295 3.86131 3.86850 3.89328 3.90032 3.90912 3.90988 3.99616 4.02234 4.05178 4.05844 4.09380 4.10514 4.15105 4.15402 4.15488 4.18012 4.20621 4.26238 4.79979 4.81078 4.84599 4.84744 4.98173 5.03618 5.04249 5.04915 5.05879 5.11455 5.24921 5.26735 5.40719 5.46511 5.71731 5.76882 5.86929 5.91038 23.60759 23.62636 23.83388 23.84842 23.85823 23.93686 23.94758 23.95131 23.95749 23.97690 24.06554 24.06936 24.09301 24.09873 24.18742 24.19280 35.62788 35.63760 49.91161 49.93748 50.01248 50.01351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.032636 -0.127337 -0.367906 -0.450217 -0.405040 -0.313477 0.131126 -0.661908 -0.358759 0.553494 0.552428 -0.660270 0.164244 -0.771346 0.614726 0.063194 0.301461 -0.275526 -0.429667 -0.147669 0.015263 -0.501119 0.164991 0.173474 0.170683 0.173910 0.372242 0.373403 0.162039 0.168289 0.168069 0.167421 0.164084 0.183392 0.182619 0.169420 0.156298 0.156605 -0.00000 -3.84974545e-01 -1.58644290e+00 -1.63526023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9785 -4.0323 -4.1564 5.8731 -101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063 15.8613 -7.2724 -8.5889 -14.1338 8.5331 1.7063 45.6240 25.2695 -9.1572 31.6741 -166.0711 -33.0167 -20.9338 -15.5489 -0.1306 -8.9282 -13567.1741 -1425.7074 -513.9151 -444.9718 74.1388 -110.2658 27.5157 35.8039 9.9391 -2980.6698 -2545.4087 -360.1970 -1.6702 38.1319 4.1593 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-0.000000446 0.000002199 0.000005324 -0.000001148 -0.000005650 0.000004354 -0.000000391 -0.000003949 -0.000005699 -0.000000634 -0.000007635 -0.000003661 -0.000002040 -0.000003565 -0.000001960 -0.000001462 -0.000007244 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1598,.4464,1.1518;-5.4049,-1.2801,-.2028;2.0459,.5886,-.9499;-5.278,.9838,-.3518;-3.4197,-.3264,.0558;3.2854,-.1251,.863;-2.3781,.6119,.1809;-.0587,.977,.6985;-1.1257,.1074,.563;-2.5221,1.9839,-.0626;-.1762,2.342,.4691;-1.4222,2.829,.0846;4.5522,-.423,.3131;5.5084,-.9525,1.1922;4.8889,-.2129,-1.0294;2.1767,.3261,.2316;-4.7435,-.1026,-.1816;6.7824,-1.2695,.7345;6.1714,-.5372,-1.4735;7.1235,-1.0649,-.6038;-6.8425,-1.2155,-.4423;-7.363,-2.6339,-.4131;-.9839,-.9499,.7551;-3.4757,2.3878,-.3622;.6824,2.9907,.5866;-1.5459,3.8888,-.1051;-3.1657,-1.2968,.1949;3.1806,-.2948,1.8559;5.2463,-1.1137,2.2328;4.1667,.1978,-1.7175;7.5088,-1.6786,1.4275;6.4212,-.3708,-2.5154;8.1161,-1.3129,-.9608;-7.0097,-.7402,-1.4107;-7.2949,-.5998,.3374;-8.4414,-2.6227,-.591;-7.1793,-3.0986,.5587;-6.8923,-3.2402,-1.1908; Gaussian 16 GINC-BELVIS25 APULGAR Optimization desmedipham CONF19 water EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1598,.4464,1.1518;-5.4049,-1.2801,-.2028;2.0459,.5886,-.9499;-5.278,.9838,-.3518;-3.4197,-.3264,.0558;3.2854,-.1251,.863;-2.3781,.6119,.1809;-.0587,.977,.6985;-1.1257,.1074,.563;-2.5221,1.9839,-.0626;-.1762,2.342,.4691;-1.4222,2.829,.0846;4.5522,-.423,.3131;5.5084,-.9525,1.1922;4.8889,-.2129,-1.0294;2.1767,.3261,.2316;-4.7435,-.1026,-.1816;6.7824,-1.2695,.7345;6.1714,-.5372,-1.4735;7.1235,-1.0649,-.6038;-6.8425,-1.2155,-.4423;-7.363,-2.6339,-.4131;-.9839,-.9499,.7551;-3.4757,2.3878,-.3622;.6824,2.9907,.5866;-1.5459,3.8888,-.1051;-3.1657,-1.2968,.1949;3.1806,-.2948,1.8559;5.2463,-1.1137,2.2328;4.1667,.1978,-1.7175;7.5088,-1.6786,1.4275;6.4212,-.3708,-2.5154;8.1161,-1.3129,-.9608;-7.0097,-.7402,-1.4107;-7.2949,-.5998,.3374;-8.4414,-2.6227,-.591;-7.1793,-3.0986,.5587;-6.8923,-3.2402,-1.1908; Optimization desmedipham CONF19 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 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desmedipham/water/CONF19/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4041 1.3767 1.3507 1.4589 1.2173 1.2227 1.4075 1.3634 1.0126 1.4128 1.3533 1.0128 1.4032 1.4009 1.3831 1.3892 1.0839 1.3948 1.0781 1.3919 1.0825 1.0837 1.4027 1.3999 1.3903 1.0851 1.3954 1.0787 1.3961 1.084 1.3934 1.0843 1.0836 1.5111 1.0916 1.0916 1.093 1.0927 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.2704 116.5234 128.652 116.1674 115.1343 128.5585 116.0424 115.3743 116.4276 124.153 119.4164 117.6137 119.8703 122.4329 119.2892 121.0383 119.6723 119.6035 120.4097 119.9868 117.7195 120.251 122.0292 121.5371 118.9495 119.5134 116.5461 123.8693 119.5836 120.2928 119.4979 120.2092 119.4318 120.5179 120.0502 123.4027 108.8111 127.7849 123.9413 109.5783 126.4804 120.398 119.3142 120.2878 121.1578 118.8108 120.0314 119.1357 120.404 120.4602 107.1401 108.4087 108.4233 111.9052 111.8926 108.9431 109.0905 111.006 111.0163 108.3609 108.3527 108.9377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 107.519 -75.7146 -3.9395 176.4583 -0.1583 179.7896 -179.6231 59.4389 -58.6919 173.646 -6.98 -3.736 175.6379 -178.846 1.1003 -1.4414 178.5049 -176.42 3.9387 1.6655 -177.9758 178.4673 -1.1126 0.3711 -179.2088 179.7382 -0.4071 0.3329 -179.8124 -179.6884 0.3081 -0.332 179.6645 176.6429 -3.2138 -0.0347 -179.8914 -176.864 3.3358 -0.259 179.9408 0.033 -179.9111 -179.9635 0.0924 0.2586 -179.7976 -179.945 -0.0013 -179.7716 0.2638 -0.1141 179.9214 179.8038 -0.0874 0.1728 -179.7184 -0.0252 -179.9478 179.9391 0.0165 -0.0954 179.9697 179.7964 -0.1385 0.1034 -179.9325 -179.9747 -0.0106 -0.043 179.993 179.8912 -0.0729 -179.9291 60.7331 -60.5951 -61.2309 179.4313 58.1031 61.3621 -57.9757 -179.304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00130 0.00210 0.00284 0.00351 0.00455 0.00592 0.00833 0.00961 0.01412 0.01532 0.01631 0.01645 0.01736 0.01744 0.01803 0.01821 0.02195 0.02253 0.02314 0.02340 0.02412 0.02498 0.02623 0.02671 0.02792 0.02867 0.02893 0.02941 0.04298 0.04436 0.04579 0.06214 0.07945 0.08014 0.09478 0.10640 0.10732 0.11275 0.11364 0.11746 0.11897 0.12068 0.12119 0.12281 0.12367 0.12650 0.13341 0.13519 0.13591 0.16455 0.16574 0.17586 0.17631 0.18757 0.19063 0.19148 0.19316 0.19821 0.20275 0.20511 0.22235 0.22806 0.23156 0.23921 0.27653 0.27992 0.28885 0.29292 0.30415 0.32153 0.33093 0.33326 0.33525 0.33644 0.34298 0.34617 0.34812 0.35209 0.35474 0.35655 0.35675 0.35865 0.35872 0.36017 0.36026 0.36323 0.36766 0.38685 0.39704 0.41026 0.42084 0.43333 0.44657 0.45671 0.45766 0.45905 0.46444 0.46521 0.47204 0.48406 0.48956 0.50338 0.51527 0.54798 0.54928 0.77220 0.78684 Angle between quadratic step and forces= 76.60 degrees. 1 2 3 0.00186483 0.00000241 0.00000000 0.00000103 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65345 2.60163 2.55241 2.75688 2.30041 2.31049 2.65978 2.57643 1.91358 2.66975 2.55728 1.91384 2.65171 2.64732 2.61362 2.62521 2.04825 2.63581 2.03727 2.63033 2.04567 2.04791 2.65078 2.64549 2.62735 2.05061 2.63690 2.03848 2.63833 2.04854 2.63313 2.04896 2.04780 2.85560 2.06290 2.06287 2.06555 2.06492 2.06489 2.04675 2.03372 2.24540 2.02750 2.00947 2.24377 2.02532 2.01366 2.03205 2.16688 2.08421 2.05275 2.09213 2.13686 2.08199 2.11252 2.08868 2.08747 2.10155 2.09416 2.05459 2.09878 2.12981 2.12122 2.07606 2.08590 2.03411 2.16193 2.08713 2.09951 2.08563 2.09805 2.08448 2.10343 2.09527 2.15378 1.89911 2.23027 2.16318 1.91250 2.20750 2.10134 2.08243 2.09942 2.11460 2.07364 2.09494 2.07931 2.10145 2.10243 1.86995 1.89209 1.89234 1.95311 1.95289 1.90142 1.90399 1.93742 1.93760 1.89125 1.89111 1.90132 1.87656 -1.32147 -0.06876 3.07978 -0.00276 3.13792 -3.13501 1.03740 -1.02437 3.03069 -0.12182 -0.06521 3.06546 -3.12145 0.01920 -0.02516 3.11550 -3.07911 0.06874 0.02907 -3.10626 3.11484 -0.01942 0.00648 -3.12778 3.13702 -0.00711 0.00581 -3.13832 -3.13615 0.00538 -0.00579 3.13574 3.08300 -0.05609 -0.00061 -3.13970 -3.08686 0.05822 -0.00452 3.14056 0.00058 -3.14004 -3.14096 0.00161 0.00451 -3.13806 -3.14063 -0.00002 -3.13761 0.00460 -0.00199 3.14022 3.13817 -0.00153 0.00302 -3.13668 -0.00044 -3.14068 3.14053 0.00029 -0.00166 3.14106 3.13804 -0.00242 0.00180 -3.14041 -3.14115 -0.00019 -0.00075 3.14147 3.13969 -0.00127 -3.14035 1.05999 -1.05758 -1.06868 3.13167 1.01409 1.07097 -1.01187 -3.12944 -0.00003 -0.00001 0.00003 0.00003 0.00001 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-3.07895 0.06902 0.02772 -3.10750 3.11405 -0.02023 0.00720 -3.12709 3.13686 -0.00729 0.00585 -3.13829 -3.13601 0.00548 -0.00588 3.13561 3.08300 -0.05607 -0.00058 -3.13965 -3.08689 0.05819 -0.00458 3.14050 0.00063 -3.14002 -3.14086 0.00168 0.00453 -3.13801 -3.14062 0.00002 -3.13758 0.00460 -0.00207 3.14010 3.13809 -0.00160 0.00306 -3.13663 -0.00038 -3.14063 3.14063 0.00038 -0.00165 3.14106 3.13805 -0.00242 0.00180 -3.14041 -3.14115 -0.00017 -0.00078 3.14143 3.13967 -0.00130 -3.14011 1.06026 -1.05739 -1.06853 3.13184 1.01419 1.07124 -1.01158 -3.12923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.006394 0.001864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.130566e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1605.3117128420 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0314236785 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.921754 0.000000 2.285283 7.717822 0.000000 6.632807 2.272300 7.358899 0.000000 4.771809 2.217502 5.632214 2.309956 0.000000 2.219945 8.831234 2.309079 8.719858 6.756488 0.000000 3.672402 3.590029 4.566319 2.971758 1.407494 5.751794 0.000000 1.404148 5.872702 2.701334 5.323918 3.661744 3.524791 2.404339 0.000000 2.384285 4.563280 3.546742 4.341250 2.389170 4.427333 1.403227 1.383071 0.000000 4.170711 4.357065 4.858074 2.945990 2.481427 6.247475 1.400902 2.767954 2.421276 0.000000 2.417541 6.396091 3.166399 5.342872 4.220374 4.269017 2.815069 1.389202 2.429747 2.431845 0.000000 3.671839 5.729644 4.256472 4.296751 3.734632 5.611925 2.416310 2.380365 2.779158 1.394812 1.391910 0.000000 3.601057 10.007167 2.983187 9.952502 7.976591 1.412769 7.008337 4.834065 5.708018 7.481922 5.479744 6.805940 0.000000 4.568274 11.006961 4.353392 11.067011 9.021882 2.394769 8.103503 5.912609 6.747603 8.642090 6.610006 7.972457 1.402733 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3.888007 3.400822 3.410251 6.275748 12.939913 2.157519 2.155630 1.083648 14.967957 15.545046 9.267538 12.182916 8.727903 11.006552 11.340899 5.773203 4.298245 4.295642 2.491302 2.485386 0.000000 8.643780 2.079868 9.164198 2.663155 3.899995 10.561085 5.080676 7.464188 6.263866 5.420064 7.728522 6.796701 11.693942 12.787603 11.916391 9.392780 2.655747 13.967980 13.182759 14.159940 1.091641 2.169333 6.406574 4.834628 8.779368 7.279115 4.202831 10.710340 12.791527 11.219921 14.823000 13.481310 15.143341 0.000000 8.557965 2.080044 9.503677 2.655313 3.894981 10.603912 5.066295 7.414786 6.213703 5.441996 7.703679 6.805055 11.848356 12.836604 12.266308 9.517308 2.650692 14.098787 13.587579 14.456534 1.091626 2.169166 6.334399 4.899193 8.751613 7.307140 4.189965 10.589342 12.693948 11.671639 14.882844 14.011471 15.482002 1.776801 0.000000 10.229354 3.342715 10.973848 4.803249 5.559563 12.077653 6.915360 9.213609 7.893389 7.519217 9.699761 8.913271 13.209410 14.162147 13.553487 11.050636 4.493671 15.341223 14.787182 15.642676 2.135098 1.093040 7.760423 7.058086 10.776870 9.496508 5.496233 12.102802 14.057152 12.968785 16.105076 15.154914 16.613371 2.503065 2.503713 0.000000 9.080705 2.652431 10.048677 4.594539 4.698125 10.883198 6.079639 8.205678 6.850201 6.921548 8.868567 8.276789 12.035201 12.883505 12.509654 9.968476 3.931556 14.082124 13.745197 14.493357 2.159007 1.092710 6.560351 6.683279 9.944193 8.999977 4.414493 10.810729 12.693989 12.032447 14.782095 14.207904 15.474092 3.077195 2.511205 1.772346 0.000000 9.160439 2.651450 9.726680 4.599061 4.701315 10.840006 6.090763 8.249309 6.894617 6.903775 8.889361 8.269360 11.881586 12.833076 12.164969 9.848220 3.934432 13.949441 13.343294 14.195690 2.159123 1.092695 6.628717 6.635813 9.967848 8.976855 4.425359 10.927939 12.790086 11.593019 14.720148 13.683417 15.133353 2.512323 3.077143 1.772242 1.778482 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2318,.5458,-1.057;5.3621,-1.2645,.0173;-2.081,.4875,1.0639;5.2296,.975,.3783;3.3692,-.3014,-.1171;-3.3498,-.0612,-.7857;2.3221,.639,-.1364;-.0074,1.0384,-.5774;1.065,.1656,-.5419;2.4655,1.9832,.2312;.1093,2.3768,-.2242;1.3601,2.8325,.1822;-4.6056,-.4156,-.244;-5.5753,-.8662,-1.1518;-4.9192,-.3328,1.1178;-2.2318,.3352,-.1344;4.6962,-.0937,.1171;-6.8399,-1.2309,-.7036;-6.1924,-.7037,1.552;-7.1579,-1.1534,.6536;6.8035,-1.2149,.2368;7.3285,-2.6217,.0669;.9237,-.87,-.8289;3.4227,2.3626,.5504;-.7537,3.0291,-.266;1.4833,3.8707,.4675;3.1163,-1.2559,-.3413;-3.2621,-.1374,-1.7918;-5.3311,-.9286,-2.2073;-4.1864,.016,1.8285;-7.5769,-1.5778,-1.4189;-6.4243,-.6361,2.609;-8.1431,-1.4387,1.0032;6.9861,-.8307,1.2422;7.2397,-.5271,-.49;8.4099,-2.6214,.2264;7.1293,-2.9951,-.9405;6.8739,-3.3,.7929; 0.7711613 0.0810526 0.0768074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.57D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13163243597 -1030.13163244 1 1.025893516936e+03 -5.615204176608e+03 1.953883640082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11906 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 3.16D+02 8.40D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 3.67D+01 1.07D+00. 114 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 2.47D-01 4.31D-02. 114 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 1.20D-03 3.16D-03. 114 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 2.47D-06 1.34D-04. 106 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 3.80D-09 4.28D-06. 41 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 5.75D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 8.07D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 720 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.935 16.749 276.218 13.645 21.934 260.359 405.284 20.374 291.190 15.931 27.202 283.744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60319.800S 2022-09-10T19:20:25.000 -19.18525 -19.17231 -19.12284 -19.11701 -14.36729 -14.36398 -10.34670 -10.33975 -10.24783 -10.23865 -10.23286 -10.22593 -10.18551 -10.18498 -10.17997 -10.17948 -10.17928 -10.17878 -10.17863 -10.17688 -10.17336 -10.15983 -1.13207 -1.12210 -1.04428 -1.03114 -0.96602 -0.96158 -0.86794 -0.85689 -0.78531 -0.77505 -0.75633 -0.75513 -0.74563 -0.67634 -0.66624 -0.63357 -0.62598 -0.61715 -0.59933 -0.57492 -0.56400 -0.56139 -0.53951 -0.52060 -0.50654 -0.50289 -0.50026 -0.49627 -0.47788 -0.47260 -0.45714 -0.45399 -0.44850 -0.44187 -0.44040 -0.43280 -0.42510 -0.41939 -0.39523 -0.39315 -0.39072 -0.38646 -0.37463 -0.36821 -0.36458 -0.36148 -0.35325 -0.33657 -0.32878 -0.32384 -0.31519 -0.30899 -0.30226 -0.26527 -0.26444 -0.23665 -0.23569 -0.02792 -0.02702 -0.02092 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2.75237 2.76436 2.77511 2.78271 2.78702 2.79324 2.80483 2.80841 2.81232 2.82223 2.82499 2.82712 2.83694 2.84264 2.85986 2.86586 2.87483 2.88469 2.88856 2.89443 2.91858 2.92868 2.93115 2.93497 2.94980 2.99123 3.00933 3.01840 3.04151 3.06116 3.06487 3.07339 3.09252 3.10600 3.11675 3.13879 3.15161 3.19175 3.19710 3.20262 3.27324 3.27553 3.31488 3.33920 3.34635 3.35069 3.35725 3.36136 3.38548 3.39779 3.42900 3.43371 3.48645 3.51063 3.53169 3.55859 3.56766 3.62318 3.63530 3.65413 3.66212 3.69168 3.80847 3.81486 3.82295 3.86131 3.86850 3.89328 3.90032 3.90912 3.90988 3.99616 4.02234 4.05178 4.05844 4.09380 4.10514 4.15105 4.15402 4.15488 4.18012 4.20621 4.26238 4.79979 4.81078 4.84599 4.84744 4.98173 5.03618 5.04249 5.04915 5.05879 5.11455 5.24921 5.26735 5.40719 5.46511 5.71731 5.76882 5.86929 5.91038 23.60759 23.62636 23.83388 23.84842 23.85823 23.93686 23.94758 23.95131 23.95749 23.97690 24.06554 24.06936 24.09301 24.09873 24.18742 24.19280 35.62788 35.63760 49.91161 49.93748 50.01248 50.01351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.032636 -0.127337 -0.367906 -0.450217 -0.405040 -0.313476 0.131126 -0.661908 -0.358759 0.553494 0.552428 -0.660270 0.164244 -0.771346 0.614726 0.063194 0.301461 -0.275526 -0.429667 -0.147669 0.015263 -0.501119 0.164991 0.173474 0.170683 0.173910 0.372242 0.373403 0.162039 0.168289 0.168069 0.167421 0.164084 0.183392 0.182619 0.169420 0.156298 0.156605 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.032636 -0.127337 -0.367906 -0.450217 -0.032798 0.059926 0.131126 -0.661908 -0.193768 0.726969 0.723111 -0.486360 0.164244 -0.609307 0.783014 0.063194 0.301461 -0.107457 -0.262246 0.016416 0.381274 -0.018795 -0.00000 -3.84973660e-01 -1.58644305e+00 -1.63526029e+00 4.16935342e+02 1.67486475e+01 2.76218308e+02 1.36454717e+01 2.19343844e+01 2.60359067e+02 -7.9043 -0.2486 -0.0004 -0.0002 0.0005 2.9338 12.7533 15.8554 21.1328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1019 15.0958 20.8230 38.1541 45.6253 62.5829 64.2079 85.1116 100.9029 111.2032 161.5214 196.3161 216.2387 244.5426 247.4309 271.3839 287.0182 300.6432 347.2642 362.8727 410.2436 416.6297 460.4277 464.1274 515.2815 529.3384 549.4592 564.0291 592.2493 624.1803 629.9171 656.8406 691.3738 701.8918 749.0859 749.9205 760.2272 766.6855 767.1431 790.5698 804.3933 831.9411 844.1060 866.1886 886.2152 905.0081 913.2314 916.9881 945.1969 989.7212 994.3137 1002.3147 1004.8743 1010.4979 1015.3159 1027.7681 1051.2767 1079.4703 1105.4712 1112.7437 1130.5458 1171.6557 1178.6253 1184.3117 1201.5718 1209.9041 1212.3967 1222.4347 1260.6025 1301.3991 1303.1938 1333.9348 1345.5679 1351.8850 1358.8825 1394.3230 1419.8001 1451.1767 1466.7770 1467.4300 1478.3689 1504.0341 1518.1952 1524.1106 1559.4621 1572.8350 1631.1153 1635.2755 1637.0420 1644.9374 1684.7059 1707.9728 3035.5539 3059.6983 3096.2641 3106.7989 3119.2861 3168.0512 3174.3680 3183.6667 3185.0187 3191.2145 3195.5457 3206.4252 3241.1096 3247.5659 3579.1063 3584.3252 5.8253 4.7013 3.8690 4.4550 7.4598 5.7286 5.7132 2.7699 4.6956 3.2783 5.7853 6.5586 4.7362 4.5638 4.5079 1.1889 6.1007 6.7878 7.5976 6.6017 3.8932 2.9426 5.2478 3.1776 2.8031 7.7569 1.1137 1.1404 5.8664 6.5325 6.4202 6.7349 2.3335 2.0003 4.6634 8.9079 3.9185 1.7509 8.9055 5.0273 1.8031 1.1078 1.2537 4.3341 1.7780 1.9157 2.2499 1.4364 5.1640 1.3586 1.3143 6.0676 1.2853 6.1184 6.1236 3.1450 2.1666 4.0196 1.5262 1.5907 2.1468 1.5270 1.1223 1.1190 1.8290 1.9868 2.1713 2.4093 2.5542 1.0960 3.2046 1.9494 3.4135 4.3508 1.4847 1.2436 1.3658 2.7137 2.1929 1.0376 1.0577 1.1029 2.5691 2.2113 1.9758 2.1681 4.4388 5.1384 4.4989 5.5428 9.1342 10.6428 1.0351 1.0573 1.1061 1.1014 1.1090 1.0877 1.0892 1.0934 1.0897 1.0929 1.0979 1.0955 1.0925 1.0926 1.0778 1.0779 0.0005 0.0006 0.0010 0.0038 0.0091 0.0132 0.0139 0.0118 0.0282 0.0239 0.0889 0.1489 0.1305 0.1608 0.1626 0.0516 0.2961 0.3615 0.5398 0.5122 0.3861 0.3009 0.6555 0.4033 0.4385 1.2806 0.1981 0.2138 1.2124 1.4995 1.5009 1.7120 0.6572 0.5806 1.5418 2.9516 1.3343 0.6064 3.0879 1.8513 0.6874 0.4518 0.5263 1.9159 0.8228 0.9244 1.1055 0.7116 2.7182 0.7841 0.7656 3.5915 0.7647 3.6809 3.7193 1.9573 1.4108 2.7596 1.0989 1.1605 1.6167 1.2351 0.9186 0.9248 1.5558 1.7136 1.8804 2.1213 2.3914 1.0937 3.2066 2.0437 3.6413 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Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 284.1821999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF19 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 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1605.3117128420 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0314236785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.921754 0.000000 2.285283 7.717822 0.000000 6.632807 2.272300 7.358899 0.000000 4.771809 2.217502 5.632214 2.309956 0.000000 2.219945 8.831234 2.309079 8.719858 6.756488 0.000000 3.672402 3.590029 4.566319 2.971758 1.407494 5.751794 0.000000 1.404148 5.872702 2.701334 5.323918 3.661744 3.524791 2.404339 0.000000 2.384285 4.563280 3.546742 4.341250 2.389170 4.427333 1.403227 1.383071 0.000000 4.170711 4.357065 4.858074 2.945990 2.481427 6.247475 1.400902 2.767954 2.421276 0.000000 2.417541 6.396091 3.166399 5.342872 4.220374 4.269017 2.815069 1.389202 2.429747 2.431845 0.000000 3.671839 5.729644 4.256472 4.296751 3.734632 5.611925 2.416310 2.380365 2.779158 1.394812 1.391910 0.000000 3.601057 10.007167 2.983187 9.952502 7.976591 1.412769 7.008337 4.834065 5.708018 7.481922 5.479744 6.805940 0.000000 4.568274 11.006961 4.353392 11.067011 9.021882 2.394769 8.103503 5.912609 6.747603 8.642090 6.610006 7.972457 1.402733 0.000000 4.370215 10.381940 2.954843 10.259456 8.379961 2.481968 7.413128 5.373990 6.230055 7.789936 5.867589 7.093936 1.399932 2.422071 0.000000 1.376726 7.762038 1.217327 7.506333 5.637069 1.353255 4.564040 2.374549 3.326156 4.991338 3.107528 4.386146 2.492099 3.695640 3.039195 0.000000 6.076830 1.350678 6.867611 1.222660 1.363388 8.096547 2.497397 4.887476 3.699618 3.049993 5.221053 4.438018 9.314293 10.378370 9.670255 6.945756 0.000000 5.893420 12.223305 5.359454 12.317060 10.268069 3.681776 9.368079 7.200571 8.028887 9.889059 7.844512 9.194333 2.422435 1.390334 2.795234 4.900136 11.620974 0.000000 5.742452 11.669446 4.308210 11.604247 9.714508 3.736034 8.783545 6.769303 7.603261 9.160915 7.235723 8.451105 2.413858 2.778133 1.395387 4.428318 10.999609 2.405224 0.000000 6.397826 12.536657 5.351217 12.572075 10.589603 4.214962 9.680278 7.579494 8.413360 10.130419 8.126783 9.416241 2.804362 2.417988 2.429120 5.206113 11.913416 1.396146 1.393393 0.000000 8.327075 1.458879 9.083900 2.700551 3.571324 10.269728 4.864057 7.220049 5.953444 5.389525 7.610932 6.783478 11.447158 12.461387 11.788845 9.174829 2.390093 13.675783 13.072287 13.967782 0.000000 9.196467 2.389814 9.959947 4.175954 4.592805 11.014108 5.978064 8.223569 6.882741 6.699372 8.785649 8.086020 12.140273 13.079639 12.504035 10.009165 3.650042 14.257338 13.736791 14.572476 1.511121 0.000000 2.588916 4.535567 3.801793 4.837626 2.609699 4.349595 2.170781 2.138205 1.083889 3.411955 3.401571 3.862805 5.578641 6.507039 6.182065 3.448442 3.966008 7.772959 7.505667 8.221333 5.985592 6.700226 0.000000 5.248693 4.147421 5.837009 2.284702 2.746853 7.316239 2.157248 3.845968 3.402770 1.078075 3.402837 2.147291 8.532450 9.710178 8.784913 6.045879 2.800438 10.945634 10.141781 11.149984 4.932199 6.350740 4.312447 0.000000 2.649718 7.477831 3.160729 6.358789 5.302114 4.069410 3.897435 2.148714 3.403379 3.421064 1.082521 2.169678 5.167551 6.261505 5.528926 3.075580 6.292769 7.441877 6.842443 7.704098 8.681911 9.867320 4.281732 4.307319 0.000000 4.555262 6.451252 4.950355 4.735860 4.615744 6.355242 3.392999 3.366933 3.862842 2.140852 2.144299 1.083709 7.480137 8.653559 7.686611 5.163686 5.114857 9.832243 9.000970 9.997293 7.363568 8.745224 4.946514 2.458235 2.500019 0.000000 4.760709 2.274273 5.659182 3.156151 1.012625 6.590592 2.064830 3.882940 2.503833 3.353136 4.717321 4.480392 7.768076 8.738048 8.218940 5.583606 2.014208 9.962803 9.515328 10.322781 3.732495 4.446875 2.279105 3.739367 5.774431 5.440939 0.000000 2.264696 8.883685 3.152792 8.834931 6.841447 1.012763 5.875943 3.667412 4.514117 6.433799 4.488271 5.837942 2.068320 2.508335 3.354110 2.007887 8.184095 3.896217 4.482007 4.710574 10.324376 11.035735 4.357110 7.511489 4.318214 6.609655 6.636176 0.000000 4.505750 10.927352 4.823802 11.038063 8.969842 2.588219 8.081992 5.904856 6.699309 8.672437 6.667558 8.039166 2.155036 1.085138 3.403114 3.936988 10.326980 2.151462 3.863267 3.401827 12.381660 12.973261 6.405157 9.750221 6.354944 8.753500 8.657261 2.253796 0.000000 4.163725 9.802780 2.289058 9.575246 7.808558 2.745891 6.827176 4.929312 5.763552 7.118219 5.314165 6.434826 2.158044 3.404357 1.078718 2.788507 9.046610 3.873906 2.149012 3.402550 11.172629 11.943823 5.827533 8.064693 5.024925 6.989779 7.723725 3.739564 4.300024 0.000000 6.700836 13.022251 6.374502 13.181591 11.096898 4.535322 10.224973 8.052918 8.859485 10.782024 8.726015 10.093764 3.399992 2.141026 3.879226 5.820628 12.457533 1.084039 3.392232 2.156615 14.479987 15.015648 8.550391 11.848901 8.313193 10.739231 10.752192 4.564143 2.467087 4.957917 0.000000 6.465191 12.084341 4.744907 11.974406 10.171355 4.615964 9.255447 7.357580 8.164589 9.567795 7.732562 8.860998 3.390603 3.862361 2.140322 5.103665 11.409139 3.391188 1.084261 2.151604 13.451316 14.126066 8.115865 10.497323 7.338641 9.350255 10.005607 5.442004 4.947485 2.458146 4.294121 0.000000 7.479922 13.542287 6.361055 13.603213 11.622482 5.298435 10.730197 8.650094 9.473660 11.173505 9.174241 10.451229 3.888007 3.400822 3.410251 6.275748 12.939913 2.157519 2.155630 1.083648 14.967957 15.545046 9.267538 12.182916 8.727903 11.006552 11.340899 5.773203 4.298245 4.295642 2.491302 2.485386 0.000000 8.643780 2.079868 9.164198 2.663155 3.899995 10.561085 5.080676 7.464188 6.263866 5.420064 7.728522 6.796701 11.693942 12.787603 11.916391 9.392780 2.655747 13.967980 13.182759 14.159940 1.091641 2.169333 6.406574 4.834628 8.779368 7.279115 4.202831 10.710340 12.791527 11.219921 14.823000 13.481310 15.143341 0.000000 8.557965 2.080044 9.503677 2.655313 3.894981 10.603912 5.066295 7.414786 6.213703 5.441996 7.703679 6.805055 11.848356 12.836604 12.266308 9.517308 2.650692 14.098787 13.587579 14.456534 1.091626 2.169166 6.334399 4.899193 8.751613 7.307140 4.189965 10.589342 12.693948 11.671639 14.882844 14.011471 15.482002 1.776801 0.000000 10.229354 3.342715 10.973848 4.803249 5.559563 12.077653 6.915360 9.213609 7.893389 7.519217 9.699761 8.913271 13.209410 14.162147 13.553487 11.050636 4.493671 15.341223 14.787182 15.642676 2.135098 1.093040 7.760423 7.058086 10.776870 9.496508 5.496233 12.102802 14.057152 12.968785 16.105076 15.154914 16.613371 2.503065 2.503713 0.000000 9.080705 2.652431 10.048677 4.594539 4.698125 10.883198 6.079639 8.205678 6.850201 6.921548 8.868567 8.276789 12.035201 12.883505 12.509654 9.968476 3.931556 14.082124 13.745197 14.493357 2.159007 1.092710 6.560351 6.683279 9.944193 8.999977 4.414493 10.810729 12.693989 12.032447 14.782095 14.207904 15.474092 3.077195 2.511205 1.772346 0.000000 9.160439 2.651450 9.726680 4.599061 4.701315 10.840006 6.090763 8.249309 6.894617 6.903775 8.889361 8.269360 11.881586 12.833076 12.164969 9.848220 3.934432 13.949441 13.343294 14.195690 2.159123 1.092695 6.628717 6.635813 9.967848 8.976855 4.425359 10.927939 12.790086 11.593019 14.720148 13.683417 15.133353 2.512323 3.077143 1.772242 1.778482 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2318,.5458,-1.057;5.3621,-1.2645,.0173;-2.081,.4875,1.0639;5.2296,.975,.3783;3.3692,-.3014,-.1171;-3.3498,-.0612,-.7857;2.3221,.639,-.1364;-.0074,1.0384,-.5774;1.065,.1656,-.5419;2.4655,1.9832,.2312;.1093,2.3768,-.2242;1.3601,2.8325,.1822;-4.6056,-.4156,-.244;-5.5753,-.8662,-1.1518;-4.9192,-.3328,1.1178;-2.2318,.3352,-.1344;4.6962,-.0937,.1171;-6.8399,-1.2309,-.7036;-6.1924,-.7037,1.552;-7.1579,-1.1534,.6536;6.8035,-1.2149,.2368;7.3285,-2.6217,.0669;.9237,-.87,-.8289;3.4227,2.3626,.5504;-.7537,3.0291,-.266;1.4833,3.8707,.4675;3.1163,-1.2559,-.3413;-3.2621,-.1374,-1.7918;-5.3311,-.9286,-2.2073;-4.1864,.016,1.8285;-7.5769,-1.5778,-1.4189;-6.4243,-.6361,2.609;-8.1431,-1.4387,1.0032;6.9861,-.8307,1.2422;7.2397,-.5271,-.49;8.4099,-2.6214,.2264;7.1293,-2.9951,-.9405;6.8739,-3.3,.7929; 0.7711613 0.0810526 0.0768074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.57D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13163243596 -1030.13163244 1 1.025893519537e+03 -5.615204175186e+03 1.953883636059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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. PT777.100S 2022-09-10T19:21:22.000 -19.18525 -19.17231 -19.12284 -19.11701 -14.36729 -14.36398 -10.34670 -10.33975 -10.24783 -10.23865 -10.23286 -10.22593 -10.18551 -10.18498 -10.17997 -10.17948 -10.17928 -10.17878 -10.17863 -10.17688 -10.17336 -10.15983 -1.13207 -1.12211 -1.04428 -1.03114 -0.96602 -0.96158 -0.86794 -0.85689 -0.78531 -0.77505 -0.75633 -0.75513 -0.74563 -0.67634 -0.66624 -0.63357 -0.62598 -0.61715 -0.59933 -0.57492 -0.56400 -0.56139 -0.53951 -0.52060 -0.50654 -0.50289 -0.50026 -0.49627 -0.47788 -0.47261 -0.45714 -0.45399 -0.44850 -0.44187 -0.44040 -0.43280 -0.42510 -0.41939 -0.39523 -0.39315 -0.39072 -0.38646 -0.37463 -0.36821 -0.36458 -0.36148 -0.35325 -0.33657 -0.32878 -0.32384 -0.31519 -0.30899 -0.30226 -0.26527 -0.26444 -0.23665 -0.23569 -0.02792 -0.02702 -0.02092 -0.02058 0.00272 0.00972 0.01976 0.02390 0.02769 0.03076 0.03385 0.03685 0.03715 0.04080 0.04680 0.04801 0.04891 0.05105 0.05444 0.06014 0.06228 0.07001 0.07577 0.07625 0.08105 0.08205 0.08487 0.09061 0.09171 0.09776 0.10285 0.10580 0.10677 0.11505 0.11967 0.12315 0.12670 0.12940 0.13121 0.13458 0.13627 0.13702 0.13913 0.14305 0.14874 0.15184 0.15648 0.15937 0.16151 0.16345 0.16867 0.16955 0.17161 0.17435 0.18038 0.18600 0.18877 0.19105 0.19533 0.19832 0.20033 0.20131 0.20358 0.20645 0.20702 0.20899 0.21282 0.21301 0.21548 0.21782 0.21930 0.22742 0.22840 0.22890 0.23063 0.23288 0.23584 0.23938 0.24319 0.24522 0.24668 0.24883 0.25454 0.25670 0.25891 0.26200 0.26556 0.26802 0.27219 0.27599 0.27848 0.28141 0.28386 0.28719 0.29030 0.29538 0.29795 0.30170 0.30545 0.30782 0.31420 0.31742 0.32052 0.32516 0.32578 0.32978 0.33393 0.33803 0.34248 0.34778 0.35322 0.35542 0.35866 0.36488 0.37194 0.37522 0.38138 0.38820 0.38984 0.40091 0.41248 0.41378 0.41692 0.43215 0.43638 0.44045 0.45217 0.46929 0.47371 0.48237 0.48544 0.49761 0.49979 0.51693 0.52061 0.52326 0.53202 0.53515 0.53793 0.54325 0.54733 0.55094 0.55542 0.56137 0.56657 0.56816 0.57570 0.57910 0.58582 0.59657 0.59897 0.60358 0.60946 0.61768 0.62599 0.62808 0.63226 0.63346 0.63929 0.65028 0.65680 0.66332 0.66450 0.67252 0.67706 0.68665 0.68722 0.69204 0.69388 0.70281 0.70665 0.70858 0.71242 0.71565 0.72053 0.72987 0.73245 0.73925 0.74334 0.74562 0.74995 0.75976 0.77265 0.78500 0.78902 0.79843 0.82592 0.83016 0.83208 0.83815 0.84938 0.85353 0.85955 0.86185 0.86430 0.87221 0.88528 0.88866 0.89303 0.89567 0.90531 0.91055 0.91910 0.92814 0.93436 0.93893 0.96149 0.97532 0.97758 0.98187 0.99333 1.00386 1.00663 1.01161 1.01906 1.02410 1.03523 1.04810 1.06103 1.06989 1.07809 1.07947 1.08439 1.09047 1.09708 1.10592 1.10920 1.12084 1.13188 1.13731 1.14035 1.14528 1.15546 1.16551 1.18190 1.18609 1.20393 1.21116 1.22813 1.23578 1.23768 1.24897 1.25571 1.26596 1.27465 1.31410 1.31934 1.34689 1.35978 1.37031 1.37711 1.40380 1.41233 1.44270 1.45084 1.46290 1.49195 1.49685 1.50925 1.51337 1.51875 1.52859 1.53081 1.53174 1.55226 1.55762 1.55847 1.56299 1.56430 1.56567 1.56936 1.57102 1.57386 1.59126 1.59742 1.60873 1.62552 1.64897 1.65414 1.66049 1.66136 1.66164 1.66396 1.67089 1.68065 1.68595 1.71674 1.73481 1.74084 1.74533 1.76392 1.76816 1.77878 1.77937 1.78182 1.79766 1.80120 1.81181 1.82088 1.84478 1.85086 1.85770 1.87153 1.87554 1.89657 1.90211 1.90985 1.91740 1.92479 1.92586 1.93331 1.94153 1.94946 1.96266 1.96759 1.96910 1.97977 1.98951 2.00076 2.00313 2.01173 2.01716 2.02578 2.04386 2.05003 2.07174 2.07542 2.08161 2.08442 2.10336 2.14546 2.16355 2.17949 2.19158 2.20067 2.22169 2.24106 2.24965 2.26119 2.27409 2.27633 2.35146 2.35728 2.39067 2.39591 2.39649 2.41229 2.41377 2.41494 2.41993 2.44499 2.45145 2.45648 2.46279 2.46926 2.49312 2.50306 2.51493 2.55657 2.59603 2.61501 2.61680 2.62007 2.63726 2.64092 2.64422 2.66298 2.67891 2.68446 2.69031 2.69216 2.69628 2.70145 2.70799 2.72116 2.72467 2.73351 2.73717 2.75237 2.76436 2.77511 2.78271 2.78702 2.79324 2.80483 2.80841 2.81232 2.82223 2.82499 2.82712 2.83694 2.84264 2.85986 2.86586 2.87483 2.88469 2.88856 2.89443 2.91858 2.92868 2.93115 2.93497 2.94980 2.99123 3.00933 3.01840 3.04151 3.06116 3.06487 3.07339 3.09252 3.10600 3.11675 3.13879 3.15161 3.19175 3.19710 3.20262 3.27324 3.27553 3.31488 3.33920 3.34635 3.35069 3.35725 3.36136 3.38548 3.39779 3.42900 3.43371 3.48645 3.51063 3.53169 3.55859 3.56766 3.62318 3.63530 3.65413 3.66212 3.69168 3.80847 3.81486 3.82295 3.86131 3.86850 3.89328 3.90032 3.90912 3.90988 3.99616 4.02234 4.05178 4.05844 4.09380 4.10514 4.15105 4.15402 4.15488 4.18012 4.20621 4.26238 4.79979 4.81078 4.84599 4.84744 4.98173 5.03618 5.04249 5.04915 5.05879 5.11455 5.24921 5.26735 5.40719 5.46511 5.71731 5.76882 5.86929 5.91038 23.60759 23.62636 23.83388 23.84842 23.85823 23.93686 23.94758 23.95131 23.95749 23.97690 24.06554 24.06936 24.09301 24.09873 24.18742 24.19280 35.62788 35.63760 49.91161 49.93748 50.01248 50.01351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.032636 -0.127337 -0.367906 -0.450217 -0.405040 -0.313477 0.131126 -0.661908 -0.358759 0.553494 0.552428 -0.660270 0.164244 -0.771346 0.614726 0.063194 0.301461 -0.275526 -0.429667 -0.147669 0.015264 -0.501119 0.164991 0.173474 0.170683 0.173910 0.372242 0.373403 0.162039 0.168289 0.168069 0.167421 0.164084 0.183392 0.182619 0.169420 0.156298 0.156605 -0.00000 -0.9785 -4.0323 -4.1564 5.8731 -101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063 15.8613 -7.2724 -8.5889 -14.1338 8.5331 1.7063 45.6239 25.2695 -9.1572 31.6741 -166.0712 -33.0167 -20.9338 -15.5489 -0.1306 -8.9282 -13567.1737 -1425.7074 -513.9151 -444.9716 74.1388 -110.2658 27.5157 35.8039 9.9391 -2980.6698 -2545.4087 -360.1970 -1.6702 38.1319 4.1593 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Wavefunction desmedipham CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1316324 RMSD=7.180e-09 Dipole=0.3649137,-1.7301749,1.4874194 Quadrupole=11.4560487,-5.1087112,-6.3473375,9.9526111,7.6182258,-0.953218 PG=C01 [X(C16H16N2O4)] 0 1.1597790043 0.4464002256 1.1518209047 0 -5.4048928949 -1.280089896 -0.2028006542 0 2.0459350586 0.5885582804 -0.9498540066 0 -5.2779650403 0.9837657901 -0.3517793117 0 -3.419705643 -0.3264352781 0.0558260824 0 3.2853731928 -0.1250690286 0.8629823436 0 -2.3780936236 0.6118777384 0.1809383569 0 -0.0586714509 0.9769534954 0.6984750072 0 -1.1256646433 0.1074320716 0.5630411625 0 -2.5220713323 1.9839118118 -0.062618283 0 -0.1762396567 2.3420305668 0.4690734408 0 -1.4222104641 2.8289827812 0.0845647616 0 4.5521511385 -0.4230339281 0.3130668024 0 5.5083958953 -0.9525379041 1.1922027708 0 4.8889116426 -0.2128502564 -1.029402846 0 2.1767079668 0.3260969861 0.231627019 0 -4.7434770762 -0.1026301006 -0.1815939205 0 6.7824144078 -1.2694815939 0.7345442896 0 6.1713508011 -0.5372309435 -1.4735116198 0 7.123503421 -1.0649330832 -0.6037537637 0 -6.8425331325 -1.2155321015 -0.4422831565 0 -7.3630103015 -2.6338888208 -0.4130733044 0 -0.9839426135 -0.9498547439 0.755066851 0 -3.4756544888 2.3878421979 -0.3622271443 0 0.6823910232 2.9907240207 0.586555907 0 -1.5458742803 3.8887677472 -0.1051433049 0 -3.1657246618 -1.296777147 0.1948961369 0 3.1806045774 -0.2947960778 1.8559095621 0 5.2462664987 -1.1136932415 2.2327994236 0 4.1667358629 0.1977790249 -1.7174997202 0 7.5087563779 -1.6786166514 1.4274926745 0 6.4211981877 -0.370783378 -2.5153820849 0 8.1161229747 -1.3129475771 -0.9608078728 0 -7.0096955684 -0.740238178 -1.4107002458 0 -7.2948605511 -0.59983661 0.3374391254 0 -8.4414098405 -2.6226975683 -0.591019397 0 -7.1793042284 -3.0986065325 0.5586802887 0 -6.892252522 -3.2401589017 -1.1907661238 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1598,.4464,1.1518;-5.4049,-1.2801,-.2028;2.0459,.5886,-.9499;-5.278,.9838,-.3518;-3.4197,-.3264,.0558;3.2854,-.1251,.863;-2.3781,.6119,.1809;-.0587,.977,.6985;-1.1257,.1074,.563;-2.5221,1.9839,-.0626;-.1762,2.342,.4691;-1.4222,2.829,.0846;4.5522,-.423,.3131;5.5084,-.9525,1.1922;4.8889,-.2129,-1.0294;2.1767,.3261,.2316;-4.7435,-.1026,-.1816;6.7824,-1.2695,.7345;6.1714,-.5372,-1.4735;7.1235,-1.0649,-.6038;-6.8425,-1.2155,-.4423;-7.363,-2.6339,-.4131;-.9839,-.9499,.7551;-3.4757,2.3878,-.3622;.6824,2.9907,.5866;-1.5459,3.8888,-.1051;-3.1657,-1.2968,.1949;3.1806,-.2948,1.8559;5.2463,-1.1137,2.2328;4.1667,.1978,-1.7175;7.5088,-1.6786,1.4275;6.4212,-.3708,-2.5154;8.1161,-1.3129,-.9608;-7.0097,-.7402,-1.4107;-7.2949,-.5998,.3374;-8.4414,-2.6227,-.591;-7.1793,-3.0986,.5587;-6.8923,-3.2402,-1.1908; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF19 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 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1605.3117128420 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0314236785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.921754 0.000000 2.285283 7.717822 0.000000 6.632807 2.272300 7.358899 0.000000 4.771809 2.217502 5.632214 2.309956 0.000000 2.219945 8.831234 2.309079 8.719858 6.756488 0.000000 3.672402 3.590029 4.566319 2.971758 1.407494 5.751794 0.000000 1.404148 5.872702 2.701334 5.323918 3.661744 3.524791 2.404339 0.000000 2.384285 4.563280 3.546742 4.341250 2.389170 4.427333 1.403227 1.383071 0.000000 4.170711 4.357065 4.858074 2.945990 2.481427 6.247475 1.400902 2.767954 2.421276 0.000000 2.417541 6.396091 3.166399 5.342872 4.220374 4.269017 2.815069 1.389202 2.429747 2.431845 0.000000 3.671839 5.729644 4.256472 4.296751 3.734632 5.611925 2.416310 2.380365 2.779158 1.394812 1.391910 0.000000 3.601057 10.007167 2.983187 9.952502 7.976591 1.412769 7.008337 4.834065 5.708018 7.481922 5.479744 6.805940 0.000000 4.568274 11.006961 4.353392 11.067011 9.021882 2.394769 8.103503 5.912609 6.747603 8.642090 6.610006 7.972457 1.402733 0.000000 4.370215 10.381940 2.954843 10.259456 8.379961 2.481968 7.413128 5.373990 6.230055 7.789936 5.867589 7.093936 1.399932 2.422071 0.000000 1.376726 7.762038 1.217327 7.506333 5.637069 1.353255 4.564040 2.374549 3.326156 4.991338 3.107528 4.386146 2.492099 3.695640 3.039195 0.000000 6.076830 1.350678 6.867611 1.222660 1.363388 8.096547 2.497397 4.887476 3.699618 3.049993 5.221053 4.438018 9.314293 10.378370 9.670255 6.945756 0.000000 5.893420 12.223305 5.359454 12.317060 10.268069 3.681776 9.368079 7.200571 8.028887 9.889059 7.844512 9.194333 2.422435 1.390334 2.795234 4.900136 11.620974 0.000000 5.742452 11.669446 4.308210 11.604247 9.714508 3.736034 8.783545 6.769303 7.603261 9.160915 7.235723 8.451105 2.413858 2.778133 1.395387 4.428318 10.999609 2.405224 0.000000 6.397826 12.536657 5.351217 12.572075 10.589603 4.214962 9.680278 7.579494 8.413360 10.130419 8.126783 9.416241 2.804362 2.417988 2.429120 5.206113 11.913416 1.396146 1.393393 0.000000 8.327075 1.458879 9.083900 2.700551 3.571324 10.269728 4.864057 7.220049 5.953444 5.389525 7.610932 6.783478 11.447158 12.461387 11.788845 9.174829 2.390093 13.675783 13.072287 13.967782 0.000000 9.196467 2.389814 9.959947 4.175954 4.592805 11.014108 5.978064 8.223569 6.882741 6.699372 8.785649 8.086020 12.140273 13.079639 12.504035 10.009165 3.650042 14.257338 13.736791 14.572476 1.511121 0.000000 2.588916 4.535567 3.801793 4.837626 2.609699 4.349595 2.170781 2.138205 1.083889 3.411955 3.401571 3.862805 5.578641 6.507039 6.182065 3.448442 3.966008 7.772959 7.505667 8.221333 5.985592 6.700226 0.000000 5.248693 4.147421 5.837009 2.284702 2.746853 7.316239 2.157248 3.845968 3.402770 1.078075 3.402837 2.147291 8.532450 9.710178 8.784913 6.045879 2.800438 10.945634 10.141781 11.149984 4.932199 6.350740 4.312447 0.000000 2.649718 7.477831 3.160729 6.358789 5.302114 4.069410 3.897435 2.148714 3.403379 3.421064 1.082521 2.169678 5.167551 6.261505 5.528926 3.075580 6.292769 7.441877 6.842443 7.704098 8.681911 9.867320 4.281732 4.307319 0.000000 4.555262 6.451252 4.950355 4.735860 4.615744 6.355242 3.392999 3.366933 3.862842 2.140852 2.144299 1.083709 7.480137 8.653559 7.686611 5.163686 5.114857 9.832243 9.000970 9.997293 7.363568 8.745224 4.946514 2.458235 2.500019 0.000000 4.760709 2.274273 5.659182 3.156151 1.012625 6.590592 2.064830 3.882940 2.503833 3.353136 4.717321 4.480392 7.768076 8.738048 8.218940 5.583606 2.014208 9.962803 9.515328 10.322781 3.732495 4.446875 2.279105 3.739367 5.774431 5.440939 0.000000 2.264696 8.883685 3.152792 8.834931 6.841447 1.012763 5.875943 3.667412 4.514117 6.433799 4.488271 5.837942 2.068320 2.508335 3.354110 2.007887 8.184095 3.896217 4.482007 4.710574 10.324376 11.035735 4.357110 7.511489 4.318214 6.609655 6.636176 0.000000 4.505750 10.927352 4.823802 11.038063 8.969842 2.588219 8.081992 5.904856 6.699309 8.672437 6.667558 8.039166 2.155036 1.085138 3.403114 3.936988 10.326980 2.151462 3.863267 3.401827 12.381660 12.973261 6.405157 9.750221 6.354944 8.753500 8.657261 2.253796 0.000000 4.163725 9.802780 2.289058 9.575246 7.808558 2.745891 6.827176 4.929312 5.763552 7.118219 5.314165 6.434826 2.158044 3.404357 1.078718 2.788507 9.046610 3.873906 2.149012 3.402550 11.172629 11.943823 5.827533 8.064693 5.024925 6.989779 7.723725 3.739564 4.300024 0.000000 6.700836 13.022251 6.374502 13.181591 11.096898 4.535322 10.224973 8.052918 8.859485 10.782024 8.726015 10.093764 3.399992 2.141026 3.879226 5.820628 12.457533 1.084039 3.392232 2.156615 14.479987 15.015648 8.550391 11.848901 8.313193 10.739231 10.752192 4.564143 2.467087 4.957917 0.000000 6.465191 12.084341 4.744907 11.974406 10.171355 4.615964 9.255447 7.357580 8.164589 9.567795 7.732562 8.860998 3.390603 3.862361 2.140322 5.103665 11.409139 3.391188 1.084261 2.151604 13.451316 14.126066 8.115865 10.497323 7.338641 9.350255 10.005607 5.442004 4.947485 2.458146 4.294121 0.000000 7.479922 13.542287 6.361055 13.603213 11.622482 5.298435 10.730197 8.650094 9.473660 11.173505 9.174241 10.451229 3.888007 3.400822 3.410251 6.275748 12.939913 2.157519 2.155630 1.083648 14.967957 15.545046 9.267538 12.182916 8.727903 11.006552 11.340899 5.773203 4.298245 4.295642 2.491302 2.485386 0.000000 8.643780 2.079868 9.164198 2.663155 3.899995 10.561085 5.080676 7.464188 6.263866 5.420064 7.728522 6.796701 11.693942 12.787603 11.916391 9.392780 2.655747 13.967980 13.182759 14.159940 1.091641 2.169333 6.406574 4.834628 8.779368 7.279115 4.202831 10.710340 12.791527 11.219921 14.823000 13.481310 15.143341 0.000000 8.557965 2.080044 9.503677 2.655313 3.894981 10.603912 5.066295 7.414786 6.213703 5.441996 7.703679 6.805055 11.848356 12.836604 12.266308 9.517308 2.650692 14.098787 13.587579 14.456534 1.091626 2.169166 6.334399 4.899193 8.751613 7.307140 4.189965 10.589342 12.693948 11.671639 14.882844 14.011471 15.482002 1.776801 0.000000 10.229354 3.342715 10.973848 4.803249 5.559563 12.077653 6.915360 9.213609 7.893389 7.519217 9.699761 8.913271 13.209410 14.162147 13.553487 11.050636 4.493671 15.341223 14.787182 15.642676 2.135098 1.093040 7.760423 7.058086 10.776870 9.496508 5.496233 12.102802 14.057152 12.968785 16.105076 15.154914 16.613371 2.503065 2.503713 0.000000 9.080705 2.652431 10.048677 4.594539 4.698125 10.883198 6.079639 8.205678 6.850201 6.921548 8.868567 8.276789 12.035201 12.883505 12.509654 9.968476 3.931556 14.082124 13.745197 14.493357 2.159007 1.092710 6.560351 6.683279 9.944193 8.999977 4.414493 10.810729 12.693989 12.032447 14.782095 14.207904 15.474092 3.077195 2.511205 1.772346 0.000000 9.160439 2.651450 9.726680 4.599061 4.701315 10.840006 6.090763 8.249309 6.894617 6.903775 8.889361 8.269360 11.881586 12.833076 12.164969 9.848220 3.934432 13.949441 13.343294 14.195690 2.159123 1.092695 6.628717 6.635813 9.967848 8.976855 4.425359 10.927939 12.790086 11.593019 14.720148 13.683417 15.133353 2.512323 3.077143 1.772242 1.778482 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2318,.5458,-1.057;5.3621,-1.2645,.0173;-2.081,.4875,1.0639;5.2296,.975,.3783;3.3692,-.3014,-.1171;-3.3498,-.0612,-.7857;2.3221,.639,-.1364;-.0074,1.0384,-.5774;1.065,.1656,-.5419;2.4655,1.9832,.2312;.1093,2.3768,-.2242;1.3601,2.8325,.1822;-4.6056,-.4156,-.244;-5.5753,-.8662,-1.1518;-4.9192,-.3328,1.1178;-2.2318,.3352,-.1344;4.6962,-.0937,.1171;-6.8399,-1.2309,-.7036;-6.1924,-.7037,1.552;-7.1579,-1.1534,.6536;6.8035,-1.2149,.2368;7.3285,-2.6217,.0669;.9237,-.87,-.8289;3.4227,2.3626,.5504;-.7537,3.0291,-.266;1.4833,3.8707,.4675;3.1163,-1.2559,-.3413;-3.2621,-.1374,-1.7918;-5.3311,-.9286,-2.2073;-4.1864,.016,1.8285;-7.5769,-1.5778,-1.4189;-6.4243,-.6361,2.609;-8.1431,-1.4387,1.0032;6.9861,-.8307,1.2422;7.2397,-.5271,-.49;8.4099,-2.6214,.2264;7.1293,-2.9951,-.9405;6.8739,-3.3,.7929; 0.7711613 0.0810526 0.0768074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.57D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13163243596 -1030.13163244 1 1.025893519537e+03 -5.615204175186e+03 1.953883636059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8977 253.15 0.0525 0.000 76 81 -0.29343 78 80 0.44628 78 81 -0.15710 78 82 0.13493 78 83 0.30722 79 80 0.20150 79 81 -0.13951 -1029.95164347 2 Singlet-A 4.9696 249.48 0.0229 0.000 77 80 -0.26941 77 83 0.19941 78 82 -0.15838 79 80 -0.11267 79 82 0.55151 79 83 -0.17504 3 Singlet-A 5.1439 241.03 0.6469 0.000 78 80 -0.22135 78 81 -0.13526 79 80 0.62488 4 Singlet-A 5.2103 237.96 0.3958 0.000 76 80 0.10374 78 80 0.15939 78 81 0.61375 79 80 0.18564 79 81 0.13516 79 83 0.11758 5 Singlet-A 5.2388 236.67 0.0067 0.000 78 80 0.14179 78 81 -0.17331 79 81 0.66624 6 Singlet-A 5.3136 233.33 0.0352 0.000 76 81 -0.11540 78 80 -0.40140 78 82 0.20393 78 83 0.42234 79 81 0.10826 79 82 0.11920 79 83 0.26025 7 Singlet-A 5.3706 230.86 0.1094 0.000 77 82 -0.10802 78 81 -0.12267 78 82 -0.10247 78 83 -0.29100 79 82 0.19038 79 83 0.56953 8 Singlet-A 5.5119 224.94 0.0006 0.000 78 82 0.61686 78 83 -0.27678 79 82 0.18343 9 Singlet-A 5.7540 215.47 0.0000 0.000 78 85 -0.13461 79 84 0.58414 79 85 0.34642 10 Singlet-A 5.7765 214.63 0.0009 0.000 78 84 0.62977 78 85 -0.22212 79 84 0.11611 79 85 -0.12727 PT22036.800S 2022-09-10T19:44:33.000 -19.18525 -19.17231 -19.12284 -19.11701 -14.36729 -14.36398 -10.34670 -10.33975 -10.24783 -10.23865 -10.23286 -10.22593 -10.18551 -10.18498 -10.17997 -10.17948 -10.17928 -10.17878 -10.17863 -10.17688 -10.17336 -10.15983 -1.13207 -1.12211 -1.04428 -1.03114 -0.96602 -0.96158 -0.86794 -0.85689 -0.78531 -0.77505 -0.75633 -0.75513 -0.74563 -0.67634 -0.66624 -0.63357 -0.62598 -0.61715 -0.59933 -0.57492 -0.56400 -0.56139 -0.53951 -0.52060 -0.50654 -0.50289 -0.50026 -0.49627 -0.47788 -0.47261 -0.45714 -0.45399 -0.44850 -0.44187 -0.44040 -0.43280 -0.42510 -0.41939 -0.39523 -0.39315 -0.39072 -0.38646 -0.37463 -0.36821 -0.36458 -0.36148 -0.35325 -0.33657 -0.32878 -0.32384 -0.31519 -0.30899 -0.30226 -0.26527 -0.26444 -0.23665 -0.23569 -0.02792 -0.02702 -0.02092 -0.02058 0.00272 0.00972 0.01976 0.02390 0.02769 0.03076 0.03385 0.03685 0.03715 0.04080 0.04680 0.04801 0.04891 0.05105 0.05444 0.06014 0.06228 0.07001 0.07577 0.07625 0.08105 0.08205 0.08487 0.09061 0.09171 0.09776 0.10285 0.10580 0.10677 0.11505 0.11967 0.12315 0.12670 0.12940 0.13121 0.13458 0.13627 0.13702 0.13913 0.14305 0.14874 0.15184 0.15648 0.15937 0.16151 0.16345 0.16867 0.16955 0.17161 0.17435 0.18038 0.18600 0.18877 0.19105 0.19533 0.19832 0.20033 0.20131 0.20358 0.20645 0.20702 0.20899 0.21282 0.21301 0.21548 0.21782 0.21930 0.22742 0.22840 0.22890 0.23063 0.23288 0.23584 0.23938 0.24319 0.24522 0.24668 0.24883 0.25454 0.25670 0.25891 0.26200 0.26556 0.26802 0.27219 0.27599 0.27848 0.28141 0.28386 0.28719 0.29030 0.29538 0.29795 0.30170 0.30545 0.30782 0.31420 0.31742 0.32052 0.32516 0.32578 0.32978 0.33393 0.33803 0.34248 0.34778 0.35322 0.35542 0.35866 0.36488 0.37194 0.37522 0.38138 0.38820 0.38984 0.40091 0.41248 0.41378 0.41692 0.43215 0.43638 0.44045 0.45217 0.46929 0.47371 0.48237 0.48544 0.49761 0.49979 0.51693 0.52061 0.52326 0.53202 0.53515 0.53793 0.54325 0.54733 0.55094 0.55542 0.56137 0.56657 0.56816 0.57570 0.57910 0.58582 0.59657 0.59897 0.60358 0.60946 0.61768 0.62599 0.62808 0.63226 0.63346 0.63929 0.65028 0.65680 0.66332 0.66450 0.67252 0.67706 0.68665 0.68722 0.69204 0.69388 0.70281 0.70665 0.70858 0.71242 0.71565 0.72053 0.72987 0.73245 0.73925 0.74334 0.74562 0.74995 0.75976 0.77265 0.78500 0.78902 0.79843 0.82592 0.83016 0.83208 0.83815 0.84938 0.85353 0.85955 0.86185 0.86430 0.87221 0.88528 0.88866 0.89303 0.89567 0.90531 0.91055 0.91910 0.92814 0.93436 0.93893 0.96149 0.97532 0.97758 0.98187 0.99333 1.00386 1.00663 1.01161 1.01906 1.02410 1.03523 1.04810 1.06103 1.06989 1.07809 1.07947 1.08439 1.09047 1.09708 1.10592 1.10920 1.12084 1.13188 1.13731 1.14035 1.14528 1.15546 1.16551 1.18190 1.18609 1.20393 1.21116 1.22813 1.23578 1.23768 1.24897 1.25571 1.26596 1.27465 1.31410 1.31934 1.34689 1.35978 1.37031 1.37711 1.40380 1.41233 1.44270 1.45084 1.46290 1.49195 1.49685 1.50925 1.51337 1.51875 1.52859 1.53081 1.53174 1.55226 1.55762 1.55847 1.56299 1.56430 1.56567 1.56936 1.57102 1.57386 1.59126 1.59742 1.60873 1.62552 1.64897 1.65414 1.66049 1.66136 1.66164 1.66396 1.67089 1.68065 1.68595 1.71674 1.73481 1.74084 1.74533 1.76392 1.76816 1.77878 1.77937 1.78182 1.79766 1.80120 1.81181 1.82088 1.84478 1.85086 1.85770 1.87153 1.87554 1.89657 1.90211 1.90985 1.91740 1.92479 1.92586 1.93331 1.94153 1.94946 1.96266 1.96759 1.96910 1.97977 1.98951 2.00076 2.00313 2.01173 2.01716 2.02578 2.04386 2.05003 2.07174 2.07542 2.08161 2.08442 2.10336 2.14546 2.16355 2.17949 2.19158 2.20067 2.22169 2.24106 2.24965 2.26119 2.27409 2.27633 2.35146 2.35728 2.39067 2.39591 2.39649 2.41229 2.41377 2.41494 2.41993 2.44499 2.45145 2.45648 2.46279 2.46926 2.49312 2.50306 2.51493 2.55657 2.59603 2.61501 2.61680 2.62007 2.63726 2.64092 2.64422 2.66298 2.67891 2.68446 2.69031 2.69216 2.69628 2.70145 2.70799 2.72116 2.72467 2.73351 2.73717 2.75237 2.76436 2.77511 2.78271 2.78702 2.79324 2.80483 2.80841 2.81232 2.82223 2.82499 2.82712 2.83694 2.84264 2.85986 2.86586 2.87483 2.88469 2.88856 2.89443 2.91858 2.92868 2.93115 2.93497 2.94980 2.99123 3.00933 3.01840 3.04151 3.06116 3.06487 3.07339 3.09252 3.10600 3.11675 3.13879 3.15161 3.19175 3.19710 3.20262 3.27324 3.27553 3.31488 3.33920 3.34635 3.35069 3.35725 3.36136 3.38548 3.39779 3.42900 3.43371 3.48645 3.51063 3.53169 3.55859 3.56766 3.62318 3.63530 3.65413 3.66212 3.69168 3.80847 3.81486 3.82295 3.86131 3.86850 3.89328 3.90032 3.90912 3.90988 3.99616 4.02234 4.05178 4.05844 4.09380 4.10514 4.15105 4.15402 4.15488 4.18012 4.20621 4.26238 4.79979 4.81078 4.84599 4.84744 4.98173 5.03618 5.04249 5.04915 5.05879 5.11455 5.24921 5.26735 5.40719 5.46511 5.71731 5.76882 5.86929 5.91038 23.60759 23.62636 23.83388 23.84842 23.85823 23.93686 23.94758 23.95131 23.95749 23.97690 24.06554 24.06936 24.09301 24.09873 24.18742 24.19280 35.62788 35.63760 49.91161 49.93748 50.01248 50.01351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.032636 -0.127337 -0.367906 -0.450217 -0.405040 -0.313477 0.131126 -0.661908 -0.358759 0.553494 0.552428 -0.660270 0.164244 -0.771346 0.614726 0.063194 0.301461 -0.275526 -0.429667 -0.147669 0.015264 -0.501119 0.164991 0.173474 0.170683 0.173910 0.372242 0.373403 0.162039 0.168289 0.168069 0.167421 0.164084 0.183392 0.182619 0.169420 0.156298 0.156605 -0.00000 -0.9785 -4.0323 -4.1564 5.8731 -101.0491 -124.1828 -125.4993 -14.1338 8.5331 1.7063 15.8613 -7.2724 -8.5889 -14.1338 8.5331 1.7063 45.6239 25.2695 -9.1572 31.6741 -166.0712 -33.0167 -20.9338 -15.5489 -0.1306 -8.9282 -13567.1737 -1425.7074 -513.9151 -444.9716 74.1388 -110.2658 27.5157 35.8039 9.9391 -2980.6698 -2545.4087 -360.1970 -1.6702 38.1319 4.1593 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Electronicspectrum desmedipham CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1316324 RMSD=7.237e-09 PG=C01 [X(C16H16N2O4)] 0 1.1597790043 0.4464002256 1.1518209047 0 -5.4048928949 -1.280089896 -0.2028006542 0 2.0459350586 0.5885582804 -0.9498540066 0 -5.2779650403 0.9837657901 -0.3517793117 0 -3.419705643 -0.3264352781 0.0558260824 0 3.2853731928 -0.1250690286 0.8629823436 0 -2.3780936236 0.6118777384 0.1809383569 0 -0.0586714509 0.9769534954 0.6984750072 0 -1.1256646433 0.1074320716 0.5630411625 0 -2.5220713323 1.9839118118 -0.062618283 0 -0.1762396567 2.3420305668 0.4690734408 0 -1.4222104641 2.8289827812 0.0845647616 0 4.5521511385 -0.4230339281 0.3130668024 0 5.5083958953 -0.9525379041 1.1922027708 0 4.8889116426 -0.2128502564 -1.029402846 0 2.1767079668 0.3260969861 0.231627019 0 -4.7434770762 -0.1026301006 -0.1815939205 0 6.7824144078 -1.2694815939 0.7345442896 0 6.1713508011 -0.5372309435 -1.4735116198 0 7.123503421 -1.0649330832 -0.6037537637 0 -6.8425331325 -1.2155321015 -0.4422831565 0 -7.3630103015 -2.6338888208 -0.4130733044 0 -0.9839426135 -0.9498547439 0.755066851 0 -3.4756544888 2.3878421979 -0.3622271443 0 0.6823910232 2.9907240207 0.586555907 0 -1.5458742803 3.8887677472 -0.1051433049 0 -3.1657246618 -1.296777147 0.1948961369 0 3.1806045774 -0.2947960778 1.8559095621 0 5.2462664987 -1.1136932415 2.2327994236 0 4.1667358629 0.1977790249 -1.7174997202 0 7.5087563779 -1.6786166514 1.4274926745 0 6.4211981877 -0.370783378 -2.5153820849 0 8.1161229747 -1.3129475771 -0.9608078728 0 -7.0096955684 -0.740238178 -1.4107002458 0 -7.2948605511 -0.59983661 0.3374391254 0 -8.4414098405 -2.6226975683 -0.591019397 0 -7.1793042284 -3.0986065325 0.5586802887 0 -6.892252522 -3.2401589017 -1.1907661238 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1598,.4464,1.1518;-5.4049,-1.2801,-.2028;2.0459,.5886,-.9499;-5.278,.9838,-.3518;-3.4197,-.3264,.0558;3.2854,-.1251,.863;-2.3781,.6119,.1809;-.0587,.977,.6985;-1.1257,.1074,.563;-2.5221,1.9839,-.0626;-.1762,2.342,.4691;-1.4222,2.829,.0846;4.5522,-.423,.3131;5.5084,-.9525,1.1922;4.8889,-.2129,-1.0294;2.1767,.3261,.2316;-4.7435,-.1026,-.1816;6.7824,-1.2695,.7345;6.1714,-.5372,-1.4735;7.1235,-1.0649,-.6038;-6.8425,-1.2155,-.4423;-7.363,-2.6339,-.4131;-.9839,-.9499,.7551;-3.4757,2.3878,-.3622;.6824,2.9907,.5866;-1.5459,3.8888,-.1051;-3.1657,-1.2968,.1949;3.1806,-.2948,1.8559;5.2463,-1.1137,2.2328;4.1667,.1978,-1.7175;7.5088,-1.6786,1.4275;6.4212,-.3708,-2.5154;8.1161,-1.3129,-.9608;-7.0097,-.7402,-1.4107;-7.2949,-.5998,.3374;-8.4414,-2.6227,-.591;-7.1793,-3.0986,.5587;-6.8923,-3.2402,-1.1908; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF19 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 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1002 A 1002 1452 1134 79 79 1605.3117128420 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0314236785 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.921754 0.000000 2.285283 7.717822 0.000000 6.632807 2.272300 7.358899 0.000000 4.771809 2.217502 5.632214 2.309956 0.000000 2.219945 8.831234 2.309079 8.719858 6.756488 0.000000 3.672402 3.590029 4.566319 2.971758 1.407494 5.751794 0.000000 1.404148 5.872702 2.701334 5.323918 3.661744 3.524791 2.404339 0.000000 2.384285 4.563280 3.546742 4.341250 2.389170 4.427333 1.403227 1.383071 0.000000 4.170711 4.357065 4.858074 2.945990 2.481427 6.247475 1.400902 2.767954 2.421276 0.000000 2.417541 6.396091 3.166399 5.342872 4.220374 4.269017 2.815069 1.389202 2.429747 2.431845 0.000000 3.671839 5.729644 4.256472 4.296751 3.734632 5.611925 2.416310 2.380365 2.779158 1.394812 1.391910 0.000000 3.601057 10.007167 2.983187 9.952502 7.976591 1.412769 7.008337 4.834065 5.708018 7.481922 5.479744 6.805940 0.000000 4.568274 11.006961 4.353392 11.067011 9.021882 2.394769 8.103503 5.912609 6.747603 8.642090 6.610006 7.972457 1.402733 0.000000 4.370215 10.381940 2.954843 10.259456 8.379961 2.481968 7.413128 5.373990 6.230055 7.789936 5.867589 7.093936 1.399932 2.422071 0.000000 1.376726 7.762038 1.217327 7.506333 5.637069 1.353255 4.564040 2.374549 3.326156 4.991338 3.107528 4.386146 2.492099 3.695640 3.039195 0.000000 6.076830 1.350678 6.867611 1.222660 1.363388 8.096547 2.497397 4.887476 3.699618 3.049993 5.221053 4.438018 9.314293 10.378370 9.670255 6.945756 0.000000 5.893420 12.223305 5.359454 12.317060 10.268069 3.681776 9.368079 7.200571 8.028887 9.889059 7.844512 9.194333 2.422435 1.390334 2.795234 4.900136 11.620974 0.000000 5.742452 11.669446 4.308210 11.604247 9.714508 3.736034 8.783545 6.769303 7.603261 9.160915 7.235723 8.451105 2.413858 2.778133 1.395387 4.428318 10.999609 2.405224 0.000000 6.397826 12.536657 5.351217 12.572075 10.589603 4.214962 9.680278 7.579494 8.413360 10.130419 8.126783 9.416241 2.804362 2.417988 2.429120 5.206113 11.913416 1.396146 1.393393 0.000000 8.327075 1.458879 9.083900 2.700551 3.571324 10.269728 4.864057 7.220049 5.953444 5.389525 7.610932 6.783478 11.447158 12.461387 11.788845 9.174829 2.390093 13.675783 13.072287 13.967782 0.000000 9.196467 2.389814 9.959947 4.175954 4.592805 11.014108 5.978064 8.223569 6.882741 6.699372 8.785649 8.086020 12.140273 13.079639 12.504035 10.009165 3.650042 14.257338 13.736791 14.572476 1.511121 0.000000 2.588916 4.535567 3.801793 4.837626 2.609699 4.349595 2.170781 2.138205 1.083889 3.411955 3.401571 3.862805 5.578641 6.507039 6.182065 3.448442 3.966008 7.772959 7.505667 8.221333 5.985592 6.700226 0.000000 5.248693 4.147421 5.837009 2.284702 2.746853 7.316239 2.157248 3.845968 3.402770 1.078075 3.402837 2.147291 8.532450 9.710178 8.784913 6.045879 2.800438 10.945634 10.141781 11.149984 4.932199 6.350740 4.312447 0.000000 2.649718 7.477831 3.160729 6.358789 5.302114 4.069410 3.897435 2.148714 3.403379 3.421064 1.082521 2.169678 5.167551 6.261505 5.528926 3.075580 6.292769 7.441877 6.842443 7.704098 8.681911 9.867320 4.281732 4.307319 0.000000 4.555262 6.451252 4.950355 4.735860 4.615744 6.355242 3.392999 3.366933 3.862842 2.140852 2.144299 1.083709 7.480137 8.653559 7.686611 5.163686 5.114857 9.832243 9.000970 9.997293 7.363568 8.745224 4.946514 2.458235 2.500019 0.000000 4.760709 2.274273 5.659182 3.156151 1.012625 6.590592 2.064830 3.882940 2.503833 3.353136 4.717321 4.480392 7.768076 8.738048 8.218940 5.583606 2.014208 9.962803 9.515328 10.322781 3.732495 4.446875 2.279105 3.739367 5.774431 5.440939 0.000000 2.264696 8.883685 3.152792 8.834931 6.841447 1.012763 5.875943 3.667412 4.514117 6.433799 4.488271 5.837942 2.068320 2.508335 3.354110 2.007887 8.184095 3.896217 4.482007 4.710574 10.324376 11.035735 4.357110 7.511489 4.318214 6.609655 6.636176 0.000000 4.505750 10.927352 4.823802 11.038063 8.969842 2.588219 8.081992 5.904856 6.699309 8.672437 6.667558 8.039166 2.155036 1.085138 3.403114 3.936988 10.326980 2.151462 3.863267 3.401827 12.381660 12.973261 6.405157 9.750221 6.354944 8.753500 8.657261 2.253796 0.000000 4.163725 9.802780 2.289058 9.575246 7.808558 2.745891 6.827176 4.929312 5.763552 7.118219 5.314165 6.434826 2.158044 3.404357 1.078718 2.788507 9.046610 3.873906 2.149012 3.402550 11.172629 11.943823 5.827533 8.064693 5.024925 6.989779 7.723725 3.739564 4.300024 0.000000 6.700836 13.022251 6.374502 13.181591 11.096898 4.535322 10.224973 8.052918 8.859485 10.782024 8.726015 10.093764 3.399992 2.141026 3.879226 5.820628 12.457533 1.084039 3.392232 2.156615 14.479987 15.015648 8.550391 11.848901 8.313193 10.739231 10.752192 4.564143 2.467087 4.957917 0.000000 6.465191 12.084341 4.744907 11.974406 10.171355 4.615964 9.255447 7.357580 8.164589 9.567795 7.732562 8.860998 3.390603 3.862361 2.140322 5.103665 11.409139 3.391188 1.084261 2.151604 13.451316 14.126066 8.115865 10.497323 7.338641 9.350255 10.005607 5.442004 4.947485 2.458146 4.294121 0.000000 7.479922 13.542287 6.361055 13.603213 11.622482 5.298435 10.730197 8.650094 9.473660 11.173505 9.174241 10.451229 3.888007 3.400822 3.410251 6.275748 12.939913 2.157519 2.155630 1.083648 14.967957 15.545046 9.267538 12.182916 8.727903 11.006552 11.340899 5.773203 4.298245 4.295642 2.491302 2.485386 0.000000 8.643780 2.079868 9.164198 2.663155 3.899995 10.561085 5.080676 7.464188 6.263866 5.420064 7.728522 6.796701 11.693942 12.787603 11.916391 9.392780 2.655747 13.967980 13.182759 14.159940 1.091641 2.169333 6.406574 4.834628 8.779368 7.279115 4.202831 10.710340 12.791527 11.219921 14.823000 13.481310 15.143341 0.000000 8.557965 2.080044 9.503677 2.655313 3.894981 10.603912 5.066295 7.414786 6.213703 5.441996 7.703679 6.805055 11.848356 12.836604 12.266308 9.517308 2.650692 14.098787 13.587579 14.456534 1.091626 2.169166 6.334399 4.899193 8.751613 7.307140 4.189965 10.589342 12.693948 11.671639 14.882844 14.011471 15.482002 1.776801 0.000000 10.229354 3.342715 10.973848 4.803249 5.559563 12.077653 6.915360 9.213609 7.893389 7.519217 9.699761 8.913271 13.209410 14.162147 13.553487 11.050636 4.493671 15.341223 14.787182 15.642676 2.135098 1.093040 7.760423 7.058086 10.776870 9.496508 5.496233 12.102802 14.057152 12.968785 16.105076 15.154914 16.613371 2.503065 2.503713 0.000000 9.080705 2.652431 10.048677 4.594539 4.698125 10.883198 6.079639 8.205678 6.850201 6.921548 8.868567 8.276789 12.035201 12.883505 12.509654 9.968476 3.931556 14.082124 13.745197 14.493357 2.159007 1.092710 6.560351 6.683279 9.944193 8.999977 4.414493 10.810729 12.693989 12.032447 14.782095 14.207904 15.474092 3.077195 2.511205 1.772346 0.000000 9.160439 2.651450 9.726680 4.599061 4.701315 10.840006 6.090763 8.249309 6.894617 6.903775 8.889361 8.269360 11.881586 12.833076 12.164969 9.848220 3.934432 13.949441 13.343294 14.195690 2.159123 1.092695 6.628717 6.635813 9.967848 8.976855 4.425359 10.927939 12.790086 11.593019 14.720148 13.683417 15.133353 2.512323 3.077143 1.772242 1.778482 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2318,.5458,-1.057;5.3621,-1.2645,.0173;-2.081,.4875,1.0639;5.2296,.975,.3783;3.3692,-.3014,-.1171;-3.3498,-.0612,-.7857;2.3221,.639,-.1364;-.0074,1.0384,-.5774;1.065,.1656,-.5419;2.4655,1.9832,.2312;.1093,2.3768,-.2242;1.3601,2.8325,.1822;-4.6056,-.4156,-.244;-5.5753,-.8662,-1.1518;-4.9192,-.3328,1.1178;-2.2318,.3352,-.1344;4.6962,-.0937,.1171;-6.8399,-1.2309,-.7036;-6.1924,-.7037,1.552;-7.1579,-1.1534,.6536;6.8035,-1.2149,.2368;7.3285,-2.6217,.0669;.9237,-.87,-.8289;3.4227,2.3626,.5504;-.7537,3.0291,-.266;1.4833,3.8707,.4675;3.1163,-1.2559,-.3413;-3.2621,-.1374,-1.7918;-5.3311,-.9286,-2.2073;-4.1864,.016,1.8285;-7.5769,-1.5778,-1.4189;-6.4243,-.6361,2.609;-8.1431,-1.4387,1.0032;6.9861,-.8307,1.2422;7.2397,-.5271,-.49;8.4099,-2.6214,.2264;7.1293,-2.9951,-.9405;6.8739,-3.3,.7929; 0.7711613 0.0810526 0.0768074 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 1.06D-06 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 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= 1058 1058 1058 1058 1058 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13666696135 -1030.20367431443 -0.067007353089 -1030.20373181107 -0.000057496639 -1030.20399263085 -0.000260819780 -1030.20400809160 -0.000015460745 -1030.20401211226 -0.000004020661 -1030.20401235893 -0.000000246667 -1030.20401237497 -0.000000016042 -1030.20401237616 -0.000000001196 -1030.20401237643 -0.000000000264 -1030.20401237626 0.000000000173 -1030.20401237629 -0.000000000034 -1030.20401238 12 1.025558978006e+03 -5.615279042502e+03 1.954220664966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772273242 LenY= 3770986152 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. PT23967.400S 2022-09-10T20:09:40.000 -19.18428 -19.17155 -19.12082 -19.11496 -14.36535 -14.36203 -10.34280 -10.33572 -10.24556 -10.23645 -10.23094 -10.22403 -10.18347 -10.18331 -10.17845 -10.17787 -10.17752 -10.17737 -10.17672 -10.17535 -10.17191 -10.15844 -1.12794 -1.11797 -1.04027 -1.02723 -0.96325 -0.95877 -0.86546 -0.85476 -0.78307 -0.77271 -0.75455 -0.75342 -0.74358 -0.67393 -0.66390 -0.63151 -0.62414 -0.61535 -0.59733 -0.57303 -0.56186 -0.55935 -0.53764 -0.51885 -0.50481 -0.50184 -0.49855 -0.49458 -0.47613 -0.47074 -0.45535 -0.45239 -0.44743 -0.44039 -0.43886 -0.43118 -0.42372 -0.41809 -0.39471 -0.39258 -0.39010 -0.38487 -0.37326 -0.36697 -0.36394 -0.36054 -0.35199 -0.33560 -0.32829 -0.32301 -0.31456 -0.30758 -0.30080 -0.26450 -0.26413 -0.23602 -0.23522 -0.02758 -0.02656 -0.02127 -0.02035 0.00150 0.00833 0.01821 0.02237 0.02627 0.02932 0.03409 0.03578 0.03827 0.03971 0.04558 0.04688 0.04737 0.04958 0.05272 0.05889 0.06096 0.06841 0.07451 0.07509 0.08005 0.08074 0.08358 0.08954 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0.51183 0.51388 0.51870 0.52008 0.52644 0.53120 0.53242 0.53614 0.53945 0.54653 0.54929 0.55133 0.55649 0.56092 0.56344 0.56818 0.57049 0.57200 0.57564 0.57624 0.58110 0.58293 0.58506 0.59053 0.59275 0.59467 0.60039 0.60221 0.60722 0.61224 0.61444 0.61743 0.62305 0.62763 0.62854 0.63288 0.63326 0.63768 0.64487 0.64889 0.65275 0.65676 0.66275 0.66642 0.66751 0.67379 0.67553 0.68259 0.68353 0.68986 0.69338 0.69547 0.69827 0.70045 0.70288 0.70917 0.70992 0.71455 0.71953 0.72311 0.72453 0.72712 0.73097 0.74449 0.74629 0.75240 0.75635 0.76663 0.77262 0.77607 0.78033 0.78404 0.78571 0.79344 0.79668 0.80058 0.80235 0.82370 0.82620 0.83077 0.83667 0.83875 0.84288 0.84699 0.85266 0.85765 0.85825 0.86828 0.87255 0.87603 0.88039 0.89197 0.90440 0.91013 0.91618 0.92282 0.93307 0.93649 0.94439 0.94761 0.95885 0.96413 0.96894 0.97442 0.97681 0.98241 0.98691 0.99661 1.00824 1.01873 1.02086 1.02734 1.03216 1.03887 1.04668 1.05333 1.06030 1.06594 1.07251 1.07481 1.08032 1.08806 1.09550 1.10617 1.10953 1.11169 1.11592 1.12110 1.12152 1.12211 1.12448 1.13512 1.14133 1.14666 1.15324 1.15639 1.16181 1.16257 1.17449 1.17636 1.18534 1.18663 1.19054 1.19679 1.19894 1.20314 1.20619 1.20910 1.21414 1.21651 1.22495 1.23190 1.23457 1.23737 1.24198 1.24611 1.25170 1.25339 1.25674 1.25972 1.26278 1.26589 1.26971 1.27068 1.27736 1.27930 1.28494 1.28775 1.29458 1.29770 1.30061 1.30370 1.31214 1.31465 1.31784 1.31898 1.32495 1.33528 1.33789 1.33894 1.34494 1.34679 1.34872 1.35340 1.35801 1.36436 1.36846 1.37305 1.37631 1.37878 1.38418 1.39495 1.39672 1.40688 1.40999 1.41524 1.42281 1.42865 1.43291 1.43955 1.45078 1.45721 1.46239 1.46719 1.47226 1.47561 1.48182 1.48304 1.48777 1.48988 1.49386 1.49789 1.49961 1.50722 1.51283 1.51725 1.52468 1.52794 1.52986 1.54266 1.55178 1.55881 1.56640 1.56916 1.58155 1.58723 1.59671 1.60508 1.61503 1.61877 1.62660 1.63242 1.63992 1.64741 1.65423 1.67359 1.68825 1.69353 1.69691 1.70960 1.71865 1.72558 1.73406 1.74471 1.75238 1.76140 1.77742 1.78352 1.81103 1.81625 1.83900 1.85600 1.86254 1.86918 1.87043 1.88440 1.89208 1.89705 1.90725 1.91265 1.91410 1.92760 1.92793 1.96508 1.97086 1.98067 1.98523 1.99388 2.00543 2.00717 2.01367 2.01891 2.02622 2.03823 2.04162 2.04496 2.05368 2.05720 2.06710 2.07932 2.08335 2.10278 2.12000 2.12571 2.13401 2.14206 2.14673 2.15774 2.16205 2.16678 2.18096 2.20984 2.21996 2.22423 2.25862 2.26933 2.27871 2.29410 2.31731 2.33123 2.34221 2.36500 2.37158 2.37657 2.38511 2.39064 2.40151 2.43025 2.43637 2.44133 2.45032 2.45585 2.45804 2.47151 2.47602 2.48846 2.49144 2.50188 2.55265 2.56004 2.58342 2.59152 2.60955 2.61818 2.62361 2.63230 2.65467 2.67330 2.69923 2.70182 2.71261 2.73297 2.74723 2.75435 2.75944 2.76514 2.78057 2.78394 2.78767 2.79759 2.80099 2.80552 2.81165 2.82063 2.82906 2.83689 2.84146 2.85134 2.85875 2.85974 2.86656 2.86719 2.87545 2.87780 2.88456 2.89093 2.89339 2.89795 2.90180 2.90833 2.91423 2.92316 2.92758 2.92837 2.95263 2.96113 2.96619 2.97260 2.97454 2.98988 2.99786 3.01171 3.01540 3.02016 3.03620 3.04210 3.04638 3.05107 3.05969 3.06707 3.07014 3.08252 3.08947 3.10185 3.11465 3.12287 3.12927 3.14206 3.17296 3.17987 3.20069 3.20353 3.20672 3.21035 3.21680 3.23345 3.23992 3.24466 3.24612 3.25521 3.26223 3.26297 3.27220 3.28063 3.28175 3.30635 3.31394 3.31433 3.32158 3.33154 3.33851 3.35132 3.35466 3.36828 3.36981 3.37345 3.38291 3.39182 3.39745 3.40013 3.40351 3.41013 3.42639 3.43593 3.45014 3.46312 3.47941 3.49307 3.50049 3.50919 3.51534 3.52163 3.53457 3.54842 3.55766 3.57015 3.57563 3.58075 3.60089 3.60381 3.60758 3.61392 3.62428 3.63189 3.63377 3.64412 3.65759 3.66194 3.66568 3.67873 3.68432 3.69642 3.70632 3.71771 3.72743 3.73692 3.74271 3.75299 3.75983 3.76357 3.78081 3.78400 3.78523 3.79687 3.80720 3.81102 3.82118 3.82417 3.83240 3.85853 3.87570 3.88491 3.88903 3.89390 3.90199 3.91891 3.93747 3.95643 3.97884 3.98358 3.99744 4.02781 4.03834 4.04374 4.05769 4.07442 4.07932 4.09089 4.10359 4.11195 4.13233 4.14328 4.15489 4.16404 4.17830 4.18617 4.19049 4.21052 4.22204 4.23962 4.24206 4.25186 4.25783 4.27708 4.28738 4.29649 4.30005 4.30779 4.31354 4.31848 4.32741 4.33075 4.33440 4.35104 4.35454 4.35814 4.36655 4.37251 4.39567 4.40874 4.42008 4.43329 4.44741 4.45424 4.45919 4.46066 4.46931 4.48119 4.48450 4.49607 4.50701 4.52796 4.53504 4.54413 4.55197 4.55332 4.55571 4.56768 4.57412 4.58590 4.60095 4.61238 4.64165 4.64876 4.65918 4.66282 4.66859 4.67886 4.68853 4.69844 4.72750 4.73453 4.74359 4.74883 4.76120 4.79077 4.81612 4.83287 4.85097 4.87080 4.90766 4.91682 4.93306 4.97936 4.99109 5.01849 5.04515 5.05032 5.08489 5.10505 5.12230 5.12857 5.16352 5.16692 5.19366 5.20619 5.21369 5.22972 5.23260 5.27117 5.32062 5.33203 5.34502 5.36332 5.38366 5.39815 5.41715 5.45445 5.46839 5.50009 5.51344 5.55651 5.57439 5.58116 5.58873 5.59928 5.60936 5.62211 5.63921 5.69377 5.69771 5.73883 5.74273 5.76735 5.80830 5.85929 5.88434 5.90129 5.91704 5.92576 5.94953 5.96950 5.99452 5.99585 6.00540 6.03366 6.05120 6.07661 6.08772 6.10526 6.19301 6.22307 6.28941 6.30225 6.32043 6.34190 6.38119 6.41231 6.42197 6.59840 6.67642 6.68723 6.73839 6.79830 6.98883 7.03650 7.08002 7.08380 7.09357 7.11567 7.13363 7.13741 7.14018 7.15422 7.16617 7.18261 7.18998 7.19367 7.22939 7.23330 7.24447 7.29630 7.30654 7.31554 7.32069 7.32779 7.33530 7.34278 7.35469 7.36436 7.37312 7.37674 7.39582 7.41485 7.42536 7.43021 7.43815 7.44836 7.45235 7.48071 7.48834 7.50507 7.50835 7.54754 7.59143 7.59355 7.62179 7.62666 7.64626 7.64934 7.68137 7.72460 7.77538 7.85505 7.85844 7.88040 7.90545 7.93119 7.94610 7.94940 7.95958 7.96243 7.97128 7.97767 8.00509 8.01153 8.05675 8.09197 8.11290 8.15572 8.21946 8.22088 8.27494 8.28025 8.29175 8.30481 8.30790 8.31427 8.36138 8.44342 8.44956 8.47317 8.48164 8.56846 8.62021 8.71145 9.37962 9.38158 10.33525 10.33796 10.61993 10.62125 10.81045 10.81688 11.23721 11.24633 11.40607 11.40999 14.37762 14.39801 14.40642 14.43021 14.45748 14.46852 14.48869 14.50053 14.51615 14.59086 14.66713 14.67842 14.80452 14.83969 14.97967 14.99568 15.09227 15.11597 15.19127 15.20322 24.00221 24.11112 24.25601 24.51710 24.94520 24.95646 24.98522 25.00700 25.15944 25.18238 25.36972 25.38113 25.40954 25.43171 25.79504 25.80926 36.15257 36.16552 50.22964 50.23928 50.47459 50.49146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.724619 -0.593785 -0.757085 -0.806014 -0.943421 -0.912901 0.916443 0.573624 -0.977675 -0.358405 0.038600 0.083558 0.732803 -0.727131 0.041135 1.085747 1.243550 -0.067915 -0.143058 -0.310656 0.157553 -0.453451 0.164601 0.183315 0.169256 0.158967 0.302691 0.309429 0.153217 0.179480 0.156094 0.155260 0.157645 0.169657 0.169430 0.161401 0.156086 0.156575 -0.00000 -0.9657 -4.1140 -4.2487 5.9924 -102.0924 -123.9209 -125.0634 -14.5726 8.5157 1.5936 14.9332 -6.8954 -8.0378 -14.5726 8.5157 1.5936 45.6773 23.7900 -9.6228 32.0673 -165.3596 -34.5110 -19.8336 -15.1925 -0.3164 -8.7788 -13650.2274 -1427.3671 -513.3691 -459.6488 72.9622 -111.7485 26.6533 36.3987 9.4109 -2970.6381 -2545.9630 -359.3090 -1.5622 37.6994 2.9966 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Single Point desmedipham CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.2040124 RMSD=1.751e-09 Dipole=0.3594287,-1.7655699,1.5204745 Quadrupole=10.7633808,-4.8404395,-5.9229413,10.2738887,7.6156309,-0.8770392 PG=C01 [X(C16H16N2O4)] 0 1.1597790043 0.4464002256 1.1518209047 0 -5.4048928949 -1.280089896 -0.2028006542 0 2.0459350586 0.5885582804 -0.9498540066 0 -5.2779650403 0.9837657901 -0.3517793117 0 -3.419705643 -0.3264352781 0.0558260824 0 3.2853731928 -0.1250690286 0.8629823436 0 -2.3780936236 0.6118777384 0.1809383569 0 -0.0586714509 0.9769534954 0.6984750072 0 -1.1256646433 0.1074320716 0.5630411625 0 -2.5220713323 1.9839118118 -0.062618283 0 -0.1762396567 2.3420305668 0.4690734408 0 -1.4222104641 2.8289827812 0.0845647616 0 4.5521511385 -0.4230339281 0.3130668024 0 5.5083958953 -0.9525379041 1.1922027708 0 4.8889116426 -0.2128502564 -1.029402846 0 2.1767079668 0.3260969861 0.231627019 0 -4.7434770762 -0.1026301006 -0.1815939205 0 6.7824144078 -1.2694815939 0.7345442896 0 6.1713508011 -0.5372309435 -1.4735116198 0 7.123503421 -1.0649330832 -0.6037537637 0 -6.8425331325 -1.2155321015 -0.4422831565 0 -7.3630103015 -2.6338888208 -0.4130733044 0 -0.9839426135 -0.9498547439 0.755066851 0 -3.4756544888 2.3878421979 -0.3622271443 0 0.6823910232 2.9907240207 0.586555907 0 -1.5458742803 3.8887677472 -0.1051433049 0 -3.1657246618 -1.296777147 0.1948961369 0 3.1806045774 -0.2947960778 1.8559095621 0 5.2462664987 -1.1136932415 2.2327994236 0 4.1667358629 0.1977790249 -1.7174997202 0 7.5087563779 -1.6786166514 1.4274926745 0 6.4211981877 -0.370783378 -2.5153820849 0 8.1161229747 -1.3129475771 -0.9608078728 0 -7.0096955684 -0.740238178 -1.4107002458 0 -7.2948605511 -0.59983661 0.3374391254 0 -8.4414098405 -2.6226975683 -0.591019397 0 -7.1793042284 -3.0986065325 0.5586802887 0 -6.892252522 -3.2401589017 -1.1907661238