Gaussian 16 GINC-BELVIS14 APULGAR Optimization dimoxystrobin CONF35 water EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 87 87 660 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H22N2O3)] C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 304.21489999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2167,-.3917,-1.657;-3.3433,-.2657,-.9647;-1.0818,-2.5249,1.4809;-2.6015,-1.0724,-.1785;.1742,-.7158,1.9459;-.8357,1.626,-.7229;-.364,.8656,-1.9366;-1.4434,1.0052,.3714;1.4441,-.4625,-1.0821;1.9494,-1.7618,-.9229;2.1693,.6428,-.6594;-.6893,3.0095,-.7106;3.4097,.4853,-.0367;-1.8783,1.7735,1.4497;3.1816,-1.8971,-.3033;-1.6738,-.4575,.4412;3.9063,-.7968,.1442;-1.1373,3.7716,.3573;-1.7314,3.1513,1.4458;1.1816,-2.9557,-1.4051;4.1791,1.6937,.4081;-.8368,-1.3312,1.3304;1.1262,-1.4395,2.754;-4.3489,-1.0114,-1.6358;-1.2141,.6449,-2.5849;.3224,1.4899,-2.5175;1.7863,1.6466,-.7918;-.2076,3.4963,-1.5503;-2.3419,1.2848,2.2978;3.5867,-2.8925,-.1636;4.8619,-.9439,.6322;-1.0111,4.846,.3427;-2.0764,3.7335,2.2897;1.7325,-3.8716,-1.1956;.2057,-3.0455,-.9263;1.0041,-2.919,-2.4816;5.0207,1.419,1.0426;4.5779,2.2446,-.4459;3.5489,2.3866,.9665;.3905,.2399,1.7094;1.5885,-2.2574,2.2016;.6585,-1.8499,3.6483;1.9053,-.7515,3.0648;-5.034,-1.485,-.9308;-3.9162,-1.7708,-2.2888;-4.8997,-.2943,-2.2402; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605241/Gau-17087.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605241/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water/CO #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 dimoxystrobin CONF35 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 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 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 -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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4129 1.3572 1.3488 1.4204 1.2278 1.2739 1.334 1.4434 1.008 1.5079 1.3972 1.3913 1.0917 1.0946 1.3937 1.4824 1.4032 1.3878 1.3858 1.4992 1.3968 1.0825 1.3862 1.0835 1.3868 1.5 1.3856 1.083 1.3914 1.0837 1.5015 1.0831 1.3866 1.0819 1.0817 1.0892 1.0907 1.0916 1.0892 1.0917 1.0905 1.0899 1.0895 1.0849 1.0912 1.091 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.1286 110.535 113.2895 121.7974 119.4587 117.7211 122.8465 118.4033 118.7286 114.7105 104.9318 110.7822 109.6522 109.6163 106.7653 119.788 122.8821 117.3237 114.9618 124.0568 120.9788 117.4718 121.0983 121.4299 120.664 121.0875 118.2447 121.2971 119.1191 119.5818 118.7075 119.7948 121.4951 120.8559 119.3863 119.7569 121.9853 118.6621 119.3524 124.5099 114.4032 121.0259 120.1737 120.0198 119.8063 119.8202 119.8594 120.3162 119.5037 119.9466 120.5494 110.4089 112.4958 111.9402 107.3924 107.4746 106.8683 111.4652 111.223 111.5471 107.5027 107.9656 106.9166 122.9004 121.8053 115.2919 111.8503 111.4234 108.4269 108.3914 108.4531 108.1893 111.5388 111.5581 105.9601 109.4789 109.1027 109.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -72.0953 167.516 52.649 -176.5151 4.0752 179.4363 61.1975 -61.5812 179.8056 2.4898 179.6663 5.2191 -175.3362 173.3857 -7.1696 54.7983 -66.7013 174.3402 -113.565 124.9354 5.9769 -38.3699 79.3738 -163.7257 143.3451 -98.9112 17.9893 -178.7799 0.2937 -0.5002 178.5734 178.1069 -2.4083 -0.25 179.2348 0.8032 -179.5506 -178.3211 1.325 -76.8583 106.1424 102.2368 -74.7625 -178.0464 1.8973 1.3831 -178.6732 177.937 -1.3451 -1.4387 179.2792 -0.299 179.5426 179.7574 -0.4009 179.8974 -60.1498 60.2087 -0.1611 119.7918 -119.8497 0.3621 179.7821 179.6643 -0.9157 0.7095 179.9709 -178.773 0.4884 0.713 -179.4721 -178.6967 1.1182 168.8714 -71.17 48.101 -11.7252 108.2334 -132.4956 -0.3449 179.8564 -179.9898 0.2115 -0.7488 179.4359 179.4106 -0.4047 -3.1689 177.3797 174.116 -5.3354 -0.4067 179.3907 -179.6647 0.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 684 A 660 A 1040 684 2185.2171161248 46 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= 660 RedAO= T EigKep= 1.36D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.14D-07 NBFU= 655 Berny optimization. local minimum Step number 25 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00130 0.00453 0.00522 0.00810 0.01010 0.01323 0.01441 0.01558 0.01651 0.01688 0.01725 0.01878 0.01973 0.02147 0.02167 0.02194 0.02216 0.02228 0.02231 0.02233 0.02246 0.02251 0.02263 0.02266 0.02283 0.02359 0.02553 0.02737 0.04426 0.04813 0.05394 0.06423 0.07137 0.07202 0.07220 0.07254 0.07526 0.07737 0.08041 0.09797 0.10262 0.10798 0.11980 0.14423 0.15260 0.15635 0.15848 0.15970 0.15984 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16019 0.16027 0.16042 0.16220 0.16283 0.16369 0.21966 0.22094 0.22215 0.22436 0.23077 0.23566 0.23879 0.24302 0.24458 0.24827 0.24914 0.24980 0.25125 0.25222 0.25417 0.25917 0.28638 0.31154 0.31748 0.32411 0.32986 0.33961 0.34359 0.34565 0.34611 0.34655 0.34686 0.34727 0.34774 0.34813 0.34889 0.34903 0.34978 0.35099 0.35271 0.35432 0.35521 0.35544 0.35596 0.35631 0.35689 0.35776 0.35822 0.36779 0.38741 0.39560 0.41572 0.41880 0.42628 0.42933 0.43584 0.44525 0.46279 0.46753 0.47071 0.47147 0.47416 0.47765 0.47964 0.48810 0.50707 0.56356 0.59483 0.63112 0.79668 0.90864 1.40767 -3.31547662e-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 R40 R41 R42 R43 R44 R45 R46 R47 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.71915 2.60272 2.61426 2.71922 2.34440 2.42229 2.53521 2.75257 1.91057 2.86091 2.65544 2.63959 2.06163 2.06545 2.64459 2.81643 2.66309 2.63247 2.62977 2.84307 2.65193 2.04290 2.63283 2.04995 2.63360 2.85066 2.63146 2.04901 2.64259 2.05099 2.85711 2.04985 2.63313 2.04837 2.04798 2.06252 2.06617 2.06856 2.06348 2.06931 2.06770 2.06439 2.06301 2.05595 2.06440 2.06429 2.05898 2.09487 1.92332 1.96916 2.12060 2.07199 2.06157 2.12941 2.08177 2.07184 1.99503 1.81064 1.92273 1.91577 1.92511 1.88894 2.09322 2.13460 2.05535 2.00516 2.16424 2.11368 2.04973 2.10441 2.12885 2.10577 2.10643 2.07094 2.11603 2.07677 2.09030 2.07024 2.08822 2.12472 2.10588 2.08081 2.09646 2.12789 2.07009 2.08515 2.17684 1.99695 2.10919 2.09894 2.09269 2.09155 2.09149 2.09218 2.09942 2.08761 2.09279 2.10278 1.93148 1.94433 1.94340 1.88941 1.89000 1.86258 1.94273 1.93680 1.93938 1.88390 1.88946 1.86882 2.13907 2.13442 2.00967 1.93390 1.92842 1.89149 1.89815 1.90549 1.90613 1.92977 1.92772 1.83402 1.92786 1.92159 1.92092 -1.20435 2.99313 0.97468 3.08427 -0.04261 3.08988 1.05678 -1.08250 3.12965 0.02401 -3.13936 0.12092 -3.01287 3.00117 -0.13262 0.99736 -1.10767 3.08768 -1.88440 2.29376 0.20593 -0.81488 1.21071 -2.99265 2.34662 -1.91097 0.16885 -3.14073 -0.00406 -0.01893 3.11774 3.12131 -0.03375 -0.00103 3.12709 0.02546 -3.12562 -3.11143 0.02068 -1.26219 1.90250 1.87458 -1.24392 -3.11433 0.00649 0.01302 3.13383 3.11086 -0.02076 -0.01514 3.13642 -0.00123 3.12890 -3.12174 0.00840 -3.13313 -1.03014 1.04694 -0.01327 2.08972 -2.11639 0.00502 -3.14016 3.13684 -0.00833 0.01483 3.14083 -3.11319 0.01281 0.00663 -3.13294 -3.13130 0.01231 3.02681 -1.15784 0.91947 -0.11849 1.98005 -2.22582 -0.01160 3.13381 3.13956 0.00179 -0.00860 3.13098 -3.13864 0.00094 -0.25639 2.87742 2.86436 -0.28501 -0.00845 3.12930 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0.00015 0.00018 0.00013 0.00015 0.00018 0.00013 0.00002 0.00010 0.00002 0.00010 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00010 -0.00011 -0.00027 -0.00018 -0.00020 -0.00010 -0.00002 0.00005 0.00003 0.00011 0.00002 0.00002 -0.00005 -0.00004 0.00000 -0.00002 -0.00007 -0.00010 0.00045 0.00048 0.00048 0.00053 0.00055 0.00056 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00038 0.00029 0.00030 0.00021 0.00002 0.00003 0.00003 0.00004 -0.00003 0.00001 -0.00009 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00007 0.00004 0.00009 0.00002 -0.00005 -0.00011 -0.00021 -0.00022 -0.00021 -0.00001 -0.00008 -0.00009 -0.00002 0.00007 0.00014 -0.00010 -0.00010 -0.00008 -0.00026 -0.00027 -0.00025 0.00003 0.00006 -0.00001 0.00001 0.00004 -0.00003 0.00002 0.00016 0.00004 0.00018 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00004 -0.00016 -0.00017 -0.00027 -0.00020 -0.00014 -0.00007 -0.00004 0.00006 0.00003 0.00012 0.00004 0.00001 -0.00003 -0.00006 -0.00000 -0.00002 -0.00010 -0.00011 0.00046 0.00049 0.00050 0.00056 0.00058 0.00060 0.00001 0.00003 0.00004 0.00006 -0.00003 -0.00003 -0.00006 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00041 0.00043 0.00042 0.00043 0.00045 0.00044 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00032 0.00024 0.00025 0.00018 0.00004 0.00004 0.00004 0.00005 2.71912 2.60273 2.61416 2.71924 2.34441 2.42230 2.53521 2.75255 1.91057 2.86092 2.65547 2.63961 2.06163 2.06546 2.64461 2.81647 2.66308 2.63246 2.62979 2.84306 2.65194 2.04289 2.63282 2.04995 2.63362 2.85066 2.63146 2.04901 2.64260 2.05099 2.85713 2.04985 2.63315 2.04837 2.04798 2.06253 2.06617 2.06857 2.06349 2.06931 2.06771 2.06439 2.06302 2.05595 2.06440 2.06429 2.05898 2.09489 1.92334 1.96916 2.12062 2.07203 2.06155 2.12941 2.08179 2.07182 1.99507 1.81065 1.92274 1.91577 1.92510 1.88889 2.09322 2.13462 2.05533 2.00517 2.16423 2.11369 2.04972 2.10444 2.12883 2.10577 2.10644 2.07093 2.11605 2.07675 2.09031 2.07024 2.08822 2.12472 2.10589 2.08080 2.09646 2.12789 2.07009 2.08515 2.17687 1.99697 2.10915 2.09894 2.09269 2.09155 2.09149 2.09219 2.09940 2.08761 2.09282 2.10275 1.93149 1.94437 1.94340 1.88941 1.88997 1.86257 1.94274 1.93681 1.93939 1.88391 1.88944 1.86880 2.13907 2.13441 2.00968 1.93391 1.92845 1.89149 1.89813 1.90549 1.90610 1.92975 1.92770 1.83401 1.92788 1.92160 1.92093 -1.20428 2.99317 0.97477 3.08429 -0.04266 3.08977 1.05656 -1.08272 3.12944 0.02400 -3.13944 0.12084 -3.01288 3.00125 -0.13247 0.99726 -1.10777 3.08760 -1.88466 2.29349 0.20567 -0.81485 1.21078 -2.99265 2.34663 -1.91093 0.16883 -3.14071 -0.00390 -0.01889 3.11791 3.12132 -0.03371 -0.00105 3.12710 0.02543 -3.12566 -3.11159 0.02051 -1.26246 1.90230 1.87444 -1.24399 -3.11437 0.00654 0.01304 3.13395 3.11090 -0.02075 -0.01517 3.13636 -0.00123 3.12889 -3.12184 0.00828 -3.13267 -1.02966 1.04743 -0.01271 2.09030 -2.11580 0.00503 -3.14012 3.13688 -0.00827 0.01480 3.14079 -3.11325 0.01275 0.00665 -3.13296 -3.13130 0.01228 3.02721 -1.15742 0.91989 -0.11805 1.98050 -2.22538 -0.01161 3.13379 3.13956 0.00178 -0.00862 3.13098 -3.13865 0.00096 -0.25607 2.87767 2.86461 -0.28483 -0.00841 3.12935 -3.13434 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001784 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.643087e-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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4389 1.3773 1.3834 1.4389 1.2406 1.2818 1.3416 1.4566 1.011 1.5139 1.4052 1.3968 1.091 1.093 1.3995 1.4904 1.4092 1.393 1.3916 1.5045 1.4033 1.0811 1.3932 1.0848 1.3936 1.5085 1.3925 1.0843 1.3984 1.0853 1.5119 1.0847 1.3934 1.084 1.0837 1.0914 1.0934 1.0946 1.0919 1.095 1.0942 1.0924 1.0917 1.088 1.0924 1.0924 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.0273 110.1983 112.8248 121.5017 118.7164 118.1193 122.0064 119.2764 118.7076 114.3069 103.7422 110.1644 109.7654 110.3009 108.2283 119.9327 122.3038 117.7629 114.8875 124.0021 121.105 117.4409 120.574 121.9739 120.6519 120.6896 118.6562 121.2398 118.9904 119.7653 118.6162 119.6462 121.7373 120.6582 119.2215 120.118 121.9191 118.6073 119.4704 124.7236 114.417 120.8476 120.2604 119.9023 119.8372 119.8333 119.873 120.2876 119.6112 119.9082 120.4802 110.6659 111.4019 111.3489 108.2553 108.2893 106.7182 111.3102 110.9706 111.1183 107.9396 108.258 107.0753 122.5599 122.293 115.1455 110.8044 110.4905 108.3741 108.7559 109.1764 109.213 110.5675 110.4505 105.0818 110.4582 110.0988 110.0607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 -69.0043 171.4937 55.8448 176.7156 -2.4413 177.0372 60.5489 -62.0227 179.3156 1.3757 -179.8719 6.9283 -172.6247 171.9545 -7.5985 57.1444 -63.465 176.9111 -107.9679 131.4227 11.7987 -46.6892 69.3687 -171.466 134.4514 -109.4908 9.6746 -179.9504 -0.2325 -1.0847 178.6331 178.838 -1.9338 -0.0593 179.1689 1.459 -179.0847 -178.2715 1.1848 -72.318 109.0052 107.4057 -71.2711 -178.4379 0.3717 0.7458 179.5554 178.2393 -1.1893 -0.8675 179.7039 -0.0706 179.273 -178.8625 0.4811 -179.5151 -59.0227 59.985 -0.7604 119.7319 -121.2603 0.2877 -179.9176 179.7278 -0.4776 0.8495 179.9562 -178.3728 0.7339 0.3801 -179.5045 -179.4101 0.7053 173.4232 -66.3395 52.6816 -6.7887 113.4486 -127.5303 -0.6648 179.554 179.8838 0.1025 -0.4929 179.3918 -179.831 0.0537 -14.69 164.8643 164.1156 -16.3301 -0.4841 179.2959 -179.5871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551474596 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2167,-.3917,-1.657;-3.3433,-.2657,-.9647;-1.0818,-2.5249,1.4809;-2.6015,-1.0724,-.1785;.1742,-.7158,1.9459;-.8357,1.626,-.7229;-.364,.8656,-1.9366;-1.4434,1.0052,.3714;1.4441,-.4625,-1.0821;1.9494,-1.7618,-.9229;2.1693,.6428,-.6594;-.6893,3.0095,-.7105;3.4097,.4853,-.0367;-1.8783,1.7735,1.4497;3.1816,-1.8971,-.3033;-1.6738,-.4575,.4412;3.9063,-.7968,.1442;-1.1373,3.7716,.3573;-1.7314,3.1513,1.4458;1.1816,-2.9557,-1.4051;4.1791,1.6937,.4081;-.8368,-1.3312,1.3304;1.1262,-1.4395,2.754;-4.3489,-1.0114,-1.6358;-1.2141,.6449,-2.5849;.3224,1.4899,-2.5175;1.7863,1.6466,-.7918;-.2076,3.4963,-1.5503;-2.3419,1.2848,2.2978;3.5867,-2.8925,-.1636;4.8619,-.944,.6322;-1.0111,4.846,.3427;-2.0764,3.7335,2.2897;1.7325,-3.8716,-1.1956;.2057,-3.0455,-.9263;1.0041,-2.919,-2.4816;5.0207,1.419,1.0426;4.5779,2.2446,-.4459;3.5489,2.3866,.9665;.3904,.2399,1.7094;1.5885,-2.2574,2.2015;.6585,-1.8499,3.6483;1.9053,-.7515,3.0647;-5.034,-1.4851,-.9309;-3.9162,-1.7708,-2.2888;-4.8997,-.2943,-2.2402; 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4.277099 2.463113 9.054969 8.530267 2.482527 0.000000 3.823671 6.230606 4.110727 5.258678 4.717664 6.086304 5.233131 6.027048 3.423225 2.138439 4.567057 7.311000 4.810289 7.204419 2.606709 5.092941 3.996821 8.310590 8.264215 1.089178 6.287312 4.408615 4.677863 6.734890 5.568782 5.699260 5.533207 7.627340 7.442674 2.337005 4.658878 9.267733 9.192026 0.000000 2.752628 4.508267 2.779136 3.511775 3.698379 4.790526 4.079483 4.562011 2.868867 2.165361 4.186958 6.124654 4.850165 5.762983 3.250115 3.478544 4.460618 7.065712 6.912310 1.090728 6.326871 3.019700 4.119684 5.038395 4.287842 4.807852 4.953006 6.584515 5.969655 3.469332 5.340985 8.085015 7.842593 1.756762 0.000000 2.772539 5.314204 4.495299 4.659815 5.014455 5.209064 4.060963 5.434003 2.861229 2.159241 4.167015 6.414901 4.832557 6.766291 3.245130 4.666055 4.452074 7.576790 7.730142 1.091605 6.301394 4.521181 5.441997 5.745318 4.199023 4.461360 4.930644 6.594779 7.190917 3.470389 5.336590 8.504833 8.746977 1.758396 1.752790 0.000000 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5.841196 8.942350 7.997580 8.433140 5.887654 6.159976 6.222363 6.712126 4.586432 4.860495 3.427078 6.031840 2.159902 7.085425 4.040881 7.339378 2.646962 6.469920 6.982029 6.342814 1.091948 7.040674 5.827492 10.200727 7.296715 5.930201 3.749845 5.907659 7.726878 4.719177 2.407459 6.690298 7.556619 6.659539 6.861523 6.907022 0.000000 5.229179 8.351971 8.222425 8.090088 6.225282 5.458428 5.338949 6.340189 4.180276 4.838754 2.874683 5.173617 2.158018 6.866893 4.419307 7.119668 3.217161 5.829471 6.647066 6.317983 1.095032 7.168216 6.530946 9.547578 6.377955 4.785226 2.826417 4.772439 7.696541 5.301971 3.445908 5.974394 7.344738 6.847484 6.866930 6.635579 1.768627 0.000000 5.121875 7.773637 7.389889 7.430171 5.213896 4.803332 5.151588 5.413047 4.118849 4.843805 2.786351 4.445578 2.159214 5.651591 4.481382 6.305019 3.296686 4.761102 5.361485 6.317731 1.094181 6.280426 5.547437 9.100352 6.239713 4.872912 2.659858 4.357782 6.390083 5.390343 3.572072 4.924597 5.927745 6.879859 6.621279 6.844561 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7.499062 4.588265 4.736050 5.570816 7.678179 6.416028 4.756169 4.111928 5.718744 6.721497 7.517141 6.414879 2.899638 1.775423 0.000000 4.815155 6.669382 3.833146 5.569830 2.074704 5.261032 5.653704 4.699464 4.011623 3.644067 4.158643 5.973163 3.945298 4.945021 3.380407 4.473960 3.541914 6.187802 5.711236 4.300002 4.841565 3.314487 1.087960 7.852429 6.423905 6.250084 4.871914 6.637426 4.915312 3.643027 3.906303 6.984219 6.218071 4.433695 4.088862 5.346660 4.958586 5.859393 4.800236 2.288915 1.777035 1.776845 0.000000 5.440138 2.090087 4.786535 2.591849 6.063086 5.193794 5.178236 4.602645 6.683827 7.177729 7.638480 6.247972 8.901684 5.267418 8.491909 3.801074 9.269622 6.740519 6.309966 6.564546 10.013286 4.812525 7.240231 1.092433 4.370670 6.102141 7.566678 6.913949 5.243293 9.040872 10.301124 7.684445 6.997968 7.374589 5.690076 6.412383 10.898905 10.369516 9.806752 6.318071 7.318502 7.432954 8.109740 0.000000 4.369996 2.088603 4.894897 2.601632 5.939233 4.744830 4.221258 4.563743 5.697874 6.180263 6.750711 5.893401 8.051294 5.612325 7.560273 3.778506 8.392679 6.727093 6.608858 5.516434 9.234280 4.799164 7.088338 1.092375 3.275029 5.032634 6.732605 6.349956 5.862678 8.120578 9.453938 7.674840 7.486461 6.380897 4.841708 5.125065 10.143669 9.469701 9.190992 6.090595 6.981666 7.513406 7.893835 1.794686 0.000000 5.178063 2.018321 5.863672 3.219389 6.622764 4.684466 4.531979 4.552451 6.520558 7.284058 7.313831 5.522136 8.679108 5.316578 8.632943 4.232678 9.256734 6.152396 6.065365 6.895084 9.663569 5.556254 7.940744 1.089568 3.567849 5.238159 7.039971 5.978184 5.618669 9.327936 10.328835 6.977392 6.836969 7.844758 6.215856 6.581096 10.644479 9.845457 9.445712 6.613231 8.050853 8.322880 8.663527 1.788470 1.788006 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2083,-.3884,-1.6157;-3.4223,-.495,-.944;-1.1549,-2.7449,1.623;-2.6361,-1.3267,-.1669;.2415,-.9737,1.8307;-1.0568,1.4862,-.5953;-.6083,.7724,-1.8528;-1.5893,.7931,.505;1.4835,-.2435,-1.1158;2.1599,-1.4525,-.8572;2.0835,.9866,-.8566;-.9627,2.8783,-.5296;3.3753,1.052,-.3121;-1.9913,1.497,1.6457;3.4406,-1.3683,-.3193;-1.754,-.6882,.5093;4.0469,-.139,-.0422;-1.3859,3.5787,.598;-1.8978,2.8855,1.6929;1.4967,-2.7745,-1.1324;4.0026,2.3963,-.0387;-.8717,-1.5638,1.3699;1.2664,-1.7291,2.5382;-4.3438,-1.273,-1.7289;-1.4763,.3751,-2.381;-.091,1.4672,-2.5193;1.5602,1.91,-1.062;-.5399,3.417,-1.3709;-2.3867,.9491,2.4938;3.9743,-2.288,-.1015;5.0431,-.1129,.3862;-1.302,4.6591,.6255;-2.2194,3.419,2.5798;2.159,-3.6004,-.8667;.5697,-2.8821,-.5628;1.2302,-2.8743,-2.1894;4.9536,2.2908,.4875;4.1916,2.9376,-.9716;3.3426,3.0232,.5685;.4785,-.0514,1.491;1.6333,-2.5546,1.924;.8673,-2.135,3.4697;2.0921,-1.0578,2.7648;-5.003,-1.8555,-1.0812;-3.8022,-1.9303,-2.4129;-4.923,-.5424,-2.2928; 0.3212914 0.2174321 0.1782912 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= 681 679 679 680 681 MxSgAt= 46 MxSgA2= 46. 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.74D-07 NBFU= 656 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= 681 681 681 681 681 MxSgAt= 46 MxSgA2= 46. 1 2.49616806e-01 3.34015939e+00 -5.47743096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 -0.007169491 -0.009100654 -0.005088792 -0.006129896 0.014588458 -0.008986029 -0.001736377 -0.018712054 0.003667448 0.001523768 -0.016247833 0.004765860 0.003374750 0.003720832 0.001699393 0.000498211 0.000423472 -0.002076824 -0.004200495 0.009415762 -0.005975619 -0.001646219 -0.000898078 -0.000230245 0.007548322 -0.000972646 0.002200071 -0.000747154 -0.002967413 -0.000272683 -0.001019397 0.005974871 -0.000246379 0.001754655 0.002683174 -0.003445505 0.000969780 0.001904804 0.000542551 -0.002302597 -0.001067651 0.004824693 0.002324646 -0.004074051 0.000962322 0.007285827 0.003601783 0.005387973 0.004054768 -0.001332840 0.002062252 0.000701122 0.005077087 -0.000439133 -0.001632360 0.002447290 0.003924739 -0.001205899 -0.003833791 -0.000465820 0.002060222 0.002582691 0.001672718 -0.001998916 0.010721554 -0.003711942 0.005978875 -0.002577311 0.004636265 -0.010128200 -0.004859060 -0.007238630 -0.001140857 -0.001427766 0.000750971 0.001026365 -0.000629238 0.000261530 -0.000473590 -0.001081777 -0.000001738 0.000659750 0.000169359 -0.000866234 -0.000359557 -0.000954517 0.000532760 0.000252933 -0.001173311 0.000187798 0.001068047 -0.000004067 0.000609838 0.000194463 0.001540523 -0.000006878 -0.000530241 0.000792216 0.001127752 0.001378182 -0.001433640 0.000542091 -0.002000607 0.001782919 0.001327106 -0.000589675 0.001470806 -0.002090613 0.001525418 -0.000795035 0.001115276 0.000599644 0.001051889 -0.002214889 -0.001768436 0.001265331 0.001015670 -0.000115849 0.001717669 -0.001625031 -0.000382755 -0.001198744 -0.002283467 -0.002150584 -0.001073700 0.001196826 0.001913656 0.001913573 0.000399907 0.000204245 0.000023768 0.002528235 0.002590409 -0.000532053 -0.000195603 -0.000058906 0.002077397 -0.000479988 0.018712054 0.003979851 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1072.75904097944 -1072.75904494731 -0.000003967868 -1072.75904494302 0.000000004290 -1072.75904499036 -0.000000047338 -1072.75904499103 -0.000000000673 -1072.75904499153 -0.000000000502 -1072.75904499173 -0.000000000196 -1072.75904499170 0.000000000025 -1072.75904499 8 1.068168753210e+03 -6.834995447513e+03 2.526649765441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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) PT289387.500S Sun May 1 20:00:07 2022 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 39 40 41 42 43 44 45 46 O O O N N C C C 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 H H H H H H -0.048951 0.090207 -0.468691 -0.205498 -0.045803 0.687113 -0.653150 0.255497 -0.165958 0.279111 0.008219 -0.145638 0.078278 -0.180586 -0.333587 -0.239321 -0.513700 -0.317208 -0.442256 -0.475356 -0.488185 -0.082473 -0.284178 -0.254937 0.224569 0.189795 0.179359 0.154622 0.159876 0.147577 0.143905 0.166817 0.168474 0.163080 0.176110 0.174531 0.156579 0.180625 0.163160 0.328684 0.180485 0.180397 0.178488 0.172024 0.172834 0.185059 -0.00000 -19.18397 -19.15719 -19.10504 -14.38458 -14.35097 -10.29157 -10.23494 -10.23258 -10.22932 -10.21363 -10.20081 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11174 -1.06762 -1.05317 -0.93669 -0.90266 -0.86851 -0.85873 -0.79394 -0.77756 -0.77051 -0.74462 -0.73110 -0.71646 -0.69725 -0.69243 -0.65113 -0.63846 -0.61718 -0.61080 -0.59398 -0.58500 -0.57235 -0.53972 -0.53521 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46814 -0.46269 -0.45735 -0.45246 -0.44444 -0.43495 -0.42220 -0.42012 -0.41774 -0.40856 -0.40545 -0.39709 -0.39583 -0.39455 -0.39376 -0.38561 -0.37858 -0.37252 -0.36808 -0.36568 -0.35609 -0.35247 -0.34420 -0.32596 -0.32152 -0.29949 -0.29198 -0.27664 -0.27094 -0.26290 -0.25854 -0.24446 -0.22292 -0.06175 -0.03201 -0.02568 -0.01154 -0.00040 0.00342 0.01489 0.01623 0.01997 0.03009 0.03069 0.03478 0.03527 0.03967 0.04471 0.04880 0.05217 0.05416 0.05901 0.06067 0.06275 0.06671 0.07021 0.07736 0.07950 0.08038 0.08545 0.08865 0.09130 0.09609 0.10032 0.10408 0.10459 0.10728 0.10897 0.11048 0.11372 0.12254 0.12575 0.13009 0.13160 0.13415 0.13535 0.13700 0.14037 0.14472 0.14841 0.15143 0.15479 0.15731 0.15847 0.16127 0.16556 0.16866 0.17418 0.17623 0.17712 0.17927 0.18309 0.18751 0.19017 0.19158 0.19312 0.19432 0.19561 0.19907 0.20258 0.20722 0.21099 0.21137 0.21415 0.21541 0.21784 0.21910 0.22100 0.22251 0.22635 0.23000 0.23252 0.23569 0.23764 0.24135 0.24289 0.24402 0.24741 0.24868 0.25186 0.25580 0.25919 0.25964 0.26429 0.26783 0.27033 0.27215 0.27508 0.27689 0.28034 0.28368 0.29061 0.29450 0.29674 0.29980 0.30257 0.30616 0.30689 0.31189 0.31524 0.31876 0.32238 0.32482 0.32695 0.32801 0.33602 0.33657 0.33941 0.34442 0.34919 0.35311 0.35534 0.35779 0.36089 0.36235 0.36757 0.37501 0.37646 0.38117 0.38508 0.38618 0.39456 0.39603 0.40114 0.41803 0.41911 0.42410 0.42836 0.43430 0.44039 0.44193 0.45346 0.46294 0.46826 0.47674 0.48321 0.49254 0.50025 0.50167 0.50609 0.51431 0.51877 0.52207 0.53773 0.54462 0.54774 0.55170 0.55761 0.56055 0.56316 0.57274 0.57429 0.57916 0.58328 0.59103 0.59183 0.59712 0.60105 0.60769 0.61181 0.61831 0.61961 0.62611 0.63444 0.64189 0.64774 0.65142 0.65928 0.66072 0.66841 0.67603 0.67949 0.68616 0.69021 0.69581 0.69839 0.70045 0.70231 0.70637 0.71158 0.71392 0.71545 0.72175 0.72613 0.72875 0.73222 0.73538 0.74295 0.74861 0.75302 0.75743 0.76181 0.76330 0.76917 0.77705 0.78090 0.78444 0.78922 0.79719 0.80226 0.80562 0.80851 0.81687 0.82292 0.83022 0.83765 0.84747 0.86115 0.86317 0.87209 0.87757 0.88581 0.89426 0.90372 0.91275 0.91550 0.93095 0.93705 0.94205 0.95148 0.95582 0.96040 0.96456 0.97556 0.97624 0.98843 0.99678 1.00581 1.01245 1.02274 1.02452 1.03707 1.04011 1.04481 1.04848 1.05103 1.06133 1.06664 1.07312 1.08364 1.09248 1.09982 1.10233 1.11318 1.12310 1.12963 1.14564 1.15612 1.17314 1.17704 1.18213 1.19312 1.20331 1.21129 1.21918 1.22860 1.24381 1.24465 1.26898 1.27686 1.29236 1.30844 1.31186 1.32940 1.34297 1.35948 1.36458 1.37213 1.38015 1.38496 1.39736 1.40762 1.41634 1.41818 1.43773 1.44936 1.45218 1.47047 1.47830 1.48203 1.49642 1.50537 1.51468 1.51795 1.52356 1.53326 1.53868 1.54027 1.55359 1.56222 1.56602 1.56949 1.57100 1.57459 1.57969 1.58258 1.58544 1.59111 1.59351 1.59730 1.60528 1.61533 1.62384 1.62800 1.63248 1.64123 1.64538 1.65052 1.65840 1.66547 1.67345 1.67757 1.68734 1.69560 1.70614 1.71475 1.72911 1.72946 1.73768 1.74689 1.75579 1.76254 1.76659 1.76885 1.78283 1.78311 1.79302 1.80518 1.81424 1.82142 1.82519 1.82672 1.84297 1.84847 1.85641 1.86430 1.87163 1.87860 1.88130 1.89175 1.90651 1.91505 1.92522 1.93102 1.94204 1.94327 1.95426 1.95667 1.96151 1.97295 1.97501 1.98936 1.99113 2.00489 2.01329 2.02103 2.02576 2.03683 2.04395 2.05720 2.06901 2.07648 2.08662 2.09694 2.10579 2.12101 2.12852 2.13187 2.14710 2.15806 2.16067 2.16860 2.17241 2.17455 2.19671 2.21719 2.22606 2.24248 2.28629 2.29338 2.29730 2.30621 2.31862 2.32664 2.33871 2.34489 2.35510 2.38695 2.40205 2.41427 2.43242 2.43491 2.43867 2.44377 2.45466 2.46624 2.47346 2.48718 2.49290 2.50297 2.50937 2.51586 2.52835 2.54258 2.55271 2.56577 2.57640 2.58303 2.59075 2.59261 2.59390 2.61305 2.61713 2.61995 2.63290 2.64360 2.66023 2.66196 2.67183 2.67480 2.69185 2.69923 2.70291 2.71136 2.72073 2.73715 2.74960 2.75237 2.76562 2.77227 2.77787 2.78474 2.79665 2.80342 2.81188 2.81985 2.82222 2.83294 2.83729 2.84612 2.85829 2.87392 2.87566 2.88249 2.88926 2.89855 2.91238 2.91781 2.93082 2.93360 2.94237 2.95330 2.96699 2.96981 2.98145 2.98607 2.98910 3.01865 3.02774 3.03968 3.05741 3.07835 3.08405 3.09209 3.11689 3.12138 3.13338 3.14540 3.15650 3.18132 3.20437 3.21178 3.21939 3.22984 3.23414 3.25509 3.27774 3.30847 3.33072 3.34974 3.37280 3.38661 3.39478 3.42061 3.43470 3.45399 3.47226 3.51555 3.56081 3.58688 3.60216 3.61806 3.64347 3.67982 3.70352 3.71832 3.77738 3.79471 3.79673 3.80568 3.80772 3.82244 3.82667 3.83997 3.85345 3.87662 3.90033 3.92347 3.97447 4.03175 4.04443 4.06340 4.07558 4.09135 4.12532 4.13598 4.18028 4.22901 4.24270 4.28971 4.31274 4.36314 4.37771 4.40013 4.71225 4.85105 4.86264 4.87050 4.99448 5.05599 5.12672 5.20114 5.25803 5.47053 5.47436 5.74760 5.81832 5.82868 23.63508 23.65437 23.87371 23.88589 23.92380 23.93181 23.94276 23.95468 23.96328 23.97617 23.98955 24.00496 24.03089 24.08153 24.08830 24.09978 24.11113 24.18610 24.18900 35.57629 35.62627 49.91833 49.99494 50.04447 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 39 40 41 42 43 44 45 46 O O O N N C C C 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 H H H H H H -0.061846 0.054012 -0.478317 -0.186202 -0.059273 0.946317 -0.661330 0.210491 -0.183860 0.396900 0.142695 -0.185656 0.122103 -0.266735 -0.329903 -0.399225 -0.625489 -0.303800 -0.373091 -0.549349 -0.550270 -0.094668 -0.302417 -0.253193 0.232180 0.192753 0.161180 0.159682 0.162984 0.149269 0.146666 0.169151 0.171490 0.163193 0.180677 0.177306 0.156899 0.177988 0.166869 0.345630 0.182055 0.180099 0.181588 0.173969 0.174068 0.186411 -0.00000 9.90694240e-01 3.21899042e+00 -3.73985781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5181 8.1819 -0.9506 8.6132 -133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986 4.3329 -7.8502 3.5173 -8.6595 14.0880 7.3986 -40.1793 89.4855 1.1738 32.2822 -13.9361 -10.3239 -32.5260 16.8451 -30.2027 -37.5075 -4589.3743 -2968.5143 -1504.6973 137.5160 273.9189 -135.3541 109.7817 84.4427 6.7588 -1308.9411 -1022.4592 -759.7371 63.1518 36.6836 -24.9445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1072.759045 7.384E-9 6.66E-6 0.8900519,-4.1844883,3.2944365,-7.1768015,11.0936817,4.2307844 C01 [X(C19H22N2O3)] 1.3423908 3.0870194 -0.3892788 0.000010405 0.000004592 0.000001630 0.000004354 -0.000012472 0.000013893 0.000000970 -0.000012393 -0.000007893 -0.000021411 -0.000006732 -0.000009212 0.000011073 0.000004965 -0.000011153 0.000011831 0.000014871 -0.000011550 -0.000007424 -0.000004573 0.000009116 -0.000003248 -0.000006955 0.000016436 -0.000025241 -0.000000913 0.000001578 -0.000006125 -0.000001468 -0.000004518 0.000004782 0.000002797 -0.000003647 -0.000005628 -0.000006097 0.000006977 0.000000072 0.000010642 -0.000003667 0.000004313 -0.000007094 0.000002682 0.000007900 -0.000000725 -0.000011167 0.000007833 0.000013900 -0.000010102 0.000004382 -0.000000300 -0.000002727 -0.000003308 0.000002287 0.000004008 -0.000000717 0.000000896 0.000010840 0.000004924 0.000011649 0.000001793 -0.000004801 -0.000002933 -0.000003505 -0.000003639 -0.000007708 0.000020355 -0.000000608 0.000001052 -0.000009008 0.000001227 -0.000000170 0.000009747 -0.000000240 0.000000686 0.000001732 -0.000001319 0.000006178 -0.000001214 -0.000001859 0.000000037 -0.000001023 -0.000004929 0.000000952 -0.000000056 -0.000000388 -0.000003954 0.000003720 0.000000391 0.000002261 -0.000005846 0.000001616 0.000002202 -0.000006090 -0.000000011 -0.000001468 0.000006991 0.000000290 -0.000002751 0.000005990 0.000001174 -0.000002679 -0.000003287 -0.000001555 0.000000549 -0.000006992 0.000001607 -0.000000385 -0.000010999 0.000002035 0.000002407 -0.000002661 -0.000001977 0.000005621 -0.000005856 -0.000002250 0.000003924 0.000000595 0.000003672 0.000001389 0.000001580 0.000003172 -0.000003981 -0.000004726 0.000005455 -0.000004883 0.000003336 0.000006655 0.000001119 -0.000001374 -0.000002147 -0.000004182 0.000006293 0.000000314 -0.000001892 0.000000841 -0.000001622 0.000001733 0.000008142 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2423,-.4498,-1.5891;-3.4025,-.1566,-1.0662;-1.4906,-2.5772,1.6315;-2.7406,-1.0497,-.2428;.0776,-.9597,1.8655;-.8546,1.5701,-.655;-.4359,.7855,-1.8801;-1.5007,.9615,.4344;1.505,-.4299,-1.0396;2.038,-1.6977,-.7319;2.2223,.7352,-.7774;-.6152,2.9455,-.61;3.4913,.6753,-.1812;-1.8698,1.7288,1.545;3.2983,-1.7379,-.1432;-1.8226,-.4935,.4579;4.0209,-.5739,.1371;-1.0051,3.7113,.4867;-1.6306,3.1004,1.5716;1.2488,-2.9478,-1.011;4.2473,1.9513,.0942;-1.0732,-1.4386,1.3696;.9876,-1.8037,2.6279;-4.3702,-.8496,-1.8748;-1.3199,.4709,-2.4367;.1784,1.4069,-2.5368;1.8089,1.7041,-1.0205;-.1046,3.4178,-1.4424;-2.3543,1.2446,2.3855;3.7218,-2.7039,.1127;4.9966,-.6441,.6058;-.8075,4.7771,.4986;-1.928,3.6841,2.4349;1.8083,-3.8332,-.7038;.294,-2.9441,-.4784;1.0149,-3.0419,-2.0762;5.1602,1.7572,.661;4.5294,2.449,-.8395;3.6346,2.6576,.6625;.4249,-.0754,1.5197;1.2881,-2.6768,2.0441;.5112,-2.1446,3.5492;1.8706,-1.2189,2.8767;-5.1127,-1.3448,-1.2447;-3.8754,-1.5754,-2.5241;-4.8456,-.0743,-2.4748; Gaussian 16 GINC-BELVIS14 APULGAR Optimization dimoxystrobin CONF35 water EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2423,-.4498,-1.5891;-3.4025,-.1566,-1.0662;-1.4906,-2.5772,1.6315;-2.7406,-1.0497,-.2428;.0776,-.9597,1.8655;-.8547,1.5701,-.655;-.4359,.7855,-1.8801;-1.5007,.9615,.4344;1.505,-.4299,-1.0396;2.038,-1.6977,-.7319;2.2223,.7352,-.7774;-.6152,2.9455,-.61;3.4913,.6753,-.1812;-1.8698,1.7288,1.545;3.2983,-1.7379,-.1432;-1.8226,-.4935,.4579;4.0209,-.5739,.1371;-1.0051,3.7113,.4867;-1.6306,3.1004,1.5716;1.2488,-2.9478,-1.011;4.2473,1.9513,.0942;-1.0732,-1.4386,1.3696;.9876,-1.8037,2.6279;-4.3702,-.8496,-1.8748;-1.3199,.4709,-2.4367;.1784,1.4069,-2.5368;1.8089,1.7041,-1.0205;-.1046,3.4178,-1.4424;-2.3543,1.2446,2.3855;3.7218,-2.7039,.1127;4.9966,-.6441,.6058;-.8075,4.7771,.4986;-1.928,3.6841,2.4349;1.8083,-3.8331,-.7038;.294,-2.9441,-.4784;1.0149,-3.0419,-2.0762;5.1602,1.7572,.661;4.5294,2.449,-.8395;3.6346,2.6576,.6625;.4249,-.0754,1.5197;1.2881,-2.6768,2.0441;.5112,-2.1446,3.5492;1.8706,-1.2189,2.8767;-5.1127,-1.3448,-1.2447;-3.8754,-1.5754,-2.5241;-4.8456,-.0743,-2.4748; Optimization dimoxystrobin CONF35 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 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 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 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 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/C3/dimoxystrobin/water/CONF35/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 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4389 1.3773 1.3834 1.4389 1.2406 1.2818 1.3416 1.4566 1.011 1.5139 1.4052 1.3968 1.091 1.093 1.3995 1.4904 1.4092 1.393 1.3916 1.5045 1.4033 1.0811 1.3932 1.0848 1.3936 1.5085 1.3925 1.0843 1.3984 1.0853 1.5119 1.0847 1.3934 1.084 1.0837 1.0914 1.0934 1.0946 1.0919 1.095 1.0942 1.0924 1.0917 1.088 1.0924 1.0924 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.0273 110.1983 112.8248 121.5017 118.7164 118.1193 122.0064 119.2764 118.7076 114.3069 103.7422 110.1644 109.7654 110.3009 108.2283 119.9327 122.3038 117.7629 114.8875 124.0021 121.105 117.4409 120.574 121.9739 120.6519 120.6896 118.6562 121.2398 118.9904 119.7653 118.6162 119.6462 121.7373 120.6582 119.2215 120.118 121.9191 118.6073 119.4704 124.7236 114.417 120.8476 120.2604 119.9023 119.8372 119.8333 119.873 120.2876 119.6112 119.9082 120.4802 110.6659 111.4019 111.3489 108.2553 108.2893 106.7182 111.3102 110.9706 111.1183 107.9396 108.258 107.0753 122.5599 122.293 115.1455 110.8044 110.4905 108.3741 108.7559 109.1764 109.213 110.5675 110.4505 105.0818 110.4582 110.0988 110.0607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -69.0043 171.4937 55.8448 176.7156 -2.4413 177.0372 60.5489 -62.0227 179.3156 1.3757 -179.8719 6.9283 -172.6247 171.9545 -7.5985 57.1444 -63.465 176.9111 -107.9679 131.4227 11.7987 -46.6892 69.3687 -171.466 134.4514 -109.4908 9.6746 -179.9504 -0.2325 -1.0847 178.6331 178.838 -1.9338 -0.0593 179.1689 1.459 -179.0847 -178.2715 1.1848 -72.318 109.0052 107.4057 -71.2711 -178.4379 0.3717 0.7458 179.5554 178.2393 -1.1893 -0.8675 179.7039 -0.0706 179.273 -178.8625 0.4811 -179.5151 -59.0227 59.985 -0.7604 119.7319 -121.2603 0.2877 -179.9176 179.7278 -0.4776 0.8495 179.9562 -178.3728 0.7339 0.3801 -179.5045 -179.4101 0.7053 173.4232 -66.3395 52.6816 -6.7887 113.4486 -127.5303 -0.6648 179.554 179.8838 0.1025 -0.4929 179.3918 -179.831 0.0537 -14.69 164.8643 164.1156 -16.3301 -0.4841 179.2959 -179.5871 0.1929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00033 0.00117 0.00119 0.00361 0.00410 0.00493 0.00625 0.00868 0.01233 0.01551 0.01584 0.01619 0.01723 0.01742 0.01772 0.01914 0.02076 0.02106 0.02156 0.02298 0.02384 0.02457 0.02490 0.02571 0.02724 0.02754 0.02765 0.02871 0.03441 0.04760 0.05491 0.05585 0.05600 0.05651 0.05749 0.05884 0.05975 0.05998 0.06123 0.08274 0.08301 0.08944 0.09765 0.10503 0.10859 0.11406 0.11804 0.11830 0.11951 0.12007 0.12118 0.12200 0.12448 0.12559 0.12724 0.12977 0.14317 0.14423 0.14591 0.14984 0.15622 0.16987 0.17209 0.17638 0.17786 0.18002 0.18336 0.18554 0.18662 0.18796 0.18967 0.18992 0.19141 0.19243 0.19345 0.19960 0.20423 0.22414 0.22567 0.23064 0.23661 0.27055 0.27880 0.28667 0.28877 0.29364 0.30372 0.31596 0.32120 0.32790 0.32820 0.32983 0.33269 0.33360 0.33422 0.33433 0.33517 0.33592 0.33941 0.34214 0.34227 0.34418 0.34467 0.34875 0.34989 0.35451 0.35538 0.35628 0.35668 0.35720 0.35888 0.35932 0.36138 0.36793 0.39159 0.40257 0.40474 0.41340 0.43025 0.45521 0.45773 0.45936 0.46137 0.46431 0.47454 0.48040 0.49863 0.50029 0.66267 0.71753 0.79860 1.07522 Angle between quadratic step and forces= 79.27 degrees. 1 2 3 0.00076946 0.00000101 0.00000000 0.00000097 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.71915 2.60272 2.61426 2.71922 2.34440 2.42229 2.53521 2.75257 1.91057 2.86091 2.65544 2.63959 2.06163 2.06545 2.64459 2.81643 2.66309 2.63247 2.62977 2.84307 2.65193 2.04290 2.63283 2.04995 2.63360 2.85066 2.63146 2.04901 2.64259 2.05099 2.85711 2.04985 2.63313 2.04837 2.04798 2.06252 2.06617 2.06856 2.06348 2.06931 2.06770 2.06439 2.06301 2.05595 2.06440 2.06429 2.05898 2.09487 1.92332 1.96916 2.12060 2.07199 2.06157 2.12941 2.08177 2.07184 1.99503 1.81064 1.92273 1.91577 1.92511 1.88894 2.09322 2.13460 2.05535 2.00516 2.16424 2.11368 2.04973 2.10441 2.12885 2.10577 2.10643 2.07094 2.11603 2.07677 2.09030 2.07024 2.08822 2.12472 2.10588 2.08081 2.09646 2.12789 2.07009 2.08515 2.17684 1.99695 2.10919 2.09894 2.09269 2.09155 2.09149 2.09218 2.09942 2.08761 2.09279 2.10278 1.93148 1.94433 1.94340 1.88941 1.89000 1.86258 1.94273 1.93680 1.93938 1.88390 1.88946 1.86882 2.13907 2.13442 2.00967 1.93390 1.92842 1.89149 1.89815 1.90549 1.90613 1.92977 1.92772 1.83402 1.92786 1.92159 1.92092 -1.20435 2.99313 0.97468 3.08427 -0.04261 3.08988 1.05678 -1.08250 3.12965 0.02401 -3.13936 0.12092 -3.01287 3.00117 -0.13262 0.99736 -1.10767 3.08768 -1.88440 2.29376 0.20593 -0.81488 1.21071 -2.99265 2.34662 -1.91097 0.16885 -3.14073 -0.00406 -0.01893 3.11774 3.12131 -0.03375 -0.00103 3.12709 0.02546 -3.12562 -3.11143 0.02068 -1.26219 1.90250 1.87458 -1.24392 -3.11433 0.00649 0.01302 3.13383 3.11086 -0.02076 -0.01514 3.13642 -0.00123 3.12890 -3.12174 0.00840 -3.13313 -1.03014 1.04694 -0.01327 2.08972 -2.11639 0.00502 -3.14016 3.13684 -0.00833 0.01483 3.14083 -3.11319 0.01281 0.00663 -3.13294 -3.13130 0.01231 3.02681 -1.15784 0.91947 -0.11849 1.98005 -2.22582 -0.01160 3.13381 3.13956 0.00179 -0.00860 3.13098 -3.13864 0.00094 -0.25639 2.87742 2.86436 -0.28501 -0.00845 3.12930 -3.13439 0.00337 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00006 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00004 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00007 -0.00006 0.00006 -0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00016 0.00014 0.00016 -0.00010 -0.00022 -0.00016 -0.00042 -0.00042 -0.00042 0.00002 -0.00009 -0.00027 -0.00017 0.00016 0.00026 -0.00063 -0.00064 -0.00062 -0.00106 -0.00106 -0.00105 -0.00007 -0.00007 -0.00008 -0.00002 -0.00001 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00007 -0.00005 -0.00008 -0.00007 -0.00010 -0.00035 -0.00024 -0.00033 -0.00021 -0.00013 0.00012 -0.00001 0.00024 0.00010 0.00009 -0.00003 -0.00004 0.00003 -0.00005 -0.00022 -0.00030 0.00272 0.00286 0.00285 0.00298 0.00312 0.00311 0.00004 0.00012 0.00005 0.00013 -0.00005 -0.00007 -0.00008 -0.00010 -0.00002 0.00000 -0.00010 -0.00007 0.00084 0.00088 0.00087 0.00092 0.00096 0.00095 0.00004 0.00001 0.00007 0.00004 -0.00002 -0.00004 0.00006 0.00004 0.00061 0.00051 0.00051 0.00041 0.00001 0.00004 0.00003 0.00006 -0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00006 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00004 -0.00002 0.00002 -0.00000 0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00007 -0.00006 0.00006 -0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00016 0.00014 0.00016 -0.00010 -0.00022 -0.00016 -0.00042 -0.00042 -0.00042 0.00002 -0.00009 -0.00027 -0.00017 0.00016 0.00026 -0.00063 -0.00064 -0.00062 -0.00106 -0.00106 -0.00105 -0.00007 -0.00007 -0.00008 -0.00002 -0.00001 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00007 -0.00005 -0.00008 -0.00007 -0.00010 -0.00035 -0.00024 -0.00033 -0.00021 -0.00013 0.00012 -0.00001 0.00024 0.00010 0.00009 -0.00003 -0.00004 0.00003 -0.00005 -0.00022 -0.00030 0.00272 0.00286 0.00285 0.00298 0.00312 0.00311 0.00004 0.00012 0.00005 0.00013 -0.00005 -0.00007 -0.00008 -0.00010 -0.00002 0.00000 -0.00010 -0.00007 0.00084 0.00088 0.00087 0.00092 0.00096 0.00095 0.00004 0.00001 0.00007 0.00004 -0.00002 -0.00004 0.00006 0.00004 0.00061 0.00051 0.00051 0.00041 0.00001 0.00004 0.00003 0.00006 2.71914 2.60268 2.61419 2.71920 2.34441 2.42231 2.53520 2.75255 1.91057 2.86090 2.65549 2.63957 2.06163 2.06547 2.64458 2.81645 2.66309 2.63247 2.62978 2.84306 2.65193 2.04289 2.63284 2.04995 2.63361 2.85065 2.63148 2.04901 2.64260 2.05099 2.85714 2.04985 2.63313 2.04837 2.04798 2.06254 2.06614 2.06862 2.06349 2.06932 2.06772 2.06438 2.06304 2.05596 2.06440 2.06430 2.05899 2.09490 1.92333 1.96915 2.12061 2.07205 2.06161 2.12939 2.08179 2.07183 1.99506 1.81062 1.92273 1.91579 1.92510 1.88893 2.09321 2.13460 2.05536 2.00517 2.16425 2.11367 2.04974 2.10440 2.12886 2.10579 2.10641 2.07094 2.11605 2.07675 2.09031 2.07024 2.08821 2.12474 2.10589 2.08080 2.09645 2.12789 2.07008 2.08516 2.17687 1.99694 2.10917 2.09893 2.09270 2.09155 2.09149 2.09217 2.09942 2.08760 2.09280 2.10277 1.93151 1.94440 1.94334 1.88947 1.88992 1.86257 1.94274 1.93682 1.93937 1.88392 1.88943 1.86881 2.13910 2.13443 2.00963 1.93388 1.92847 1.89148 1.89814 1.90551 1.90610 1.92978 1.92772 1.83400 1.92786 1.92159 1.92093 -1.20419 2.99327 0.97484 3.08417 -0.04283 3.08973 1.05636 -1.08292 3.12923 0.02403 -3.13944 0.12065 -3.01304 3.00133 -0.13236 0.99673 -1.10831 3.08706 -1.88546 2.29270 0.20487 -0.81495 1.21064 -2.99273 2.34660 -1.91099 0.16883 -3.14067 -0.00397 -0.01893 3.11777 3.12130 -0.03374 -0.00099 3.12716 0.02542 -3.12570 -3.11149 0.02058 -1.26254 1.90226 1.87426 -1.24413 -3.11446 0.00661 0.01301 3.13407 3.11096 -0.02066 -0.01517 3.13639 -0.00120 3.12885 -3.12196 0.00810 -3.13041 -1.02728 1.04979 -0.01029 2.09284 -2.11328 0.00507 -3.14004 3.13689 -0.00821 0.01477 3.14075 -3.11327 0.01271 0.00661 -3.13294 -3.13140 0.01224 3.02765 -1.15696 0.92034 -0.11757 1.98101 -2.22487 -0.01156 3.13382 3.13964 0.00183 -0.00862 3.13094 -3.13858 0.00098 -0.25578 2.87794 2.86487 -0.28460 -0.00844 3.12934 -3.13435 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005256 0.000769 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.650215e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2167.4596932062 46 46 46 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 -0.0556876869 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.693726 0.000000 4.230875 4.097872 0.000000 3.327089 1.383405 2.721914 0.000000 3.495831 4.620751 2.265033 3.520724 0.000000 2.481092 3.105189 4.778373 3.254266 3.690810 0.000000 1.438911 3.217229 4.975040 3.370470 4.163977 1.513929 0.000000 3.020593 2.668057 3.735718 2.457793 2.868867 1.405201 2.553752 0.000000 1.377300 4.915226 4.551820 4.363977 3.279853 3.117088 2.439439 3.625356 0.000000 2.348741 5.664436 4.337038 4.847048 3.336772 4.364867 3.688430 4.577569 1.409247 0.000000 2.446101 5.702347 5.528085 5.301087 3.802212 3.190551 2.878261 3.921788 1.393042 2.440264 0.000000 3.636224 4.195266 6.024217 4.540272 4.675355 1.396811 2.512232 2.410663 4.009194 5.349205 3.600701 0.000000 3.715352 6.999963 6.219598 6.466493 4.302923 4.462335 4.280309 5.037984 2.429661 2.836582 1.403343 4.711829 0.000000 4.362264 3.566830 4.323581 3.416847 3.335200 2.428083 3.831087 1.399457 4.767560 5.674174 4.808936 2.774574 5.729853 0.000000 3.617880 6.946455 5.175616 6.078776 3.874635 5.334035 4.829943 5.536326 2.393756 1.391612 2.770573 6.121101 2.421146 6.448041 0.000000 2.907855 2.220953 2.414366 1.281821 2.410288 2.536589 3.004185 1.490392 3.649623 4.215436 4.404176 3.798092 5.478327 2.474446 5.304080 0.000000 4.156078 7.531859 6.051660 6.788833 4.322659 5.384724 5.077389 5.738840 2.781136 2.439246 2.405202 5.868398 1.393642 6.479595 1.398399 5.852848 0.000000 4.814509 4.808314 6.410316 5.119745 4.989194 2.431204 3.806097 2.794653 5.077399 6.324781 4.568497 1.393235 5.466367 2.407923 6.972065 4.283713 6.614069 0.000000 5.108908 4.550302 5.679648 4.663410 4.414633 2.810929 4.324379 2.425895 5.395681 6.464239 5.094764 2.411262 5.931913 1.392510 7.116420 3.767413 6.891870 1.393393 0.000000 2.754521 5.424851 3.824193 4.484232 3.687619 4.996332 4.186995 4.993195 2.531075 1.504488 3.816623 6.194121 4.340945 6.174960 2.533259 4.197020 3.825949 7.188013 7.179264 0.000000 4.963736 8.019285 7.469490 7.612479 5.384896 5.170725 5.214331 5.842541 3.804637 4.344916 2.517781 5.012828 1.508503 6.290722 3.816632 6.553853 2.535657 5.553316 6.168717 5.849204 0.000000 3.385551 3.605876 1.240602 2.351852 1.341575 3.633110 3.989157 2.611132 3.670045 3.763421 4.493941 4.832137 5.263903 3.270796 4.635561 1.511918 5.311980 5.225554 4.577575 3.651999 6.436318 0.000000 4.491279 5.969308 2.780710 4.765391 1.456595 5.055136 5.390045 4.318550 3.950417 3.521831 4.423443 5.967297 4.506171 4.670801 3.608724 3.784524 4.113142 6.242724 5.658733 3.823518 5.580827 2.442060 0.000000 4.638606 1.438947 4.854968 2.314950 5.812503 4.438747 4.260586 4.104414 5.949179 6.564360 6.868559 5.486638 8.185164 4.959354 7.911626 3.472553 8.633345 6.140285 5.914829 6.059904 9.272739 4.662934 7.063332 0.000000 2.001625 2.570812 5.086246 3.023823 4.744297 2.144590 1.090969 2.918276 3.277760 4.345625 3.920480 3.155529 5.317553 4.211706 5.609511 3.092174 6.019966 4.375581 4.803840 4.507594 6.292108 4.265549 6.012380 3.371062 0.000000 2.085513 4.174838 6.002678 4.451623 4.999040 2.152860 1.092988 3.441697 2.715758 4.043993 2.779232 2.590323 4.130278 4.578122 5.035136 4.072269 5.083101 3.981498 4.797787 4.736754 4.875922 4.992284 6.134878 5.120511 1.769413 0.000000 2.723376 5.533813 6.020709 5.374579 4.292074 2.691880 2.573322 3.690802 2.155570 3.421642 1.081054 2.754322 2.143151 4.485027 3.851602 4.494800 3.379630 3.770866 4.527597 4.685476 2.692451 4.888363 5.127416 6.740418 3.649097 2.246361 0.000000 3.885913 4.877916 6.878251 5.324133 5.489839 2.143968 2.688993 3.391933 4.190260 5.591430 3.612924 1.084784 4.694962 3.859187 6.312613 4.675650 5.953864 2.149066 3.393186 6.522214 4.842628 5.694828 6.710102 6.049280 3.339161 2.306869 2.603198 0.000000 5.040879 3.869956 3.990146 3.510197 3.323264 3.405820 4.699645 2.148427 5.424940 6.137439 5.586477 3.858828 6.409649 1.084291 6.873265 2.649460 7.000424 3.392730 2.151753 6.488138 7.023586 3.142166 4.529852 5.157497 4.992224 5.538003 5.398585 4.943397 0.000000 4.481499 7.657280 5.430581 6.680173 4.403870 6.308747 5.782124 6.388515 3.378249 2.135624 3.855891 7.158750 3.399726 7.277789 1.085340 5.978704 2.151013 7.977345 8.029077 2.727211 4.684746 5.115948 3.822652 8.536331 6.480509 6.039330 4.936904 7.384774 7.594441 0.000000 5.240125 8.577784 6.846337 7.794151 5.087492 6.381981 6.142919 6.694988 3.865760 3.413636 3.393014 6.771718 2.150846 7.325335 2.154432 6.822474 1.084731 7.416484 7.672949 4.686899 2.749378 6.169103 4.637482 9.691917 7.099171 6.107177 4.280184 6.834970 7.795570 2.472055 0.000000 5.725423 5.789939 7.472311 6.183675 5.963432 3.408430 4.661472 3.878572 5.901400 7.178701 5.210063 2.149524 5.980542 3.393389 7.727501 5.367624 7.216464 1.083952 2.154062 8.135199 5.805173 6.282056 7.145865 7.070039 5.236574 4.641528 4.312424 2.471698 4.293136 8.753754 7.942834 0.000000 6.163713 5.402118 6.327825 5.499070 5.090400 3.894652 5.408117 3.405494 6.386146 7.397419 6.019948 3.397072 6.728012 2.149075 7.959824 4.623039 7.668127 2.155921 1.083745 8.120919 6.827586 5.301718 6.217276 6.715091 5.867441 5.860024 5.461233 4.292930 2.476958 8.838515 8.368357 2.489797 0.000000 3.831882 6.387567 4.232384 5.352777 4.225250 6.024056 5.267995 5.935792 3.433200 2.147965 4.587643 7.199505 4.840587 7.037108 2.631448 5.068122 4.028060 8.139502 8.067045 1.091441 6.328100 4.282030 3.986514 6.960388 5.595840 5.785692 5.546262 7.535353 7.256371 2.367115 4.695776 9.078774 8.962172 0.000000 2.730898 4.666884 2.787613 3.585072 3.078717 4.661440 4.050574 4.394077 2.846554 2.158580 4.164728 5.960870 4.838496 5.532856 3.254745 3.370741 4.459448 6.849378 6.666521 1.093371 6.318334 2.747894 3.380975 5.300143 4.254600 4.814666 4.918788 6.446900 5.723742 3.486684 5.346063 7.860317 7.573517 1.770407 0.000000 2.748306 5.371997 4.498905 4.629634 4.555311 5.175499 4.097772 5.353353 2.852606 2.158883 4.172645 6.376226 4.851875 6.647873 3.263601 4.578994 4.475011 7.500308 7.617907 1.094634 6.331720 4.336403 4.864455 5.817739 4.233279 4.550059 4.926354 6.586558 7.045061 3.497553 5.366261 8.431305 8.616837 1.771811 1.755638 0.000000 5.841196 8.942350 7.997580 8.433140 5.887654 6.159976 6.222363 6.712126 4.586432 4.860495 3.427078 6.031840 2.159902 7.085425 4.040881 7.339378 2.646962 6.469920 6.982029 6.342814 1.091948 7.040674 5.827492 10.200727 7.296715 5.930201 3.749845 5.907659 7.726878 4.719177 2.407459 6.690298 7.556619 6.659539 6.861523 6.907022 0.000000 5.229179 8.351971 8.222425 8.090088 6.225282 5.458428 5.338949 6.340189 4.180276 4.838754 2.874683 5.173617 2.158018 6.866893 4.419307 7.119668 3.217161 5.829471 6.647066 6.317983 1.095032 7.168216 6.530946 9.547578 6.377955 4.785226 2.826417 4.772439 7.696541 5.301971 3.445908 5.974394 7.344738 6.847484 6.866930 6.635579 1.768627 0.000000 5.121875 7.773637 7.389889 7.430171 5.213896 4.803332 5.151588 5.413047 4.118849 4.843805 2.786351 4.445578 2.159214 5.651591 4.481382 6.305019 3.296686 4.761102 5.361485 6.317731 1.094181 6.280426 5.547437 9.100352 6.239713 4.872912 2.659858 4.357782 6.390083 5.390343 3.572072 4.924597 5.927745 6.879859 6.621279 6.844561 1.771505 1.760670 0.000000 3.136526 4.619794 3.152878 3.751806 1.011030 3.012345 3.611178 2.441536 2.800397 3.209946 3.027239 3.839702 3.586007 2.919155 3.712880 2.520606 3.884762 4.177459 3.783300 3.915905 4.555223 2.031111 2.128851 5.925795 4.358400 4.325803 3.396261 4.610540 3.196269 4.445011 4.696726 5.109576 4.528538 4.580213 3.498459 4.698812 5.149631 5.365181 4.301950 0.000000 4.387807 6.166625 2.810911 4.909958 2.108412 5.469246 5.509851 4.858580 3.821565 3.037616 4.524901 6.502080 4.587172 5.443422 3.115515 4.118124 3.940399 6.963624 6.489823 3.067371 5.829010 2.750259 1.092426 7.121290 6.065210 6.236311 5.371644 7.158179 5.362960 3.107047 4.466913 7.895559 7.138430 3.026291 2.724487 4.145474 6.046950 6.715221 5.989240 2.790578 0.000000 5.417197 6.369546 2.805670 5.113915 2.103986 5.774063 6.241736 4.837112 4.998451 4.567130 5.471755 6.669098 5.545148 4.968839 4.644015 4.210515 5.140770 6.780109 6.000680 4.688797 6.532333 2.785565 1.091699 7.411097 6.784113 7.054228 6.113778 7.499062 4.588265 4.736050 5.570816 7.678179 6.416028 4.756169 4.111928 5.718744 6.721497 7.517141 6.414879 2.899638 1.775423 0.000000 4.815155 6.669382 3.833146 5.569830 2.074704 5.261032 5.653704 4.699464 4.011623 3.644067 4.158643 5.973163 3.945298 4.945021 3.380407 4.473960 3.541914 6.187802 5.711236 4.300002 4.841565 3.314487 1.087960 7.852429 6.423905 6.250084 4.871914 6.637426 4.915312 3.643027 3.906303 6.984219 6.218071 4.433695 4.088862 5.346660 4.958586 5.859393 4.800236 2.288915 1.777035 1.776845 0.000000 5.440138 2.090087 4.786535 2.591849 6.063086 5.193794 5.178236 4.602645 6.683827 7.177729 7.638480 6.247972 8.901684 5.267418 8.491909 3.801074 9.269622 6.740519 6.309966 6.564546 10.013286 4.812525 7.240231 1.092433 4.370670 6.102141 7.566678 6.913949 5.243293 9.040872 10.301124 7.684445 6.997968 7.374589 5.690076 6.412383 10.898905 10.369516 9.806752 6.318071 7.318502 7.432954 8.109740 0.000000 4.369996 2.088603 4.894897 2.601632 5.939233 4.744830 4.221258 4.563743 5.697874 6.180263 6.750711 5.893401 8.051294 5.612325 7.560273 3.778506 8.392679 6.727093 6.608858 5.516434 9.234280 4.799164 7.088338 1.092375 3.275029 5.032634 6.732605 6.349956 5.862678 8.120578 9.453938 7.674840 7.486461 6.380897 4.841708 5.125065 10.143669 9.469701 9.190992 6.090595 6.981666 7.513406 7.893835 1.794686 0.000000 5.178063 2.018321 5.863672 3.219389 6.622764 4.684466 4.531979 4.552451 6.520558 7.284058 7.313831 5.522136 8.679108 5.316578 8.632943 4.232678 9.256734 6.152396 6.065365 6.895084 9.663569 5.556254 7.940744 1.089568 3.567849 5.238159 7.039971 5.978184 5.618669 9.327936 10.328835 6.977392 6.836969 7.844758 6.215856 6.581096 10.644479 9.845457 9.445712 6.613231 8.050853 8.322880 8.663527 1.788470 1.788006 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2083,-.3884,-1.6157;-3.4223,-.495,-.944;-1.1549,-2.7449,1.623;-2.6361,-1.3267,-.1669;.2415,-.9737,1.8307;-1.0568,1.4862,-.5953;-.6083,.7724,-1.8528;-1.5893,.7931,.505;1.4835,-.2435,-1.1158;2.1599,-1.4525,-.8572;2.0835,.9866,-.8566;-.9627,2.8783,-.5296;3.3753,1.052,-.3121;-1.9913,1.497,1.6457;3.4406,-1.3683,-.3193;-1.754,-.6882,.5093;4.0469,-.139,-.0422;-1.3859,3.5787,.598;-1.8978,2.8855,1.6929;1.4967,-2.7745,-1.1324;4.0026,2.3963,-.0387;-.8717,-1.5638,1.3699;1.2664,-1.7291,2.5382;-4.3438,-1.273,-1.7289;-1.4763,.3751,-2.381;-.091,1.4672,-2.5193;1.5602,1.91,-1.062;-.5399,3.417,-1.3709;-2.3867,.9491,2.4938;3.9743,-2.288,-.1015;5.0431,-.1129,.3862;-1.302,4.6591,.6255;-2.2194,3.419,2.5798;2.159,-3.6004,-.8667;.5697,-2.8821,-.5628;1.2302,-2.8743,-2.1894;4.9536,2.2908,.4875;4.1916,2.9376,-.9716;3.3426,3.0232,.5685;.4785,-.0514,1.491;1.6333,-2.5546,1.924;.8673,-2.135,3.4697;2.0921,-1.0578,2.7648;-5.003,-1.8555,-1.0812;-3.8022,-1.9303,-2.4129;-4.923,-.5424,-2.2928; 0.3212914 0.2174321 0.1782912 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.74D-07 NBFU= 656 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= 681 681 681 681 681 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75904499156 -1072.75904499 1 1.068168752259e+03 -6.834995446530e+03 2.526649765409e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 3.00D+02 5.76D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 5.11D+01 9.59D-01. 138 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 3.51D-01 5.21D-02. 138 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 1.82D-03 5.53D-03. 138 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 4.35D-06 1.70D-04. 121 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 7.19D-09 5.98D-06. 47 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 9.31D-12 2.93D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.33D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 861 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.747 16.795 414.708 37.607 8.336 324.515 377.546 22.081 429.597 37.054 7.983 339.897 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT150435S Sun May 1 21:44:54 2022 -19.18397 -19.15719 -19.10504 -14.38458 -14.35097 -10.29157 -10.23494 -10.23258 -10.22932 -10.21363 -10.20081 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11174 -1.06762 -1.05317 -0.93669 -0.90266 -0.86851 -0.85873 -0.79394 -0.77756 -0.77051 -0.74462 -0.73110 -0.71646 -0.69725 -0.69243 -0.65113 -0.63846 -0.61718 -0.61080 -0.59398 -0.58500 -0.57235 -0.53972 -0.53521 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46814 -0.46269 -0.45735 -0.45246 -0.44444 -0.43495 -0.42220 -0.42012 -0.41774 -0.40856 -0.40545 -0.39709 -0.39583 -0.39455 -0.39376 -0.38561 -0.37858 -0.37252 -0.36808 -0.36568 -0.35609 -0.35247 -0.34420 -0.32596 -0.32152 -0.29949 -0.29198 -0.27664 -0.27094 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2.09694 2.10579 2.12101 2.12852 2.13187 2.14710 2.15806 2.16067 2.16860 2.17241 2.17455 2.19671 2.21719 2.22606 2.24248 2.28629 2.29338 2.29730 2.30621 2.31862 2.32664 2.33871 2.34489 2.35510 2.38695 2.40205 2.41427 2.43242 2.43491 2.43867 2.44377 2.45466 2.46624 2.47346 2.48718 2.49290 2.50297 2.50937 2.51586 2.52835 2.54258 2.55271 2.56577 2.57640 2.58303 2.59075 2.59261 2.59390 2.61305 2.61713 2.61995 2.63290 2.64360 2.66023 2.66196 2.67183 2.67480 2.69185 2.69923 2.70291 2.71136 2.72073 2.73715 2.74960 2.75237 2.76562 2.77227 2.77787 2.78474 2.79665 2.80342 2.81188 2.81985 2.82222 2.83294 2.83729 2.84612 2.85829 2.87392 2.87566 2.88249 2.88926 2.89855 2.91238 2.91781 2.93082 2.93360 2.94237 2.95330 2.96699 2.96981 2.98145 2.98607 2.98910 3.01865 3.02774 3.03968 3.05741 3.07835 3.08405 3.09209 3.11689 3.12138 3.13338 3.14540 3.15650 3.18132 3.20437 3.21178 3.21939 3.22984 3.23414 3.25509 3.27774 3.30847 3.33072 3.34974 3.37280 3.38661 3.39478 3.42061 3.43470 3.45399 3.47226 3.51555 3.56081 3.58688 3.60216 3.61806 3.64347 3.67982 3.70352 3.71832 3.77738 3.79471 3.79673 3.80568 3.80772 3.82244 3.82667 3.83997 3.85345 3.87662 3.90033 3.92347 3.97447 4.03175 4.04443 4.06340 4.07558 4.09135 4.12532 4.13598 4.18028 4.22901 4.24270 4.28971 4.31274 4.36314 4.37771 4.40013 4.71225 4.85105 4.86264 4.87050 4.99448 5.05599 5.12672 5.20114 5.25803 5.47053 5.47436 5.74760 5.81832 5.82868 23.63508 23.65437 23.87371 23.88589 23.92380 23.93181 23.94276 23.95468 23.96328 23.97617 23.98955 24.00496 24.03089 24.08153 24.08830 24.09978 24.11113 24.18610 24.18900 35.57629 35.62627 49.91833 49.99494 50.04447 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 39 40 41 42 43 44 45 46 O O O N N C C C 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 H H H H H H -0.061846 0.054011 -0.478317 -0.186202 -0.059274 0.946317 -0.661330 0.210491 -0.183860 0.396900 0.142696 -0.185656 0.122103 -0.266735 -0.329903 -0.399225 -0.625489 -0.303800 -0.373090 -0.549349 -0.550270 -0.094667 -0.302417 -0.253193 0.232180 0.192753 0.161179 0.159682 0.162984 0.149269 0.146666 0.169151 0.171490 0.163193 0.180677 0.177306 0.156899 0.177988 0.166869 0.345630 0.182055 0.180099 0.181588 0.173969 0.174068 0.186411 -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 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.061846 0.054011 -0.478317 -0.186202 0.286356 0.946317 -0.236397 0.210491 -0.183860 0.396900 0.303875 -0.025974 0.122103 -0.103752 -0.180634 -0.399225 -0.478823 -0.134650 -0.201601 -0.028173 -0.048513 -0.094667 0.241324 0.281255 0.00000 9.90692557e-01 3.21898925e+00 -3.73985559e-01 3.74747430e+02 1.67954388e+01 4.14708390e+02 3.76065997e+01 8.33576884e+00 3.24515124e+02 -8.5213 -5.4963 -0.0008 -0.0007 0.0009 11.2265 23.5008 31.2131 41.1676 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4014 30.9154 41.1259 61.8150 67.7749 68.4451 76.5939 94.2346 113.8323 118.3634 132.0732 135.6827 146.6446 151.1122 166.1513 192.4044 197.7072 216.8374 247.6080 267.5275 291.8370 301.4206 318.8475 327.2894 333.7792 374.1805 386.5985 396.7739 426.4619 461.7746 464.1875 467.4562 521.5230 529.6677 546.9267 550.7324 603.1800 605.3225 636.9557 645.6033 716.9395 720.7715 734.2200 753.5521 774.3204 777.2970 796.0312 798.1947 818.7542 850.4168 874.9548 896.2623 918.7090 925.6940 958.7766 974.5200 1004.1231 1012.3484 1012.8616 1019.0485 1028.6603 1037.8408 1046.9146 1056.2388 1060.7369 1069.4503 1106.6793 1145.1460 1147.5620 1148.5703 1169.8340 1171.1784 1184.8133 1185.7789 1212.4163 1219.3460 1235.0185 1251.2063 1255.4524 1284.0745 1297.5532 1312.4128 1318.3200 1333.1283 1342.5649 1406.0926 1406.5740 1411.6911 1436.2418 1446.8809 1460.6020 1462.5219 1466.6332 1466.8443 1469.4085 1469.9151 1471.5403 1482.0965 1486.0223 1486.3475 1501.3608 1518.7333 1533.7597 1547.7660 1609.5615 1611.9881 1619.0708 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5.7137 6.2391 12.4178 1.0377 1.0382 1.0299 1.0352 1.0611 1.1003 1.0980 1.1018 1.1046 1.1052 1.1026 1.1090 1.1051 1.1028 1.0879 1.0880 1.0946 1.0893 1.0934 1.0982 1.0896 1.0788 0.0016 0.0024 0.0047 0.0057 0.0034 0.0116 0.0121 0.0158 0.0311 0.0221 0.0308 0.0120 0.0277 0.0170 0.0350 0.0626 0.0688 0.1097 0.1471 0.1960 0.1767 0.1901 0.2911 0.3215 0.2405 0.3616 0.3118 0.4496 0.3664 0.3497 0.5694 0.4963 0.6006 0.3032 0.6139 0.5687 0.7766 0.8911 1.3467 1.2704 1.3739 1.3787 1.0227 0.9063 1.1044 0.8440 1.3365 2.8782 0.4959 1.5796 0.6355 0.7231 2.2346 1.6948 0.7194 0.7887 1.0186 0.8192 3.6506 1.4793 1.1323 3.2035 1.3342 0.9902 1.0068 1.6167 3.0720 1.1036 1.3956 1.6687 1.0200 1.3910 0.9190 1.3851 1.5573 1.9525 1.7680 2.4238 3.4978 1.4185 2.6853 1.6514 2.8167 2.0465 2.9516 1.4716 1.5814 1.4716 2.6358 1.5245 1.4281 1.3156 1.3305 1.3362 1.3359 2.4977 1.4255 1.3589 1.4806 1.4762 1.5236 3.0594 3.8482 2.9080 9.4291 8.7339 12.0721 9.0188 9.9578 23.2062 5.5816 5.6028 5.5859 5.6562 5.8360 6.1159 6.1241 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #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 dimoxystrobin CONF35 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 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 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 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 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 684 A 660 A 660 1040 684 87 87 2167.4596932062 46 46 46 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 -0.0556876869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.693726 0.000000 4.230875 4.097872 0.000000 3.327089 1.383405 2.721914 0.000000 3.495831 4.620751 2.265033 3.520724 0.000000 2.481092 3.105189 4.778373 3.254266 3.690810 0.000000 1.438911 3.217229 4.975040 3.370470 4.163977 1.513929 0.000000 3.020593 2.668057 3.735718 2.457793 2.868867 1.405201 2.553752 0.000000 1.377300 4.915226 4.551820 4.363977 3.279853 3.117088 2.439439 3.625356 0.000000 2.348741 5.664436 4.337038 4.847048 3.336772 4.364867 3.688430 4.577569 1.409247 0.000000 2.446101 5.702347 5.528085 5.301087 3.802212 3.190551 2.878261 3.921788 1.393042 2.440264 0.000000 3.636224 4.195266 6.024217 4.540272 4.675355 1.396811 2.512232 2.410663 4.009194 5.349205 3.600701 0.000000 3.715352 6.999963 6.219598 6.466493 4.302923 4.462335 4.280309 5.037984 2.429661 2.836582 1.403343 4.711829 0.000000 4.362264 3.566830 4.323581 3.416847 3.335200 2.428083 3.831087 1.399457 4.767560 5.674174 4.808936 2.774574 5.729853 0.000000 3.617880 6.946455 5.175616 6.078776 3.874635 5.334035 4.829943 5.536326 2.393756 1.391612 2.770573 6.121101 2.421146 6.448041 0.000000 2.907855 2.220953 2.414366 1.281821 2.410288 2.536589 3.004185 1.490392 3.649623 4.215436 4.404176 3.798092 5.478327 2.474446 5.304080 0.000000 4.156078 7.531859 6.051660 6.788833 4.322659 5.384724 5.077389 5.738840 2.781136 2.439246 2.405202 5.868398 1.393642 6.479595 1.398399 5.852848 0.000000 4.814509 4.808314 6.410316 5.119745 4.989194 2.431204 3.806097 2.794653 5.077399 6.324781 4.568497 1.393235 5.466367 2.407923 6.972065 4.283713 6.614069 0.000000 5.108908 4.550302 5.679648 4.663410 4.414633 2.810929 4.324379 2.425895 5.395681 6.464239 5.094764 2.411262 5.931913 1.392510 7.116420 3.767413 6.891870 1.393393 0.000000 2.754521 5.424851 3.824193 4.484232 3.687619 4.996332 4.186995 4.993195 2.531075 1.504488 3.816623 6.194121 4.340945 6.174960 2.533259 4.197020 3.825949 7.188013 7.179264 0.000000 4.963736 8.019285 7.469490 7.612479 5.384896 5.170725 5.214331 5.842541 3.804637 4.344916 2.517781 5.012828 1.508503 6.290722 3.816632 6.553853 2.535657 5.553316 6.168717 5.849204 0.000000 3.385551 3.605876 1.240602 2.351852 1.341575 3.633110 3.989157 2.611132 3.670045 3.763421 4.493941 4.832137 5.263903 3.270796 4.635561 1.511918 5.311980 5.225554 4.577575 3.651999 6.436318 0.000000 4.491279 5.969308 2.780710 4.765391 1.456595 5.055136 5.390045 4.318550 3.950417 3.521831 4.423443 5.967297 4.506171 4.670801 3.608724 3.784524 4.113142 6.242724 5.658733 3.823518 5.580827 2.442060 0.000000 4.638606 1.438947 4.854968 2.314950 5.812503 4.438747 4.260586 4.104414 5.949179 6.564360 6.868559 5.486638 8.185164 4.959354 7.911626 3.472553 8.633345 6.140285 5.914829 6.059904 9.272739 4.662934 7.063332 0.000000 2.001625 2.570812 5.086246 3.023823 4.744297 2.144590 1.090969 2.918276 3.277760 4.345625 3.920480 3.155529 5.317553 4.211706 5.609511 3.092174 6.019966 4.375581 4.803840 4.507594 6.292108 4.265549 6.012380 3.371062 0.000000 2.085513 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5.430581 6.680173 4.403870 6.308747 5.782124 6.388515 3.378249 2.135624 3.855891 7.158750 3.399726 7.277789 1.085340 5.978704 2.151013 7.977345 8.029077 2.727211 4.684746 5.115948 3.822652 8.536331 6.480509 6.039330 4.936904 7.384774 7.594441 0.000000 5.240125 8.577784 6.846337 7.794151 5.087492 6.381981 6.142919 6.694988 3.865760 3.413636 3.393014 6.771718 2.150846 7.325335 2.154432 6.822474 1.084731 7.416484 7.672949 4.686899 2.749378 6.169103 4.637482 9.691917 7.099171 6.107177 4.280184 6.834970 7.795570 2.472055 0.000000 5.725423 5.789939 7.472311 6.183675 5.963432 3.408430 4.661472 3.878572 5.901400 7.178701 5.210063 2.149524 5.980542 3.393389 7.727501 5.367624 7.216464 1.083952 2.154062 8.135199 5.805173 6.282056 7.145865 7.070039 5.236574 4.641528 4.312424 2.471698 4.293136 8.753754 7.942834 0.000000 6.163713 5.402118 6.327825 5.499070 5.090400 3.894652 5.408117 3.405494 6.386146 7.397419 6.019948 3.397072 6.728012 2.149075 7.959824 4.623039 7.668127 2.155921 1.083745 8.120919 6.827586 5.301718 6.217276 6.715091 5.867441 5.860024 5.461233 4.292930 2.476958 8.838515 8.368357 2.489797 0.000000 3.831882 6.387567 4.232384 5.352777 4.225250 6.024056 5.267995 5.935792 3.433200 2.147965 4.587643 7.199505 4.840587 7.037108 2.631448 5.068122 4.028060 8.139502 8.067045 1.091441 6.328100 4.282030 3.986514 6.960388 5.595840 5.785692 5.546262 7.535353 7.256371 2.367115 4.695776 9.078774 8.962172 0.000000 2.730898 4.666884 2.787613 3.585072 3.078717 4.661440 4.050574 4.394077 2.846554 2.158580 4.164728 5.960870 4.838496 5.532856 3.254745 3.370741 4.459448 6.849378 6.666521 1.093371 6.318334 2.747894 3.380975 5.300143 4.254600 4.814666 4.918788 6.446900 5.723742 3.486684 5.346063 7.860317 7.573517 1.770407 0.000000 2.748306 5.371997 4.498905 4.629634 4.555311 5.175499 4.097772 5.353353 2.852606 2.158883 4.172645 6.376226 4.851875 6.647873 3.263601 4.578994 4.475011 7.500308 7.617907 1.094634 6.331720 4.336403 4.864455 5.817739 4.233279 4.550059 4.926354 6.586558 7.045061 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2.088603 4.894897 2.601632 5.939233 4.744830 4.221258 4.563743 5.697874 6.180263 6.750711 5.893401 8.051294 5.612325 7.560273 3.778506 8.392679 6.727093 6.608858 5.516434 9.234280 4.799164 7.088338 1.092375 3.275029 5.032634 6.732605 6.349956 5.862678 8.120578 9.453938 7.674840 7.486461 6.380897 4.841708 5.125065 10.143669 9.469701 9.190992 6.090595 6.981666 7.513406 7.893835 1.794686 0.000000 5.178063 2.018321 5.863672 3.219389 6.622764 4.684466 4.531979 4.552451 6.520558 7.284058 7.313831 5.522136 8.679108 5.316578 8.632943 4.232678 9.256734 6.152396 6.065365 6.895084 9.663569 5.556254 7.940744 1.089568 3.567849 5.238159 7.039971 5.978184 5.618669 9.327936 10.328835 6.977392 6.836969 7.844758 6.215856 6.581096 10.644479 9.845457 9.445712 6.613231 8.050853 8.322880 8.663527 1.788470 1.788006 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2083,-.3884,-1.6157;-3.4223,-.495,-.944;-1.1549,-2.7449,1.623;-2.6361,-1.3267,-.1669;.2415,-.9737,1.8307;-1.0568,1.4862,-.5953;-.6083,.7724,-1.8528;-1.5893,.7931,.505;1.4835,-.2435,-1.1158;2.1599,-1.4525,-.8572;2.0835,.9866,-.8566;-.9627,2.8783,-.5296;3.3753,1.052,-.3121;-1.9913,1.497,1.6457;3.4406,-1.3683,-.3193;-1.754,-.6882,.5093;4.0469,-.139,-.0422;-1.3859,3.5787,.598;-1.8978,2.8855,1.6929;1.4967,-2.7745,-1.1324;4.0026,2.3963,-.0387;-.8717,-1.5638,1.3699;1.2664,-1.7291,2.5382;-4.3438,-1.273,-1.7289;-1.4763,.3751,-2.381;-.091,1.4672,-2.5193;1.5602,1.91,-1.062;-.5399,3.417,-1.3709;-2.3867,.9491,2.4938;3.9743,-2.288,-.1015;5.0431,-.1129,.3862;-1.302,4.6591,.6255;-2.2194,3.419,2.5798;2.159,-3.6004,-.8667;.5697,-2.8821,-.5628;1.2302,-2.8743,-2.1894;4.9536,2.2908,.4875;4.1916,2.9376,-.9716;3.3426,3.0232,.5685;.4785,-.0514,1.491;1.6333,-2.5546,1.924;.8673,-2.135,3.4697;2.0921,-1.0578,2.7648;-5.003,-1.8555,-1.0812;-3.8022,-1.9303,-2.4129;-4.923,-.5424,-2.2928; 0.3212914 0.2174321 0.1782912 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.74D-07 NBFU= 656 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= 681 679 680 681 681 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75904499170 -1072.75904499180 -0.000000000098 -1072.75904499 2 1.068168752745e+03 -6.834995445050e+03 2.526649763442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. PT2221.900S Sun May 1 21:46:35 2022 -19.18397 -19.15719 -19.10504 -14.38458 -14.35097 -10.29157 -10.23494 -10.23258 -10.22932 -10.21363 -10.20081 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11174 -1.06762 -1.05317 -0.93669 -0.90266 -0.86851 -0.85873 -0.79394 -0.77756 -0.77051 -0.74462 -0.73110 -0.71646 -0.69725 -0.69243 -0.65113 -0.63846 -0.61718 -0.61080 -0.59398 -0.58500 -0.57235 -0.53972 -0.53521 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46814 -0.46269 -0.45735 -0.45246 -0.44444 -0.43495 -0.42220 -0.42012 -0.41774 -0.40856 -0.40545 -0.39709 -0.39583 -0.39455 -0.39376 -0.38561 -0.37858 -0.37252 -0.36808 -0.36568 -0.35609 -0.35247 -0.34420 -0.32596 -0.32152 -0.29949 -0.29198 -0.27664 -0.27094 -0.26290 -0.25854 -0.24446 -0.22292 -0.06175 -0.03201 -0.02568 -0.01154 -0.00040 0.00342 0.01489 0.01623 0.01997 0.03009 0.03069 0.03478 0.03527 0.03967 0.04471 0.04880 0.05217 0.05416 0.05901 0.06067 0.06275 0.06671 0.07021 0.07736 0.07950 0.08038 0.08545 0.08865 0.09130 0.09609 0.10032 0.10408 0.10459 0.10728 0.10897 0.11048 0.11372 0.12254 0.12575 0.13009 0.13160 0.13415 0.13535 0.13700 0.14037 0.14472 0.14841 0.15143 0.15479 0.15731 0.15847 0.16127 0.16556 0.16866 0.17418 0.17623 0.17712 0.17927 0.18309 0.18751 0.19017 0.19158 0.19312 0.19432 0.19561 0.19907 0.20258 0.20722 0.21099 0.21137 0.21415 0.21541 0.21784 0.21910 0.22100 0.22251 0.22635 0.23000 0.23252 0.23569 0.23764 0.24135 0.24289 0.24402 0.24741 0.24868 0.25186 0.25580 0.25919 0.25964 0.26429 0.26783 0.27033 0.27215 0.27508 0.27689 0.28034 0.28368 0.29061 0.29450 0.29674 0.29980 0.30257 0.30616 0.30689 0.31189 0.31524 0.31876 0.32238 0.32482 0.32695 0.32801 0.33602 0.33657 0.33941 0.34442 0.34919 0.35311 0.35534 0.35779 0.36089 0.36235 0.36757 0.37501 0.37646 0.38117 0.38508 0.38618 0.39456 0.39603 0.40114 0.41803 0.41911 0.42410 0.42836 0.43430 0.44039 0.44193 0.45346 0.46294 0.46826 0.47674 0.48321 0.49254 0.50025 0.50167 0.50609 0.51431 0.51877 0.52207 0.53773 0.54462 0.54774 0.55170 0.55761 0.56055 0.56316 0.57274 0.57429 0.57916 0.58328 0.59103 0.59183 0.59712 0.60105 0.60769 0.61181 0.61831 0.61961 0.62611 0.63444 0.64189 0.64774 0.65142 0.65928 0.66072 0.66841 0.67603 0.67949 0.68616 0.69021 0.69581 0.69839 0.70045 0.70231 0.70637 0.71158 0.71392 0.71545 0.72175 0.72613 0.72875 0.73222 0.73538 0.74295 0.74861 0.75302 0.75743 0.76181 0.76330 0.76917 0.77705 0.78090 0.78444 0.78922 0.79719 0.80226 0.80562 0.80851 0.81687 0.82292 0.83022 0.83765 0.84747 0.86115 0.86317 0.87209 0.87757 0.88581 0.89426 0.90372 0.91275 0.91550 0.93095 0.93705 0.94205 0.95148 0.95582 0.96040 0.96456 0.97556 0.97624 0.98843 0.99678 1.00581 1.01245 1.02274 1.02452 1.03707 1.04011 1.04481 1.04848 1.05103 1.06133 1.06664 1.07312 1.08364 1.09248 1.09982 1.10233 1.11318 1.12310 1.12963 1.14564 1.15612 1.17314 1.17704 1.18213 1.19312 1.20331 1.21129 1.21918 1.22860 1.24381 1.24465 1.26898 1.27686 1.29236 1.30844 1.31186 1.32940 1.34297 1.35948 1.36458 1.37213 1.38015 1.38496 1.39736 1.40762 1.41634 1.41818 1.43773 1.44936 1.45218 1.47047 1.47830 1.48203 1.49642 1.50537 1.51468 1.51795 1.52356 1.53326 1.53868 1.54027 1.55359 1.56222 1.56602 1.56949 1.57100 1.57459 1.57969 1.58258 1.58544 1.59111 1.59351 1.59730 1.60528 1.61533 1.62384 1.62800 1.63248 1.64123 1.64538 1.65052 1.65840 1.66547 1.67345 1.67757 1.68734 1.69560 1.70614 1.71475 1.72911 1.72946 1.73768 1.74689 1.75579 1.76254 1.76659 1.76885 1.78283 1.78311 1.79302 1.80518 1.81424 1.82142 1.82519 1.82672 1.84297 1.84847 1.85641 1.86430 1.87163 1.87860 1.88130 1.89175 1.90651 1.91505 1.92522 1.93102 1.94204 1.94327 1.95426 1.95667 1.96151 1.97295 1.97501 1.98936 1.99113 2.00489 2.01329 2.02103 2.02576 2.03683 2.04395 2.05720 2.06901 2.07648 2.08662 2.09694 2.10579 2.12101 2.12852 2.13187 2.14710 2.15806 2.16067 2.16860 2.17241 2.17455 2.19671 2.21719 2.22606 2.24248 2.28629 2.29338 2.29730 2.30621 2.31862 2.32664 2.33871 2.34489 2.35510 2.38695 2.40205 2.41427 2.43242 2.43491 2.43867 2.44377 2.45466 2.46624 2.47346 2.48718 2.49290 2.50297 2.50937 2.51586 2.52835 2.54258 2.55271 2.56577 2.57640 2.58303 2.59075 2.59261 2.59390 2.61305 2.61713 2.61995 2.63290 2.64360 2.66023 2.66196 2.67183 2.67480 2.69185 2.69923 2.70291 2.71136 2.72073 2.73715 2.74960 2.75237 2.76562 2.77227 2.77787 2.78474 2.79665 2.80342 2.81188 2.81985 2.82222 2.83294 2.83729 2.84612 2.85829 2.87392 2.87566 2.88249 2.88926 2.89855 2.91238 2.91781 2.93082 2.93360 2.94237 2.95330 2.96699 2.96981 2.98145 2.98607 2.98910 3.01865 3.02774 3.03968 3.05741 3.07835 3.08405 3.09209 3.11689 3.12138 3.13338 3.14540 3.15650 3.18132 3.20437 3.21178 3.21939 3.22984 3.23414 3.25509 3.27774 3.30847 3.33072 3.34974 3.37280 3.38661 3.39478 3.42061 3.43470 3.45399 3.47226 3.51555 3.56081 3.58688 3.60216 3.61806 3.64347 3.67982 3.70352 3.71832 3.77738 3.79471 3.79673 3.80568 3.80772 3.82244 3.82667 3.83997 3.85345 3.87662 3.90033 3.92347 3.97447 4.03175 4.04443 4.06340 4.07558 4.09135 4.12532 4.13598 4.18028 4.22901 4.24270 4.28971 4.31274 4.36314 4.37771 4.40013 4.71225 4.85105 4.86264 4.87050 4.99448 5.05599 5.12672 5.20114 5.25803 5.47053 5.47436 5.74760 5.81832 5.82868 23.63508 23.65437 23.87371 23.88589 23.92380 23.93181 23.94276 23.95468 23.96328 23.97617 23.98955 24.00496 24.03089 24.08153 24.08830 24.09978 24.11113 24.18610 24.18900 35.57629 35.62627 49.91833 49.99494 50.04447 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 39 40 41 42 43 44 45 46 O O O N N C C C 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 H H H H H H -0.061846 0.054012 -0.478317 -0.186202 -0.059273 0.946317 -0.661330 0.210491 -0.183860 0.396900 0.142696 -0.185656 0.122103 -0.266735 -0.329903 -0.399225 -0.625489 -0.303800 -0.373091 -0.549349 -0.550270 -0.094668 -0.302417 -0.253193 0.232180 0.192753 0.161179 0.159682 0.162984 0.149269 0.146666 0.169151 0.171490 0.163193 0.180677 0.177306 0.156899 0.177988 0.166869 0.345630 0.182055 0.180099 0.181588 0.173969 0.174068 0.186411 -0.00000 2.5181 8.1819 -0.9506 8.6132 -133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986 4.3329 -7.8502 3.5173 -8.6595 14.0880 7.3986 -40.1793 89.4854 1.1738 32.2822 -13.9361 -10.3239 -32.5260 16.8451 -30.2027 -37.5075 -4589.3743 -2968.5143 -1504.6972 137.5160 273.9189 -135.3541 109.7817 84.4427 6.7588 -1308.9411 -1022.4592 -759.7371 63.1518 36.6836 -24.9445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2022-05-01T00:00:00.000 0 Wavefunction dimoxystrobin CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.759045 RMSD=7.035e-09 Dipole=1.3423903,3.087019,-0.3892789 Quadrupole=0.8900513,-4.1844866,3.2944353,-7.1767985,11.0936788,4.2307841 PG=C01 [X(C19H22N2O3)] 0 0.2422628079 -0.4497892364 -1.5890515271 0 -3.4024994642 -0.1565713186 -1.0662301642 0 -1.4905621916 -2.5772253449 1.6314508058 0 -2.7405781733 -1.0497165504 -0.2428468537 0 0.0776486837 -0.9597191391 1.8654688287 0 -0.8546498373 1.5701426643 -0.654987557 0 -0.4358949002 0.7854657844 -1.880102778 0 -1.5007411529 0.9614857863 0.4343664092 0 1.5050491047 -0.4298964899 -1.0395701644 0 2.0380000038 -1.6976882827 -0.7319281059 0 2.2222763545 0.7351834324 -0.7773875282 0 -0.6152104896 2.9455424267 -0.6099753757 0 3.4912901631 0.6752620931 -0.1812449866 0 -1.8698082299 1.7288222759 1.5449808891 0 3.2982975101 -1.7378795202 -0.1431836059 0 -1.8226003072 -0.4935473879 0.4579089135 0 4.020894639 -0.5739087763 0.1370763479 0 -1.0050758247 3.7113333695 0.4866896549 0 -1.6306276897 3.100379492 1.5715696548 0 1.2488389194 -2.9478092604 -1.0110478288 0 4.2472959405 1.9512570129 0.0942086991 0 -1.0732465923 -1.4386425562 1.3695895024 0 0.9875639003 -1.8037451368 2.6279277941 0 -4.370238631 -0.8496203 -1.87476692 0 -1.3199030212 0.4708922621 -2.4366879301 0 0.1783555097 1.4068579063 -2.5367542603 0 1.8089348612 1.7040599187 -1.0205028121 0 -0.1045959313 3.4178336269 -1.4424241635 0 -2.3543227022 1.2446300914 2.3855110583 0 3.7217776467 -2.7038832748 0.1126747539 0 4.9966093425 -0.644102809 0.6057933544 0 -0.8075316608 4.7770662191 0.498621931 0 -1.9280046006 3.6841252054 2.4348835166 0 1.8082976414 -3.8331504365 -0.7037696137 0 0.2939727773 -2.9441142851 -0.4784335401 0 1.0148829773 -3.0418707222 -2.0762431775 0 5.1602030306 1.7571567204 0.6610209142 0 4.5294045155 2.448982694 -0.8394822559 0 3.6346367482 2.6576419923 0.6624529778 0 0.4248922641 -0.0753890528 1.5196888869 0 1.2881164264 -2.676771813 2.0440723588 0 0.5111856272 -2.144608859 3.5491668078 0 1.8706035673 -1.2189155123 2.8766698599 0 -5.1126870656 -1.3447930941 -1.2446998539 0 -3.8754372425 -1.5754246892 -2.5241222138 0 -4.8456387133 -0.0743428802 -2.4748484281 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2423,-.4498,-1.5891;-3.4025,-.1566,-1.0662;-1.4906,-2.5772,1.6315;-2.7406,-1.0497,-.2428;.0776,-.9597,1.8655;-.8547,1.5701,-.655;-.4359,.7855,-1.8801;-1.5007,.9615,.4344;1.505,-.4299,-1.0396;2.038,-1.6977,-.7319;2.2223,.7352,-.7774;-.6152,2.9455,-.61;3.4913,.6753,-.1812;-1.8698,1.7288,1.545;3.2983,-1.7379,-.1432;-1.8226,-.4935,.4579;4.0209,-.5739,.1371;-1.0051,3.7113,.4867;-1.6306,3.1004,1.5716;1.2488,-2.9478,-1.011;4.2473,1.9513,.0942;-1.0732,-1.4386,1.3696;.9876,-1.8037,2.6279;-4.3702,-.8496,-1.8748;-1.3199,.4709,-2.4367;.1784,1.4069,-2.5368;1.8089,1.7041,-1.0205;-.1046,3.4178,-1.4424;-2.3543,1.2446,2.3855;3.7218,-2.7039,.1127;4.9966,-.6441,.6058;-.8075,4.7771,.4986;-1.928,3.6841,2.4349;1.8083,-3.8331,-.7038;.294,-2.9441,-.4784;1.0149,-3.0419,-2.0762;5.1602,1.7572,.661;4.5294,2.449,-.8395;3.6346,2.6576,.6625;.4249,-.0754,1.5197;1.2881,-2.6768,2.0441;.5112,-2.1446,3.5492;1.8706,-1.2189,2.8767;-5.1127,-1.3448,-1.2447;-3.8754,-1.5754,-2.5241;-4.8456,-.0743,-2.4748; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #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 dimoxystrobin CONF35 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 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 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 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 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 684 A 660 A 660 1040 684 87 87 2167.4596932062 46 46 46 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 -0.0556876869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.693726 0.000000 4.230875 4.097872 0.000000 3.327089 1.383405 2.721914 0.000000 3.495831 4.620751 2.265033 3.520724 0.000000 2.481092 3.105189 4.778373 3.254266 3.690810 0.000000 1.438911 3.217229 4.975040 3.370470 4.163977 1.513929 0.000000 3.020593 2.668057 3.735718 2.457793 2.868867 1.405201 2.553752 0.000000 1.377300 4.915226 4.551820 4.363977 3.279853 3.117088 2.439439 3.625356 0.000000 2.348741 5.664436 4.337038 4.847048 3.336772 4.364867 3.688430 4.577569 1.409247 0.000000 2.446101 5.702347 5.528085 5.301087 3.802212 3.190551 2.878261 3.921788 1.393042 2.440264 0.000000 3.636224 4.195266 6.024217 4.540272 4.675355 1.396811 2.512232 2.410663 4.009194 5.349205 3.600701 0.000000 3.715352 6.999963 6.219598 6.466493 4.302923 4.462335 4.280309 5.037984 2.429661 2.836582 1.403343 4.711829 0.000000 4.362264 3.566830 4.323581 3.416847 3.335200 2.428083 3.831087 1.399457 4.767560 5.674174 4.808936 2.774574 5.729853 0.000000 3.617880 6.946455 5.175616 6.078776 3.874635 5.334035 4.829943 5.536326 2.393756 1.391612 2.770573 6.121101 2.421146 6.448041 0.000000 2.907855 2.220953 2.414366 1.281821 2.410288 2.536589 3.004185 1.490392 3.649623 4.215436 4.404176 3.798092 5.478327 2.474446 5.304080 0.000000 4.156078 7.531859 6.051660 6.788833 4.322659 5.384724 5.077389 5.738840 2.781136 2.439246 2.405202 5.868398 1.393642 6.479595 1.398399 5.852848 0.000000 4.814509 4.808314 6.410316 5.119745 4.989194 2.431204 3.806097 2.794653 5.077399 6.324781 4.568497 1.393235 5.466367 2.407923 6.972065 4.283713 6.614069 0.000000 5.108908 4.550302 5.679648 4.663410 4.414633 2.810929 4.324379 2.425895 5.395681 6.464239 5.094764 2.411262 5.931913 1.392510 7.116420 3.767413 6.891870 1.393393 0.000000 2.754521 5.424851 3.824193 4.484232 3.687619 4.996332 4.186995 4.993195 2.531075 1.504488 3.816623 6.194121 4.340945 6.174960 2.533259 4.197020 3.825949 7.188013 7.179264 0.000000 4.963736 8.019285 7.469490 7.612479 5.384896 5.170725 5.214331 5.842541 3.804637 4.344916 2.517781 5.012828 1.508503 6.290722 3.816632 6.553853 2.535657 5.553316 6.168717 5.849204 0.000000 3.385551 3.605876 1.240602 2.351852 1.341575 3.633110 3.989157 2.611132 3.670045 3.763421 4.493941 4.832137 5.263903 3.270796 4.635561 1.511918 5.311980 5.225554 4.577575 3.651999 6.436318 0.000000 4.491279 5.969308 2.780710 4.765391 1.456595 5.055136 5.390045 4.318550 3.950417 3.521831 4.423443 5.967297 4.506171 4.670801 3.608724 3.784524 4.113142 6.242724 5.658733 3.823518 5.580827 2.442060 0.000000 4.638606 1.438947 4.854968 2.314950 5.812503 4.438747 4.260586 4.104414 5.949179 6.564360 6.868559 5.486638 8.185164 4.959354 7.911626 3.472553 8.633345 6.140285 5.914829 6.059904 9.272739 4.662934 7.063332 0.000000 2.001625 2.570812 5.086246 3.023823 4.744297 2.144590 1.090969 2.918276 3.277760 4.345625 3.920480 3.155529 5.317553 4.211706 5.609511 3.092174 6.019966 4.375581 4.803840 4.507594 6.292108 4.265549 6.012380 3.371062 0.000000 2.085513 4.174838 6.002678 4.451623 4.999040 2.152860 1.092988 3.441697 2.715758 4.043993 2.779232 2.590323 4.130278 4.578122 5.035136 4.072269 5.083101 3.981498 4.797787 4.736754 4.875922 4.992284 6.134878 5.120511 1.769413 0.000000 2.723376 5.533813 6.020709 5.374579 4.292074 2.691880 2.573322 3.690802 2.155570 3.421642 1.081054 2.754322 2.143151 4.485027 3.851602 4.494800 3.379630 3.770866 4.527597 4.685476 2.692451 4.888363 5.127416 6.740418 3.649097 2.246361 0.000000 3.885913 4.877916 6.878251 5.324133 5.489839 2.143968 2.688993 3.391933 4.190260 5.591430 3.612924 1.084784 4.694962 3.859187 6.312613 4.675650 5.953864 2.149066 3.393186 6.522214 4.842628 5.694828 6.710102 6.049280 3.339161 2.306869 2.603198 0.000000 5.040879 3.869956 3.990146 3.510197 3.323264 3.405820 4.699645 2.148427 5.424940 6.137439 5.586477 3.858828 6.409649 1.084291 6.873265 2.649460 7.000424 3.392730 2.151753 6.488138 7.023586 3.142166 4.529852 5.157497 4.992224 5.538003 5.398585 4.943397 0.000000 4.481499 7.657280 5.430581 6.680173 4.403870 6.308747 5.782124 6.388515 3.378249 2.135624 3.855891 7.158750 3.399726 7.277789 1.085340 5.978704 2.151013 7.977345 8.029077 2.727211 4.684746 5.115948 3.822652 8.536331 6.480509 6.039330 4.936904 7.384774 7.594441 0.000000 5.240125 8.577784 6.846337 7.794151 5.087492 6.381981 6.142919 6.694988 3.865760 3.413636 3.393014 6.771718 2.150846 7.325335 2.154432 6.822474 1.084731 7.416484 7.672949 4.686899 2.749378 6.169103 4.637482 9.691917 7.099171 6.107177 4.280184 6.834970 7.795570 2.472055 0.000000 5.725423 5.789939 7.472311 6.183675 5.963432 3.408430 4.661472 3.878572 5.901400 7.178701 5.210063 2.149524 5.980542 3.393389 7.727501 5.367624 7.216464 1.083952 2.154062 8.135199 5.805173 6.282056 7.145865 7.070039 5.236574 4.641528 4.312424 2.471698 4.293136 8.753754 7.942834 0.000000 6.163713 5.402118 6.327825 5.499070 5.090400 3.894652 5.408117 3.405494 6.386146 7.397419 6.019948 3.397072 6.728012 2.149075 7.959824 4.623039 7.668127 2.155921 1.083745 8.120919 6.827586 5.301718 6.217276 6.715091 5.867441 5.860024 5.461233 4.292930 2.476958 8.838515 8.368357 2.489797 0.000000 3.831882 6.387567 4.232384 5.352777 4.225250 6.024056 5.267995 5.935792 3.433200 2.147965 4.587643 7.199505 4.840587 7.037108 2.631448 5.068122 4.028060 8.139502 8.067045 1.091441 6.328100 4.282030 3.986514 6.960388 5.595840 5.785692 5.546262 7.535353 7.256371 2.367115 4.695776 9.078774 8.962172 0.000000 2.730898 4.666884 2.787613 3.585072 3.078717 4.661440 4.050574 4.394077 2.846554 2.158580 4.164728 5.960870 4.838496 5.532856 3.254745 3.370741 4.459448 6.849378 6.666521 1.093371 6.318334 2.747894 3.380975 5.300143 4.254600 4.814666 4.918788 6.446900 5.723742 3.486684 5.346063 7.860317 7.573517 1.770407 0.000000 2.748306 5.371997 4.498905 4.629634 4.555311 5.175499 4.097772 5.353353 2.852606 2.158883 4.172645 6.376226 4.851875 6.647873 3.263601 4.578994 4.475011 7.500308 7.617907 1.094634 6.331720 4.336403 4.864455 5.817739 4.233279 4.550059 4.926354 6.586558 7.045061 3.497553 5.366261 8.431305 8.616837 1.771811 1.755638 0.000000 5.841196 8.942350 7.997580 8.433140 5.887654 6.159976 6.222363 6.712126 4.586432 4.860495 3.427078 6.031840 2.159902 7.085425 4.040881 7.339378 2.646962 6.469920 6.982029 6.342814 1.091948 7.040674 5.827492 10.200727 7.296715 5.930201 3.749845 5.907659 7.726878 4.719177 2.407459 6.690298 7.556619 6.659539 6.861523 6.907022 0.000000 5.229179 8.351971 8.222425 8.090088 6.225282 5.458428 5.338949 6.340189 4.180276 4.838754 2.874683 5.173617 2.158018 6.866893 4.419307 7.119668 3.217161 5.829471 6.647066 6.317983 1.095032 7.168216 6.530946 9.547578 6.377955 4.785226 2.826417 4.772439 7.696541 5.301971 3.445908 5.974394 7.344738 6.847484 6.866930 6.635579 1.768627 0.000000 5.121875 7.773637 7.389889 7.430171 5.213896 4.803332 5.151588 5.413047 4.118849 4.843805 2.786351 4.445578 2.159214 5.651591 4.481382 6.305019 3.296686 4.761102 5.361485 6.317731 1.094181 6.280426 5.547437 9.100352 6.239713 4.872912 2.659858 4.357782 6.390083 5.390343 3.572072 4.924597 5.927745 6.879859 6.621279 6.844561 1.771505 1.760670 0.000000 3.136526 4.619794 3.152878 3.751806 1.011030 3.012345 3.611178 2.441536 2.800397 3.209946 3.027239 3.839702 3.586007 2.919155 3.712880 2.520606 3.884762 4.177459 3.783300 3.915905 4.555223 2.031111 2.128851 5.925795 4.358400 4.325803 3.396261 4.610540 3.196269 4.445011 4.696726 5.109576 4.528538 4.580213 3.498459 4.698812 5.149631 5.365181 4.301950 0.000000 4.387807 6.166625 2.810911 4.909958 2.108412 5.469246 5.509851 4.858580 3.821565 3.037616 4.524901 6.502080 4.587172 5.443422 3.115515 4.118124 3.940399 6.963624 6.489823 3.067371 5.829010 2.750259 1.092426 7.121290 6.065210 6.236311 5.371644 7.158179 5.362960 3.107047 4.466913 7.895559 7.138430 3.026291 2.724487 4.145474 6.046950 6.715221 5.989240 2.790578 0.000000 5.417197 6.369546 2.805670 5.113915 2.103986 5.774063 6.241736 4.837112 4.998451 4.567130 5.471755 6.669098 5.545148 4.968839 4.644015 4.210515 5.140770 6.780109 6.000680 4.688797 6.532333 2.785565 1.091699 7.411097 6.784113 7.054228 6.113778 7.499062 4.588265 4.736050 5.570816 7.678179 6.416028 4.756169 4.111928 5.718744 6.721497 7.517141 6.414879 2.899638 1.775423 0.000000 4.815155 6.669382 3.833146 5.569830 2.074704 5.261032 5.653704 4.699464 4.011623 3.644067 4.158643 5.973163 3.945298 4.945021 3.380407 4.473960 3.541914 6.187802 5.711236 4.300002 4.841565 3.314487 1.087960 7.852429 6.423905 6.250084 4.871914 6.637426 4.915312 3.643027 3.906303 6.984219 6.218071 4.433695 4.088862 5.346660 4.958586 5.859393 4.800236 2.288915 1.777035 1.776845 0.000000 5.440138 2.090087 4.786535 2.591849 6.063086 5.193794 5.178236 4.602645 6.683827 7.177729 7.638480 6.247972 8.901684 5.267418 8.491909 3.801074 9.269622 6.740519 6.309966 6.564546 10.013286 4.812525 7.240231 1.092433 4.370670 6.102141 7.566678 6.913949 5.243293 9.040872 10.301124 7.684445 6.997968 7.374589 5.690076 6.412383 10.898905 10.369516 9.806752 6.318071 7.318502 7.432954 8.109740 0.000000 4.369996 2.088603 4.894897 2.601632 5.939233 4.744830 4.221258 4.563743 5.697874 6.180263 6.750711 5.893401 8.051294 5.612325 7.560273 3.778506 8.392679 6.727093 6.608858 5.516434 9.234280 4.799164 7.088338 1.092375 3.275029 5.032634 6.732605 6.349956 5.862678 8.120578 9.453938 7.674840 7.486461 6.380897 4.841708 5.125065 10.143669 9.469701 9.190992 6.090595 6.981666 7.513406 7.893835 1.794686 0.000000 5.178063 2.018321 5.863672 3.219389 6.622764 4.684466 4.531979 4.552451 6.520558 7.284058 7.313831 5.522136 8.679108 5.316578 8.632943 4.232678 9.256734 6.152396 6.065365 6.895084 9.663569 5.556254 7.940744 1.089568 3.567849 5.238159 7.039971 5.978184 5.618669 9.327936 10.328835 6.977392 6.836969 7.844758 6.215856 6.581096 10.644479 9.845457 9.445712 6.613231 8.050853 8.322880 8.663527 1.788470 1.788006 0.000000 C19H22N2O3 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2083,-.3884,-1.6157;-3.4223,-.495,-.944;-1.1549,-2.7449,1.623;-2.6361,-1.3267,-.1669;.2415,-.9737,1.8307;-1.0568,1.4862,-.5953;-.6083,.7724,-1.8528;-1.5893,.7931,.505;1.4835,-.2435,-1.1158;2.1599,-1.4525,-.8572;2.0835,.9866,-.8566;-.9627,2.8783,-.5296;3.3753,1.052,-.3121;-1.9913,1.497,1.6457;3.4406,-1.3683,-.3193;-1.754,-.6882,.5093;4.0469,-.139,-.0422;-1.3859,3.5787,.598;-1.8978,2.8855,1.6929;1.4967,-2.7745,-1.1324;4.0026,2.3963,-.0387;-.8717,-1.5638,1.3699;1.2664,-1.7291,2.5382;-4.3438,-1.273,-1.7289;-1.4763,.3751,-2.381;-.091,1.4672,-2.5193;1.5602,1.91,-1.062;-.5399,3.417,-1.3709;-2.3867,.9491,2.4938;3.9743,-2.288,-.1015;5.0431,-.1129,.3862;-1.302,4.6591,.6255;-2.2194,3.419,2.5798;2.159,-3.6004,-.8667;.5697,-2.8821,-.5628;1.2302,-2.8743,-2.1894;4.9536,2.2908,.4875;4.1916,2.9376,-.9716;3.3426,3.0232,.5685;.4785,-.0514,1.491;1.6333,-2.5546,1.924;.8673,-2.135,3.4697;2.0921,-1.0578,2.7648;-5.003,-1.8555,-1.0812;-3.8022,-1.9303,-2.4129;-4.923,-.5424,-2.2928; 0.3212914 0.2174321 0.1782912 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.74D-07 NBFU= 656 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= 681 679 680 681 681 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75904499170 -1072.75904499172 -0.000000000014 -1072.75904499 2 1.068168752745e+03 -6.834995445050e+03 2.526649763442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7526 330.40 0.0219 0.000 87 88 0.70526 -1072.62114032 2 Singlet-A 4.3689 283.79 0.0139 0.000 85 88 -0.13664 86 88 0.67414 3 Singlet-A 4.4427 279.07 0.0127 0.000 81 88 -0.16904 83 88 -0.29790 84 88 -0.12002 85 88 0.55984 86 88 0.18412 4 Singlet-A 4.5415 273.00 0.0100 0.000 87 89 0.69258 5 Singlet-A 4.7316 262.03 0.0110 0.000 83 88 -0.16612 84 88 0.66164 85 90 -0.10228 6 Singlet-A 4.7554 260.72 0.0032 0.000 87 90 0.69340 7 Singlet-A 4.9396 251.00 0.1384 0.000 81 88 0.40738 83 88 0.38096 85 88 0.36464 87 91 0.10488 8 Singlet-A 4.9596 249.99 0.0262 0.000 81 88 -0.10316 86 92 0.28108 87 91 0.60601 9 Singlet-A 5.0490 245.56 0.0468 0.000 80 88 0.50263 81 88 -0.32718 82 88 0.26994 83 88 0.19935 85 88 0.10804 10 Singlet-A 5.1540 240.56 0.0098 0.000 84 89 0.15981 84 90 -0.10362 85 89 0.11658 85 90 0.20334 86 89 0.60815 PT51494.400S Sun May 1 22:22:36 2022 -19.18397 -19.15719 -19.10504 -14.38458 -14.35097 -10.29157 -10.23494 -10.23258 -10.22932 -10.21363 -10.20081 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11174 -1.06762 -1.05317 -0.93669 -0.90266 -0.86851 -0.85873 -0.79394 -0.77756 -0.77051 -0.74462 -0.73110 -0.71646 -0.69725 -0.69243 -0.65113 -0.63846 -0.61718 -0.61080 -0.59398 -0.58500 -0.57235 -0.53972 -0.53521 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46814 -0.46269 -0.45735 -0.45246 -0.44444 -0.43495 -0.42220 -0.42012 -0.41774 -0.40856 -0.40545 -0.39709 -0.39583 -0.39455 -0.39376 -0.38561 -0.37858 -0.37252 -0.36808 -0.36568 -0.35609 -0.35247 -0.34420 -0.32596 -0.32152 -0.29949 -0.29198 -0.27664 -0.27094 -0.26290 -0.25854 -0.24446 -0.22292 -0.06175 -0.03201 -0.02568 -0.01154 -0.00040 0.00342 0.01489 0.01623 0.01997 0.03009 0.03069 0.03478 0.03527 0.03967 0.04471 0.04880 0.05217 0.05416 0.05901 0.06067 0.06275 0.06671 0.07021 0.07736 0.07950 0.08038 0.08545 0.08865 0.09130 0.09609 0.10032 0.10408 0.10459 0.10728 0.10897 0.11048 0.11372 0.12254 0.12575 0.13009 0.13160 0.13415 0.13535 0.13700 0.14037 0.14472 0.14841 0.15143 0.15479 0.15731 0.15847 0.16127 0.16556 0.16866 0.17418 0.17623 0.17712 0.17927 0.18309 0.18751 0.19017 0.19158 0.19312 0.19432 0.19561 0.19907 0.20258 0.20722 0.21099 0.21137 0.21415 0.21541 0.21784 0.21910 0.22100 0.22251 0.22635 0.23000 0.23252 0.23569 0.23764 0.24135 0.24289 0.24402 0.24741 0.24868 0.25186 0.25580 0.25919 0.25964 0.26429 0.26783 0.27033 0.27215 0.27508 0.27689 0.28034 0.28368 0.29061 0.29450 0.29674 0.29980 0.30257 0.30616 0.30689 0.31189 0.31524 0.31876 0.32238 0.32482 0.32695 0.32801 0.33602 0.33657 0.33941 0.34442 0.34919 0.35311 0.35534 0.35779 0.36089 0.36235 0.36757 0.37501 0.37646 0.38117 0.38508 0.38618 0.39456 0.39603 0.40114 0.41803 0.41911 0.42410 0.42836 0.43430 0.44039 0.44193 0.45346 0.46294 0.46826 0.47674 0.48321 0.49254 0.50025 0.50167 0.50609 0.51431 0.51877 0.52207 0.53773 0.54462 0.54774 0.55170 0.55761 0.56055 0.56316 0.57274 0.57429 0.57916 0.58328 0.59103 0.59183 0.59712 0.60105 0.60769 0.61181 0.61831 0.61961 0.62611 0.63444 0.64189 0.64774 0.65142 0.65928 0.66072 0.66841 0.67603 0.67949 0.68616 0.69021 0.69581 0.69839 0.70045 0.70231 0.70637 0.71158 0.71392 0.71545 0.72175 0.72613 0.72875 0.73222 0.73538 0.74295 0.74861 0.75302 0.75743 0.76181 0.76330 0.76917 0.77705 0.78090 0.78444 0.78922 0.79719 0.80226 0.80562 0.80851 0.81687 0.82292 0.83022 0.83765 0.84747 0.86115 0.86317 0.87209 0.87757 0.88581 0.89426 0.90372 0.91275 0.91550 0.93095 0.93705 0.94205 0.95148 0.95582 0.96040 0.96456 0.97556 0.97624 0.98843 0.99678 1.00581 1.01245 1.02274 1.02452 1.03707 1.04011 1.04481 1.04848 1.05103 1.06133 1.06664 1.07312 1.08364 1.09248 1.09982 1.10233 1.11318 1.12310 1.12963 1.14564 1.15612 1.17314 1.17704 1.18213 1.19312 1.20331 1.21129 1.21918 1.22860 1.24381 1.24465 1.26898 1.27686 1.29236 1.30844 1.31186 1.32940 1.34297 1.35948 1.36458 1.37213 1.38015 1.38496 1.39736 1.40762 1.41634 1.41818 1.43773 1.44936 1.45218 1.47047 1.47830 1.48203 1.49642 1.50537 1.51468 1.51795 1.52356 1.53326 1.53868 1.54027 1.55359 1.56222 1.56602 1.56949 1.57100 1.57459 1.57969 1.58258 1.58544 1.59111 1.59351 1.59730 1.60528 1.61533 1.62384 1.62800 1.63248 1.64123 1.64538 1.65052 1.65840 1.66547 1.67345 1.67757 1.68734 1.69560 1.70614 1.71475 1.72911 1.72946 1.73768 1.74689 1.75579 1.76254 1.76659 1.76885 1.78283 1.78311 1.79302 1.80518 1.81424 1.82142 1.82519 1.82672 1.84297 1.84847 1.85641 1.86430 1.87163 1.87860 1.88130 1.89175 1.90651 1.91505 1.92522 1.93102 1.94204 1.94327 1.95426 1.95667 1.96151 1.97295 1.97501 1.98936 1.99113 2.00489 2.01329 2.02103 2.02576 2.03683 2.04395 2.05720 2.06901 2.07648 2.08662 2.09694 2.10579 2.12101 2.12852 2.13187 2.14710 2.15806 2.16067 2.16860 2.17241 2.17455 2.19671 2.21719 2.22606 2.24248 2.28629 2.29338 2.29730 2.30621 2.31862 2.32664 2.33871 2.34489 2.35510 2.38695 2.40205 2.41427 2.43242 2.43491 2.43867 2.44377 2.45466 2.46624 2.47346 2.48718 2.49290 2.50297 2.50937 2.51586 2.52835 2.54258 2.55271 2.56577 2.57640 2.58303 2.59075 2.59261 2.59390 2.61305 2.61713 2.61995 2.63290 2.64360 2.66023 2.66196 2.67183 2.67480 2.69185 2.69923 2.70291 2.71136 2.72073 2.73715 2.74960 2.75237 2.76562 2.77227 2.77787 2.78474 2.79665 2.80342 2.81188 2.81985 2.82222 2.83294 2.83729 2.84612 2.85829 2.87392 2.87566 2.88249 2.88926 2.89855 2.91238 2.91781 2.93082 2.93360 2.94237 2.95330 2.96699 2.96981 2.98145 2.98607 2.98910 3.01865 3.02774 3.03968 3.05741 3.07835 3.08405 3.09209 3.11689 3.12138 3.13338 3.14540 3.15650 3.18132 3.20437 3.21178 3.21939 3.22984 3.23414 3.25509 3.27774 3.30847 3.33072 3.34974 3.37280 3.38661 3.39478 3.42061 3.43470 3.45399 3.47226 3.51555 3.56081 3.58688 3.60216 3.61806 3.64347 3.67982 3.70352 3.71832 3.77738 3.79471 3.79673 3.80568 3.80772 3.82244 3.82667 3.83997 3.85345 3.87662 3.90033 3.92347 3.97447 4.03175 4.04443 4.06340 4.07558 4.09135 4.12532 4.13598 4.18028 4.22901 4.24270 4.28971 4.31274 4.36314 4.37771 4.40013 4.71225 4.85105 4.86264 4.87050 4.99448 5.05599 5.12672 5.20114 5.25803 5.47053 5.47436 5.74760 5.81832 5.82868 23.63508 23.65437 23.87371 23.88589 23.92380 23.93181 23.94276 23.95468 23.96328 23.97617 23.98955 24.00496 24.03089 24.08153 24.08830 24.09978 24.11113 24.18610 24.18900 35.57629 35.62627 49.91833 49.99494 50.04447 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 39 40 41 42 43 44 45 46 O O O N N C C C 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 H H H H H H -0.061846 0.054012 -0.478317 -0.186202 -0.059273 0.946317 -0.661330 0.210491 -0.183860 0.396900 0.142696 -0.185656 0.122103 -0.266735 -0.329903 -0.399225 -0.625489 -0.303800 -0.373091 -0.549349 -0.550270 -0.094668 -0.302417 -0.253193 0.232180 0.192753 0.161179 0.159682 0.162984 0.149269 0.146666 0.169151 0.171490 0.163193 0.180677 0.177306 0.156899 0.177988 0.166869 0.345630 0.182055 0.180099 0.181588 0.173969 0.174068 0.186411 -0.00000 2.5181 8.1819 -0.9506 8.6132 -133.4678 -145.6509 -134.2834 -8.6595 14.0880 7.3986 4.3329 -7.8502 3.5173 -8.6595 14.0880 7.3986 -40.1793 89.4854 1.1738 32.2822 -13.9361 -10.3239 -32.5260 16.8451 -30.2027 -37.5075 -4589.3743 -2968.5143 -1504.6972 137.5160 273.9189 -135.3541 109.7817 84.4427 6.7588 -1308.9411 -1022.4592 -759.7371 63.1518 36.6836 -24.9445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2022-05-01T00:00:00.000 0 Electronicspectrum dimoxystrobin CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.759045 RMSD=7.044e-09 PG=C01 [X(C19H22N2O3)] 0 0.2422628079 -0.4497892364 -1.5890515271 0 -3.4024994642 -0.1565713186 -1.0662301642 0 -1.4905621916 -2.5772253449 1.6314508058 0 -2.7405781733 -1.0497165504 -0.2428468537 0 0.0776486837 -0.9597191391 1.8654688287 0 -0.8546498373 1.5701426643 -0.654987557 0 -0.4358949002 0.7854657844 -1.880102778 0 -1.5007411529 0.9614857863 0.4343664092 0 1.5050491047 -0.4298964899 -1.0395701644 0 2.0380000038 -1.6976882827 -0.7319281059 0 2.2222763545 0.7351834324 -0.7773875282 0 -0.6152104896 2.9455424267 -0.6099753757 0 3.4912901631 0.6752620931 -0.1812449866 0 -1.8698082299 1.7288222759 1.5449808891 0 3.2982975101 -1.7378795202 -0.1431836059 0 -1.8226003072 -0.4935473879 0.4579089135 0 4.020894639 -0.5739087763 0.1370763479 0 -1.0050758247 3.7113333695 0.4866896549 0 -1.6306276897 3.100379492 1.5715696548 0 1.2488389194 -2.9478092604 -1.0110478288 0 4.2472959405 1.9512570129 0.0942086991 0 -1.0732465923 -1.4386425562 1.3695895024 0 0.9875639003 -1.8037451368 2.6279277941 0 -4.370238631 -0.8496203 -1.87476692 0 -1.3199030212 0.4708922621 -2.4366879301 0 0.1783555097 1.4068579063 -2.5367542603 0 1.8089348612 1.7040599187 -1.0205028121 0 -0.1045959313 3.4178336269 -1.4424241635 0 -2.3543227022 1.2446300914 2.3855110583 0 3.7217776467 -2.7038832748 0.1126747539 0 4.9966093425 -0.644102809 0.6057933544 0 -0.8075316608 4.7770662191 0.498621931 0 -1.9280046006 3.6841252054 2.4348835166 0 1.8082976414 -3.8331504365 -0.7037696137 0 0.2939727773 -2.9441142851 -0.4784335401 0 1.0148829773 -3.0418707222 -2.0762431775 0 5.1602030306 1.7571567204 0.6610209142 0 4.5294045155 2.448982694 -0.8394822559 0 3.6346367482 2.6576419923 0.6624529778 0 0.4248922641 -0.0753890528 1.5196888869 0 1.2881164264 -2.676771813 2.0440723588 0 0.5111856272 -2.144608859 3.5491668078 0 1.8706035673 -1.2189155123 2.8766698599 0 -5.1126870656 -1.3447930941 -1.2446998539 0 -3.8754372425 -1.5754246892 -2.5241222138 0 -4.8456387133 -0.0743428802 -2.4748484281 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2423,-.4498,-1.5891;-3.4025,-.1566,-1.0662;-1.4906,-2.5772,1.6315;-2.7406,-1.0497,-.2428;.0776,-.9597,1.8655;-.8547,1.5701,-.655;-.4359,.7855,-1.8801;-1.5007,.9615,.4344;1.505,-.4299,-1.0396;2.038,-1.6977,-.7319;2.2223,.7352,-.7774;-.6152,2.9455,-.61;3.4913,.6753,-.1812;-1.8698,1.7288,1.545;3.2983,-1.7379,-.1432;-1.8226,-.4935,.4579;4.0209,-.5739,.1371;-1.0051,3.7113,.4867;-1.6306,3.1004,1.5716;1.2488,-2.9478,-1.011;4.2473,1.9513,.0942;-1.0732,-1.4386,1.3696;.9876,-1.8037,2.6279;-4.3702,-.8496,-1.8748;-1.3199,.4709,-2.4367;.1784,1.4069,-2.5368;1.8089,1.7041,-1.0205;-.1046,3.4178,-1.4424;-2.3543,1.2446,2.3855;3.7218,-2.7039,.1127;4.9966,-.6441,.6058;-.8075,4.7771,.4986;-1.928,3.6841,2.4349;1.8083,-3.8331,-.7038;.294,-2.9441,-.4784;1.0149,-3.0419,-2.0762;5.1602,1.7572,.661;4.5294,2.449,-.8395;3.6346,2.6576,.6625;.4249,-.0754,1.5197;1.2881,-2.6768,2.0441;.5112,-2.1446,3.5492;1.8706,-1.2189,2.8767;-5.1127,-1.3448,-1.2447;-3.8754,-1.5754,-2.5241;-4.8456,-.0743,-2.4748; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #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 dimoxystrobin CONF35 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 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 1 1 1 1 1 1 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 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 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 1278 A 1134 A 1134 1634 1278 87 87 2167.4596932062 46 46 46 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 -0.0556876869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.693726 0.000000 4.230875 4.097872 0.000000 3.327089 1.383405 2.721914 0.000000 3.495831 4.620751 2.265033 3.520724 0.000000 2.481092 3.105189 4.778373 3.254266 3.690810 0.000000 1.438911 3.217229 4.975040 3.370470 4.163977 1.513929 0.000000 3.020593 2.668057 3.735718 2.457793 2.868867 1.405201 2.553752 0.000000 1.377300 4.915226 4.551820 4.363977 3.279853 3.117088 2.439439 3.625356 0.000000 2.348741 5.664436 4.337038 4.847048 3.336772 4.364867 3.688430 4.577569 1.409247 0.000000 2.446101 5.702347 5.528085 5.301087 3.802212 3.190551 2.878261 3.921788 1.393042 2.440264 0.000000 3.636224 4.195266 6.024217 4.540272 4.675355 1.396811 2.512232 2.410663 4.009194 5.349205 3.600701 0.000000 3.715352 6.999963 6.219598 6.466493 4.302923 4.462335 4.280309 5.037984 2.429661 2.836582 1.403343 4.711829 0.000000 4.362264 3.566830 4.323581 3.416847 3.335200 2.428083 3.831087 1.399457 4.767560 5.674174 4.808936 2.774574 5.729853 0.000000 3.617880 6.946455 5.175616 6.078776 3.874635 5.334035 4.829943 5.536326 2.393756 1.391612 2.770573 6.121101 2.421146 6.448041 0.000000 2.907855 2.220953 2.414366 1.281821 2.410288 2.536589 3.004185 1.490392 3.649623 4.215436 4.404176 3.798092 5.478327 2.474446 5.304080 0.000000 4.156078 7.531859 6.051660 6.788833 4.322659 5.384724 5.077389 5.738840 2.781136 2.439246 2.405202 5.868398 1.393642 6.479595 1.398399 5.852848 0.000000 4.814509 4.808314 6.410316 5.119745 4.989194 2.431204 3.806097 2.794653 5.077399 6.324781 4.568497 1.393235 5.466367 2.407923 6.972065 4.283713 6.614069 0.000000 5.108908 4.550302 5.679648 4.663410 4.414633 2.810929 4.324379 2.425895 5.395681 6.464239 5.094764 2.411262 5.931913 1.392510 7.116420 3.767413 6.891870 1.393393 0.000000 2.754521 5.424851 3.824193 4.484232 3.687619 4.996332 4.186995 4.993195 2.531075 1.504488 3.816623 6.194121 4.340945 6.174960 2.533259 4.197020 3.825949 7.188013 7.179264 0.000000 4.963736 8.019285 7.469490 7.612479 5.384896 5.170725 5.214331 5.842541 3.804637 4.344916 2.517781 5.012828 1.508503 6.290722 3.816632 6.553853 2.535657 5.553316 6.168717 5.849204 0.000000 3.385551 3.605876 1.240602 2.351852 1.341575 3.633110 3.989157 2.611132 3.670045 3.763421 4.493941 4.832137 5.263903 3.270796 4.635561 1.511918 5.311980 5.225554 4.577575 3.651999 6.436318 0.000000 4.491279 5.969308 2.780710 4.765391 1.456595 5.055136 5.390045 4.318550 3.950417 3.521831 4.423443 5.967297 4.506171 4.670801 3.608724 3.784524 4.113142 6.242724 5.658733 3.823518 5.580827 2.442060 0.000000 4.638606 1.438947 4.854968 2.314950 5.812503 4.438747 4.260586 4.104414 5.949179 6.564360 6.868559 5.486638 8.185164 4.959354 7.911626 3.472553 8.633345 6.140285 5.914829 6.059904 9.272739 4.662934 7.063332 0.000000 2.001625 2.570812 5.086246 3.023823 4.744297 2.144590 1.090969 2.918276 3.277760 4.345625 3.920480 3.155529 5.317553 4.211706 5.609511 3.092174 6.019966 4.375581 4.803840 4.507594 6.292108 4.265549 6.012380 3.371062 0.000000 2.085513 4.174838 6.002678 4.451623 4.999040 2.152860 1.092988 3.441697 2.715758 4.043993 2.779232 2.590323 4.130278 4.578122 5.035136 4.072269 5.083101 3.981498 4.797787 4.736754 4.875922 4.992284 6.134878 5.120511 1.769413 0.000000 2.723376 5.533813 6.020709 5.374579 4.292074 2.691880 2.573322 3.690802 2.155570 3.421642 1.081054 2.754322 2.143151 4.485027 3.851602 4.494800 3.379630 3.770866 4.527597 4.685476 2.692451 4.888363 5.127416 6.740418 3.649097 2.246361 0.000000 3.885913 4.877916 6.878251 5.324133 5.489839 2.143968 2.688993 3.391933 4.190260 5.591430 3.612924 1.084784 4.694962 3.859187 6.312613 4.675650 5.953864 2.149066 3.393186 6.522214 4.842628 5.694828 6.710102 6.049280 3.339161 2.306869 2.603198 0.000000 5.040879 3.869956 3.990146 3.510197 3.323264 3.405820 4.699645 2.148427 5.424940 6.137439 5.586477 3.858828 6.409649 1.084291 6.873265 2.649460 7.000424 3.392730 2.151753 6.488138 7.023586 3.142166 4.529852 5.157497 4.992224 5.538003 5.398585 4.943397 0.000000 4.481499 7.657280 5.430581 6.680173 4.403870 6.308747 5.782124 6.388515 3.378249 2.135624 3.855891 7.158750 3.399726 7.277789 1.085340 5.978704 2.151013 7.977345 8.029077 2.727211 4.684746 5.115948 3.822652 8.536331 6.480509 6.039330 4.936904 7.384774 7.594441 0.000000 5.240125 8.577784 6.846337 7.794151 5.087492 6.381981 6.142919 6.694988 3.865760 3.413636 3.393014 6.771718 2.150846 7.325335 2.154432 6.822474 1.084731 7.416484 7.672949 4.686899 2.749378 6.169103 4.637482 9.691917 7.099171 6.107177 4.280184 6.834970 7.795570 2.472055 0.000000 5.725423 5.789939 7.472311 6.183675 5.963432 3.408430 4.661472 3.878572 5.901400 7.178701 5.210063 2.149524 5.980542 3.393389 7.727501 5.367624 7.216464 1.083952 2.154062 8.135199 5.805173 6.282056 7.145865 7.070039 5.236574 4.641528 4.312424 2.471698 4.293136 8.753754 7.942834 0.000000 6.163713 5.402118 6.327825 5.499070 5.090400 3.894652 5.408117 3.405494 6.386146 7.397419 6.019948 3.397072 6.728012 2.149075 7.959824 4.623039 7.668127 2.155921 1.083745 8.120919 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2083,-.3884,-1.6157;-3.4223,-.495,-.944;-1.1549,-2.7449,1.623;-2.6361,-1.3267,-.1669;.2415,-.9737,1.8307;-1.0568,1.4862,-.5953;-.6083,.7724,-1.8528;-1.5893,.7931,.505;1.4835,-.2435,-1.1158;2.1599,-1.4525,-.8572;2.0835,.9866,-.8566;-.9627,2.8783,-.5296;3.3753,1.052,-.3121;-1.9913,1.497,1.6457;3.4406,-1.3683,-.3193;-1.754,-.6882,.5093;4.0469,-.139,-.0422;-1.3859,3.5787,.598;-1.8978,2.8855,1.6929;1.4967,-2.7745,-1.1324;4.0026,2.3963,-.0387;-.8717,-1.5638,1.3699;1.2664,-1.7291,2.5382;-4.3438,-1.273,-1.7289;-1.4763,.3751,-2.381;-.091,1.4672,-2.5193;1.5602,1.91,-1.062;-.5399,3.417,-1.3709;-2.3867,.9491,2.4938;3.9743,-2.288,-.1015;5.0431,-.1129,.3862;-1.302,4.6591,.6255;-2.2194,3.419,2.5798;2.159,-3.6004,-.8667;.5697,-2.8821,-.5628;1.2302,-2.8743,-2.1894;4.9536,2.2908,.4875;4.1916,2.9376,-.9716;3.3426,3.0232,.5685;.4785,-.0514,1.491;1.6333,-2.5546,1.924;.8673,-2.135,3.4697;2.0921,-1.0578,2.7648;-5.003,-1.8555,-1.0812;-3.8022,-1.9303,-2.4129;-4.923,-.5424,-2.2928; 0.3212914 0.2174321 0.1782912 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= 1134 RedAO= T EigKep= 1.04D-06 NBF= 1134 NBsUse= 1127 1.00D-06 EigRej= 9.75D-07 NBFU= 1127 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= 1260 1260 1260 1260 1260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76527636582 -1072.83097634923 -0.065699983409 -1072.83105147153 -0.000075122303 -1072.83123517718 -0.000183705649 -1072.83125359892 -0.000018421734 -1072.83125795712 -0.000004358200 -1072.83125816086 -0.000000203742 -1072.83125821180 -0.000000050941 -1072.83125821377 -0.000000001970 -1072.83125821406 -0.000000000294 -1072.83125821413 -0.000000000067 -1072.83125821401 0.000000000122 -1072.83125821 12 1.067853277291e+03 -6.835003304159e+03 2.526900884782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243423782 LenY= 4241789220 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.47112 1.47957 1.48359 1.49107 1.49765 1.50192 1.50288 1.50610 1.51135 1.51877 1.52331 1.52665 1.53666 1.54476 1.54691 1.55175 1.55385 1.55906 1.56413 1.57236 1.58197 1.58953 1.59424 1.59498 1.60469 1.60775 1.61357 1.62293 1.62610 1.63734 1.63918 1.64716 1.65139 1.66352 1.66639 1.67607 1.68293 1.68894 1.69979 1.70815 1.71285 1.71732 1.72794 1.73185 1.73682 1.74672 1.75063 1.76460 1.76942 1.77628 1.78229 1.79101 1.79540 1.80539 1.81539 1.82363 1.82839 1.84339 1.85000 1.85650 1.86883 1.88509 1.88705 1.90436 1.91018 1.91138 1.92415 1.93120 1.93804 1.94137 1.95046 1.95409 1.96085 1.96271 1.97216 1.97910 1.99003 2.00303 2.00802 2.01918 2.02737 2.03134 2.03885 2.04807 2.05086 2.05649 2.05970 2.06610 2.07026 2.07639 2.08846 2.09003 2.10225 2.10704 2.11752 2.12003 2.13118 2.13448 2.14712 2.15039 2.16342 2.16746 2.16870 2.17860 2.18871 2.19731 2.20442 2.21254 2.21555 2.23598 2.24503 2.25017 2.25670 2.26928 2.28210 2.29023 2.30901 2.31508 2.33368 2.33786 2.35138 2.36752 2.38122 2.39668 2.40081 2.41589 2.42249 2.43584 2.44149 2.45209 2.45968 2.46767 2.48251 2.49113 2.50828 2.51603 2.52061 2.53064 2.53822 2.54523 2.55645 2.56384 2.57778 2.60644 2.61900 2.62574 2.64067 2.65526 2.66223 2.67291 2.68381 2.70153 2.70789 2.72104 2.72489 2.73676 2.74440 2.74929 2.75857 2.76031 2.77157 2.78707 2.79507 2.80457 2.81922 2.82150 2.82441 2.83677 2.84518 2.84805 2.85337 2.85712 2.86819 2.87265 2.87822 2.89045 2.89395 2.90436 2.90563 2.91186 2.91384 2.92600 2.92663 2.93095 2.93806 2.93963 2.94508 2.95036 2.95464 2.96849 2.97402 2.98391 2.98554 2.98767 2.99369 3.00134 3.00570 3.02552 3.03224 3.03473 3.03769 3.04765 3.06266 3.07566 3.08289 3.08838 3.09459 3.10376 3.10618 3.11272 3.12471 3.13097 3.13724 3.14797 3.15771 3.16296 3.17262 3.17366 3.18424 3.18962 3.20118 3.20437 3.20949 3.22512 3.23237 3.24019 3.24464 3.25121 3.25638 3.25933 3.26715 3.27222 3.27463 3.28039 3.28909 3.29175 3.30110 3.30740 3.31012 3.31643 3.31843 3.32364 3.33297 3.34220 3.34325 3.35367 3.35911 3.36071 3.36308 3.38319 3.38867 3.39432 3.39794 3.40337 3.40971 3.42009 3.42898 3.43499 3.43644 3.44270 3.45187 3.45964 3.46933 3.47595 3.49303 3.49794 3.50163 3.50915 3.51759 3.52037 3.52551 3.53559 3.53925 3.54291 3.54878 3.55344 3.56142 3.57295 3.58117 3.58489 3.58525 3.59162 3.60458 3.61002 3.61282 3.61988 3.63156 3.63709 3.64731 3.65838 3.66306 3.66824 3.67760 3.68149 3.69356 3.69928 3.70654 3.72040 3.73671 3.74080 3.75139 3.75945 3.77572 3.78287 3.78585 3.79635 3.80604 3.80703 3.81144 3.81928 3.83130 3.83918 3.85185 3.85967 3.86308 3.87354 3.88075 3.90962 3.92331 3.93105 3.94647 3.95025 3.95850 3.97733 3.99940 4.01360 4.02081 4.03670 4.05473 4.05515 4.06257 4.07113 4.09712 4.10765 4.12742 4.13170 4.14990 4.16011 4.16334 4.17500 4.18231 4.19881 4.20255 4.21089 4.21677 4.22525 4.23808 4.24435 4.24813 4.25378 4.26518 4.27190 4.27985 4.28546 4.28814 4.30112 4.31163 4.32050 4.32456 4.32905 4.33301 4.33815 4.34679 4.35396 4.35951 4.36346 4.36749 4.37659 4.37982 4.38553 4.38751 4.39286 4.40195 4.40668 4.41132 4.41715 4.42912 4.43239 4.43626 4.44445 4.45336 4.45830 4.46579 4.47421 4.48803 4.49088 4.49787 4.49961 4.50172 4.50891 4.51192 4.52577 4.53059 4.53574 4.54918 4.55499 4.56614 4.57258 4.58202 4.58660 4.59516 4.61125 4.62299 4.63275 4.63940 4.65945 4.66179 4.66557 4.68195 4.69074 4.70223 4.70979 4.72932 4.73280 4.74685 4.76029 4.77534 4.79019 4.83020 4.83222 4.83677 4.86031 4.87083 4.88585 4.90089 4.91683 4.92345 4.93359 4.94947 4.97514 4.99294 5.00201 5.02509 5.09089 5.09162 5.09909 5.12535 5.16039 5.16448 5.17219 5.24173 5.27547 5.30378 5.31992 5.32815 5.34943 5.35608 5.37525 5.41792 5.44085 5.47156 5.47652 5.49681 5.53443 5.54220 5.59752 5.60324 5.61649 5.65520 5.66227 5.70321 5.71815 5.74191 5.75811 5.78366 5.79750 5.80213 5.81659 5.82215 5.82699 5.83285 5.85111 5.86137 5.87626 5.88024 5.89390 5.90647 5.90811 5.92462 5.93359 5.94706 5.96862 5.97386 5.99009 5.99861 6.04267 6.09251 6.10361 6.13048 6.20692 6.29158 6.32264 6.40555 6.42181 6.46140 6.57890 6.61706 6.66537 6.80157 6.82005 6.97099 7.06486 7.10479 7.14233 7.15207 7.16721 7.18873 7.19990 7.20511 7.20957 7.23130 7.24870 7.27524 7.28013 7.30361 7.32011 7.32661 7.33535 7.33843 7.34501 7.35188 7.36000 7.36422 7.37348 7.37721 7.39169 7.40355 7.41815 7.42386 7.43494 7.44070 7.45797 7.46348 7.48108 7.49137 7.50662 7.51244 7.53786 7.56431 7.57221 7.57983 7.59122 7.62189 7.62883 7.64732 7.67696 7.67810 7.69602 7.70878 7.71135 7.73505 7.78189 7.79852 7.82871 7.84459 7.87422 7.89180 7.89822 7.91093 7.95535 7.96467 7.96838 7.97308 7.97489 7.97973 7.99021 7.99696 8.01492 8.04537 8.05688 8.07317 8.08269 8.09356 8.13107 8.15325 8.17372 8.17626 8.23935 8.27107 8.29251 8.30984 8.33377 8.34425 8.36937 8.38925 8.40578 8.45123 8.46411 8.48666 8.50477 8.55091 8.60420 8.63018 8.78949 8.87712 9.39347 9.40175 10.30622 10.44973 10.45652 10.60908 10.64569 10.84804 11.14430 11.20283 11.26290 11.35009 14.42041 14.42623 14.48853 14.49695 14.50141 14.50811 14.58003 14.63266 14.67279 14.83492 14.87742 15.09158 15.11417 15.11723 15.16883 24.04885 24.14147 24.30591 24.39227 24.43783 24.45060 24.47323 24.96761 24.96901 24.97444 25.00437 25.07651 25.21064 25.36307 25.37063 25.40411 25.42170 25.77578 25.78608 36.18949 36.26958 50.25434 50.33054 50.44758 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 39 40 41 42 43 44 45 46 O O O N N C C C 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 H H H H H H -0.693784 -0.242431 -0.935391 -0.783445 -0.464377 0.809595 -0.164709 0.541298 0.578915 0.419424 -0.609436 -0.409672 0.474918 -0.341882 -0.304770 0.517091 -0.572989 -0.466984 -0.403848 -0.562798 -0.628744 0.810884 -0.151715 -0.149573 0.198319 0.172759 0.164800 0.151453 0.161352 0.138990 0.146101 0.158748 0.159245 0.141027 0.218064 0.169862 0.141703 0.174690 0.173096 0.262881 0.180037 0.158762 0.170824 0.163461 0.167806 0.160443 -0.00000 2.4307 8.0982 -0.9957 8.5135 -133.5469 -145.8510 -134.0989 -8.8449 13.8494 7.3746 4.2853 -8.0187 3.7334 -8.8449 13.8494 7.3746 -41.6546 87.4661 1.0233 31.5326 -12.8945 -10.5774 -31.6774 16.4590 -30.1074 -36.4125 -4598.9842 -2974.2468 -1504.0493 129.9149 266.3739 -133.5352 107.7180 82.3131 6.4470 -1311.4568 -1023.0380 -761.0157 60.3016 35.7696 -24.6744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 APULGAR 2022-05-01T00:00:00.000 0 Single Point dimoxystrobin CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.8312582 RMSD=2.914e-09 Dipole=1.3054003,3.0575358,-0.4078427 Quadrupole=0.8387059,-4.2795242,3.4408183,-7.3250084,10.9102551,4.231675 PG=C01 [X(C19H22N2O3)] 0 0.2422628079 -0.4497892364 -1.5890515271 0 -3.4024994642 -0.1565713186 -1.0662301642 0 -1.4905621916 -2.5772253449 1.6314508058 0 -2.7405781733 -1.0497165504 -0.2428468537 0 0.0776486837 -0.9597191391 1.8654688287 0 -0.8546498373 1.5701426643 -0.654987557 0 -0.4358949002 0.7854657844 -1.880102778 0 -1.5007411529 0.9614857863 0.4343664092 0 1.5050491047 -0.4298964899 -1.0395701644 0 2.0380000038 -1.6976882827 -0.7319281059 0 2.2222763545 0.7351834324 -0.7773875282 0 -0.6152104896 2.9455424267 -0.6099753757 0 3.4912901631 0.6752620931 -0.1812449866 0 -1.8698082299 1.7288222759 1.5449808891 0 3.2982975101 -1.7378795202 -0.1431836059 0 -1.8226003072 -0.4935473879 0.4579089135 0 4.020894639 -0.5739087763 0.1370763479 0 -1.0050758247 3.7113333695 0.4866896549 0 -1.6306276897 3.100379492 1.5715696548 0 1.2488389194 -2.9478092604 -1.0110478288 0 4.2472959405 1.9512570129 0.0942086991 0 -1.0732465923 -1.4386425562 1.3695895024 0 0.9875639003 -1.8037451368 2.6279277941 0 -4.370238631 -0.8496203 -1.87476692 0 -1.3199030212 0.4708922621 -2.4366879301 0 0.1783555097 1.4068579063 -2.5367542603 0 1.8089348612 1.7040599187 -1.0205028121 0 -0.1045959313 3.4178336269 -1.4424241635 0 -2.3543227022 1.2446300914 2.3855110583 0 3.7217776467 -2.7038832748 0.1126747539 0 4.9966093425 -0.644102809 0.6057933544 0 -0.8075316608 4.7770662191 0.498621931 0 -1.9280046006 3.6841252054 2.4348835166 0 1.8082976414 -3.8331504365 -0.7037696137 0 0.2939727773 -2.9441142851 -0.4784335401 0 1.0148829773 -3.0418707222 -2.0762431775 0 5.1602030306 1.7571567204 0.6610209142 0 4.5294045155 2.448982694 -0.8394822559 0 3.6346367482 2.6576419923 0.6624529778 0 0.4248922641 -0.0753890528 1.5196888869 0 1.2881164264 -2.676771813 2.0440723588 0 0.5111856272 -2.144608859 3.5491668078 0 1.8706035673 -1.2189155123 2.8766698599 0 -5.1126870656 -1.3447930941 -1.2446998539 0 -3.8754372425 -1.5754246892 -2.5241222138 0 -4.8456387133 -0.0743428802 -2.4748484281