Gaussian 16 GINC-DEPAZ06 APULGAR Optimization dimethirimol CONF5 water EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 57 57 444 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H19N3O)] C1[X(C11H19N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 190.13719999999995 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4835,2.2697,-.9292;1.3815,1.0981,-.4426;1.3695,-1.151,.1458;3.3623,.0197,.0556;-2.1954,-.024,-.4844;-2.8752,.4122,.8162;-.7,-.0311,-.3755;-4.3986,.4316,.7415;.0288,-1.1368,-.0013;.0065,1.1846,-.6067;2.0287,-.0366,-.0754;-5.0253,-.9479,.5956;-.6529,-2.4425,.2715;4.0939,1.2459,-.1942;4.1366,-1.1409,.445;-2.5039,.6508,-1.2872;-2.5492,-1.0145,-.7763;-2.514,1.4099,1.0797;-2.5611,-.2503,1.6299;-4.7881,.9039,1.6471;-4.7134,1.0691,-.0907;1.8972,1.9531,-.6053;-6.1145,-.8894,.6057;-4.7259,-1.6042,1.4156;-4.7392,-1.4365,-.3367;-1.4381,-2.3366,1.0214;.0601,-3.1821,.6271;-1.1262,-2.8355,-.6302;3.7954,2.0499,.4815;5.1501,1.0597,-.0248;3.9867,1.5885,-1.2257;4.6788,-.9424,1.37;3.488,-1.994,.6017;4.8604,-1.3926,-.3309; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013578/Gau-30746.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013578/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimol/w #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 dimethirimol CONF5 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2335 1.3875 1.3569 1.0116 1.3488 1.3135 1.3412 1.4495 1.4485 1.531 1.4994 1.0931 1.0915 1.5253 1.0933 1.0953 1.3761 1.425 1.5223 1.0931 1.0945 1.4979 1.0908 1.0921 1.0908 1.0909 1.0871 1.0916 1.0919 1.0858 1.0921 1.0905 1.0831 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.8386 115.6862 120.4719 118.1384 121.3704 121.6074 117.0213 112.4893 108.8273 109.9865 109.7376 109.7775 105.7988 113.9214 108.5437 109.3537 109.2815 109.3021 106.1464 123.4899 118.5948 117.8421 113.8503 108.7134 109.3848 108.9155 109.6674 106.0076 124.3675 115.0443 120.588 118.6498 126.583 114.7672 121.0388 117.7465 121.2147 111.1952 111.0878 112.3207 107.4024 107.0902 107.4992 111.6009 110.7425 111.1451 108.2547 106.8973 108.0329 112.2303 108.6059 112.248 107.1922 109.0656 107.2512 110.3639 110.481 110.3927 108.5633 108.3964 108.5812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 179.217 -0.7835 -0.1197 179.8798 0.3139 -179.5824 179.6203 -0.2759 0.3341 -179.8419 -0.0453 179.8474 -0.417 179.6869 179.9292 0.0331 61.4831 179.8108 -61.7778 -118.8479 -0.5202 117.8912 -120.2729 -0.1983 119.9173 60.0589 -179.8665 -59.7509 179.9813 57.988 -57.3979 58.1563 -63.837 -179.2229 -57.3173 -179.3106 65.3035 91.6369 -85.1811 -147.0564 36.1256 -31.1819 152.0001 67.4406 -170.9596 -55.6289 -170.974 -49.3742 65.9566 -55.2085 66.3913 -178.2779 -177.6759 2.5092 -0.8355 179.3496 -2.0091 177.9915 -179.0081 0.9925 176.6437 57.0832 -63.3609 55.156 -64.4044 175.1515 -60.4413 179.9983 59.5542 125.2115 4.534 -115.5582 -54.9572 -175.6347 64.2731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 444 A 692 459 1030.4023053998 34 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= 444 RedAO= T EigKep= 1.65D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 6.87D-07 NBFU= 443 Berny optimization. local minimum Step number 36 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00142 0.00176 0.00309 0.00347 0.00379 0.00458 0.00791 0.01497 0.01608 0.01710 0.01870 0.02095 0.02143 0.02493 0.02981 0.03463 0.03559 0.04168 0.04657 0.04818 0.04872 0.05379 0.05500 0.05594 0.07154 0.07286 0.07319 0.07472 0.07672 0.07889 0.08549 0.08588 0.09426 0.12305 0.12391 0.12788 0.14287 0.15776 0.15790 0.15859 0.15957 0.15999 0.16002 0.16014 0.16070 0.16104 0.16256 0.16382 0.16512 0.18852 0.21557 0.21939 0.22064 0.22676 0.22967 0.23226 0.25022 0.25109 0.27139 0.29321 0.30015 0.30394 0.31032 0.32329 0.33474 0.33678 0.34234 0.34307 0.34411 0.34441 0.34473 0.34543 0.34569 0.34590 0.34639 0.34682 0.34726 0.34751 0.34782 0.34959 0.35174 0.35402 0.35678 0.36114 0.37861 0.38656 0.42580 0.43176 0.45490 0.47280 0.48423 0.53157 0.58967 0.66976 0.81319 -4.94598774e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.36506 2.63679 2.58479 1.91457 2.57456 2.50244 2.56765 2.77062 2.77161 2.91251 2.84811 2.06846 2.06240 2.89913 2.06997 2.07272 2.61738 2.69700 2.89509 2.07079 2.07319 2.84371 2.06764 2.07002 2.06655 2.06405 2.05891 2.06943 2.07093 2.05471 2.06405 2.07062 2.05398 2.05746 2.15737 2.01085 2.11496 2.06284 2.09370 2.06561 2.03138 1.96539 1.89624 1.91917 1.90315 1.91563 1.86116 1.98723 1.89180 1.90242 1.90879 1.90882 1.86051 2.15858 2.06708 2.05625 1.98778 1.89595 1.90493 1.90199 1.91262 1.85592 2.16733 2.00853 2.10730 2.06260 2.20846 2.01213 2.10948 2.06738 2.10620 1.93902 1.93372 1.95243 1.88087 1.87579 1.87897 1.94512 1.92734 1.92485 1.90311 1.87038 1.89137 1.95280 1.89181 1.94295 1.89470 1.90751 1.87161 1.94525 1.92901 1.88919 1.89906 1.90278 1.89784 3.13879 -0.00045 -0.00061 -3.13985 -0.03417 3.09095 3.10510 -0.05296 -0.00057 3.13244 0.03406 -3.09069 0.25241 -2.90563 2.92934 -0.22869 1.06906 -3.12546 -1.07103 -1.61667 0.47200 2.52643 -1.27978 0.83437 2.91104 1.41356 -2.75548 -0.67881 3.11457 0.98616 -1.03234 1.00449 -1.12392 3.14076 -1.02639 3.12838 1.10987 1.59044 -1.49559 -2.58662 0.61054 -0.55377 2.64339 1.15271 -3.00739 -0.99073 -3.01148 -0.88839 1.12827 -0.98003 1.14305 -3.12347 -3.11946 0.03118 -0.03312 3.11752 -0.01790 3.12111 -3.10721 0.03180 3.07660 0.98641 -1.11029 0.95687 -1.13332 3.05316 -1.06736 3.12564 1.02894 2.30136 0.18330 -1.90666 -0.84850 -2.96655 1.22666 0.00001 -0.00002 0.00002 -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 -0.00001 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 -0.00001 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 -0.00001 0.00000 -0.00001 -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 0.00001 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 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0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00019 -0.00022 0.00004 0.00001 0.00025 0.00024 0.00001 0.00001 -0.00007 -0.00009 -0.00009 -0.00009 0.00032 0.00031 0.00023 0.00022 -0.00038 -0.00037 -0.00039 -0.00030 -0.00029 -0.00031 0.00009 0.00010 0.00008 0.00000 0.00001 -0.00000 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00005 -0.00002 -0.00007 -0.00004 -0.00005 -0.00002 -0.00014 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 0.00012 0.00014 0.00009 0.00011 -0.00001 0.00002 0.00002 0.00005 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00019 -0.00018 -0.00018 -0.00019 0.00023 0.00020 0.00022 0.00021 0.00019 0.00020 2.36507 2.63672 2.58485 1.91457 2.57461 2.50242 2.56765 2.77063 2.77161 2.91251 2.84811 2.06846 2.06240 2.89912 2.06997 2.07272 2.61735 2.69703 2.89510 2.07079 2.07319 2.84370 2.06764 2.07002 2.06655 2.06405 2.05891 2.06944 2.07093 2.05470 2.06405 2.07063 2.05397 2.05746 2.15738 2.01087 2.11494 2.06285 2.09368 2.06562 2.03136 1.96537 1.89623 1.91919 1.90315 1.91563 1.86117 1.98724 1.89179 1.90242 1.90879 1.90883 1.86051 2.15858 2.06708 2.05625 1.98778 1.89594 1.90494 1.90199 1.91261 1.85593 2.16732 2.00851 2.10733 2.06262 2.20843 2.01214 2.10948 2.06734 2.10625 1.93901 1.93372 1.95242 1.88087 1.87579 1.87898 1.94516 1.92735 1.92482 1.90311 1.87036 1.89137 1.95280 1.89182 1.94296 1.89470 1.90752 1.87159 1.94528 1.92902 1.88918 1.89905 1.90277 1.89783 3.13861 -0.00066 -0.00057 -3.13984 -0.03393 3.09119 3.10512 -0.05296 -0.00064 3.13234 0.03397 -3.09078 0.25272 -2.90532 2.92957 -0.22847 1.06867 -3.12582 -1.07142 -1.61697 0.47172 2.52612 -1.27969 0.83447 2.91112 1.41356 -2.75546 -0.67881 3.11451 0.98610 -1.03240 1.00443 -1.12397 3.14071 -1.02646 3.12832 1.10982 1.59039 -1.49561 -2.58669 0.61050 -0.55382 2.64337 1.15257 -3.00753 -0.99087 -3.01163 -0.88854 1.12812 -0.98018 1.14290 -3.12362 -3.11934 0.03131 -0.03303 3.11763 -0.01791 3.12113 -3.10719 0.03185 3.07641 0.98622 -1.11048 0.95668 -1.13350 3.05298 -1.06754 3.12546 1.02875 2.30159 0.18351 -1.90645 -0.84829 -2.96637 1.22686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001297 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.789749e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2515 1.3953 1.3678 1.0131 1.3624 1.3242 1.3587 1.4661 1.4667 1.5412 1.5072 1.0946 1.0914 1.5342 1.0954 1.0968 1.3851 1.4272 1.532 1.0958 1.0971 1.5048 1.0941 1.0954 1.0936 1.0922 1.0895 1.0951 1.0959 1.0873 1.0922 1.0957 1.0869 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.6085 115.2129 121.1785 118.1921 119.9602 118.3509 116.3893 112.6085 108.6464 109.9606 109.0422 109.7575 106.6366 113.8596 108.392 109.0006 109.3659 109.3676 106.5994 123.6775 118.4349 117.8144 113.8914 108.6297 109.1446 108.9758 109.5849 106.3365 124.1789 115.0802 120.7391 118.1781 126.5354 115.2863 120.8646 118.4521 120.6765 111.0974 110.7939 111.8659 107.7659 107.475 107.6571 111.4473 110.4285 110.2856 109.0402 107.1649 108.3673 111.8871 108.3929 111.323 108.558 109.2925 107.2355 111.4546 110.5244 108.2428 108.8081 109.021 108.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 179.8396 -0.0255 -0.035 -179.9001 -1.958 177.0981 177.9094 -3.0345 -0.0327 179.4753 1.9516 -177.0834 14.4617 -166.4803 167.839 -13.103 61.2524 -179.0755 -61.3657 -92.6284 27.0437 144.7535 -73.3257 47.806 166.7902 80.991 -157.8773 -38.8931 178.4519 56.5026 -59.149 57.5532 -64.3962 179.9522 -58.808 179.2427 63.5911 91.1254 -85.6908 -148.2026 34.9813 -31.7285 151.4553 66.0454 -172.3109 -56.7646 -172.5449 -50.9012 64.645 -56.1517 65.492 -178.9618 -178.7322 1.7863 -1.8976 178.6208 -1.0255 178.8265 -178.0301 1.8219 176.2761 56.5173 -63.615 54.8243 -64.9345 174.9333 -61.155 179.0862 58.9539 131.8581 10.5026 -109.2438 -48.6154 -169.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305122614 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4835,2.2697,-.9292;1.3815,1.0981,-.4426;1.3695,-1.151,.1458;3.3623,.0197,.0555;-2.1954,-.024,-.4844;-2.8752,.4122,.8162;-.7,-.0311,-.3755;-4.3986,.4316,.7415;.0288,-1.1368,-.0013;.0065,1.1846,-.6067;2.0287,-.0366,-.0754;-5.0253,-.9479,.5956;-.6529,-2.4425,.2715;4.0939,1.2459,-.1942;4.1366,-1.1409,.445;-2.5039,.6508,-1.2872;-2.5492,-1.0144,-.7763;-2.514,1.4099,1.0797;-2.5611,-.2503,1.6299;-4.7881,.9039,1.6471;-4.7134,1.0691,-.0907;1.8972,1.9531,-.6053;-6.1145,-.8894,.6057;-4.7259,-1.6042,1.4156;-4.7392,-1.4365,-.3367;-1.4381,-2.3366,1.0214;.0601,-3.1821,.6271;-1.1262,-2.8355,-.6302;3.7954,2.0499,.4815;5.1501,1.0597,-.0248;3.9867,1.5885,-1.2257;4.6788,-.9424,1.3701;3.488,-1.994,.6017;4.8604,-1.3926,-.3309; 0.000000 2.255568 0.000000 4.036088 2.324781 0.000000 4.563111 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10.471116 6.826187 1.087304 2.536355 7.797035 8.056547 7.784664 8.075900 10.140745 9.895620 3.466478 11.529082 10.420808 10.277515 7.562477 6.696184 7.404867 1.772477 0.000000 4.434345 2.678593 4.074362 2.123020 6.417585 7.185550 5.019928 8.621765 4.995033 3.982611 2.781034 9.525026 6.395369 1.092248 3.357257 6.530232 7.079253 6.767113 7.329598 9.162596 8.699865 2.057157 10.541195 9.641738 9.291785 7.099122 6.545532 6.862877 1.784637 1.754711 0.000000 6.200965 4.030067 3.012244 2.127762 6.648583 7.105542 5.229084 8.616771 4.287549 5.134740 2.843171 9.150048 5.011301 2.948113 1.095727 7.347047 6.990741 6.998735 6.651459 9.041817 9.161218 4.385537 10.234753 8.809938 9.033951 5.659216 4.519470 5.793167 3.125359 3.015128 3.959242 0.000000 6.171418 4.002000 2.508145 2.109590 6.307093 7.096684 4.904692 8.550717 3.808192 5.009695 2.654420 8.887918 4.384994 3.388972 1.086919 6.955030 6.441105 7.195886 6.731755 9.163374 9.029485 4.521683 9.979963 8.605341 8.566194 5.283203 3.861603 4.888720 4.017378 3.490708 4.095141 1.774808 0.000000 6.694769 4.424191 3.778684 2.082381 7.484189 8.207598 5.994986 9.718344 5.139384 5.704101 3.304921 10.249557 5.973251 2.593765 1.088761 8.016550 7.798971 8.099625 7.916178 10.260773 10.125889 4.566131 11.341815 10.024329 9.988019 6.809306 5.535180 6.527540 3.270669 2.174859 3.416670 1.778662 1.768364 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3113,-2.4961,-.4035;-1.4998,-1.1455,-.1623;-1.3762,1.1923,-.1107;-3.4499,.1371,.0378;2.1338,-.2376,-.5825;2.8664,-.3889,.7651;.6396,-.125,-.4202;4.3868,-.5437,.6309;-.0294,1.0799,-.2827;-.1273,-1.3258,-.3373;-2.0968,.0819,-.0724;5.0909,.7005,.08;.7189,2.3847,-.3282;-4.207,-1.0723,.3753;-4.0673,1.4161,.404;2.3608,-1.1094,-1.2041;2.5136,.6348,-1.1171;2.4569,-1.2618,1.2849;2.6434,.4826,1.3926;4.8028,-.7815,1.6163;4.6054,-1.405,-.0124;-2.043,-1.9986,-.102;6.1764,.5644,.0649;4.8725,1.5772,.6994;4.7743,.9289,-.9415;1.5936,2.3664,.3256;.0689,3.2065,-.0294;1.0785,2.5809,-1.3438;-3.9229,-1.4719,1.3554;-5.2644,-.82,.3978;-4.0753,-1.8477,-.3825;-3.9041,1.6516,1.4616;-3.6612,2.2224,-.2013;-5.1376,1.3437,.2177; 1.2996337 0.2938556 0.2503900 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 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= 444 RedAO= T EigKep= 1.68D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.84D-07 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 -2.62448630e+00 1.24833482e+00 4.64614147e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009112763 0.021104572 -0.006319210 0.002460639 0.008357581 -0.002147086 0.001970284 -0.011022993 0.002992740 0.003703207 0.000406805 0.000296223 -0.001985881 -0.002733493 -0.003683405 0.000743020 0.001777251 0.003177752 -0.002609479 0.004067479 -0.002276121 -0.001732655 0.002332654 0.000708065 -0.004390317 -0.005004601 0.000955472 0.002280623 -0.017330794 0.004922190 0.003344372 0.001533194 -0.000142087 -0.002367618 -0.003146224 -0.000637605 -0.001774161 -0.004520412 0.001591178 0.005872964 0.005204859 -0.000858365 0.003869257 -0.006476357 0.002152564 0.000343697 0.001709819 -0.000572323 -0.000000002 -0.000323356 0.000480643 0.000790049 0.001555643 0.000029679 0.000449406 -0.001250865 0.000484791 -0.000666038 0.000725570 0.001718340 -0.000209741 0.001019341 -0.001645343 -0.000289101 0.001837205 -0.000319716 -0.002441175 0.000337719 0.000049189 0.001055947 -0.001104263 0.001757680 0.001020385 -0.000525681 -0.001741451 -0.001462377 0.001050680 0.000734236 0.001763785 -0.000681918 0.000506400 -0.000930262 -0.000032895 -0.001888447 -0.001336123 0.001125929 0.001244586 0.001373525 -0.000811680 0.000357346 -0.001194309 0.000361654 -0.001911983 0.001086584 0.001051512 0.001810640 -0.001098787 -0.000630628 0.000054550 0.001473044 0.000036694 -0.001881120 0.021104572 0.003836402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -670.362413153167 -670.362413581857 -0.000000428689 -670.362413581659 0.000000000198 -670.362413587783 -0.000000006124 -670.362413587890 -0.000000000108 -670.362413587929 -0.000000000039 -670.362413587874 0.000000000055 -670.362413588 7 6.673270448696e+02 -3.608529620145e+03 1.246515520332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 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) PT110080.400S 2022-07-19T15:47:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.562791 -0.371087 -0.293833 -0.123325 -1.043875 -0.171386 1.010295 -0.297098 -0.256648 0.303119 0.245118 -0.535426 -0.621946 -0.358251 -0.250345 0.164630 0.153219 0.148307 0.145661 0.144886 0.140772 0.366402 0.146456 0.144233 0.142053 0.182245 0.162233 0.189607 0.183997 0.190956 0.186682 0.174395 0.185928 0.174817 -0.00000 -19.09536 -14.36952 -14.35358 -14.30244 -10.29475 -10.28071 -10.22585 -10.19945 -10.19327 -10.16969 -10.16147 -10.15980 -10.15595 -10.15572 -10.14808 -1.05087 -1.00968 -0.93454 -0.90643 -0.81448 -0.77918 -0.73890 -0.72569 -0.71413 -0.68914 -0.63793 -0.61765 -0.61261 -0.56825 -0.55514 -0.53897 -0.50442 -0.48744 -0.45862 -0.45218 -0.44863 -0.44366 -0.44212 -0.41746 -0.41084 -0.40991 -0.40512 -0.40217 -0.38675 -0.38295 -0.38087 -0.37529 -0.36777 -0.35452 -0.32823 -0.32122 -0.31963 -0.30262 -0.28147 -0.27841 -0.26958 -0.21472 -0.03358 -0.00075 0.00616 0.01428 0.02111 0.02666 0.02957 0.03473 0.04328 0.04616 0.05160 0.05508 0.06161 0.06308 0.06828 0.07334 0.07652 0.08006 0.08434 0.08779 0.09004 0.09946 0.10311 0.10536 0.11145 0.11479 0.12258 0.12538 0.13060 0.13229 0.13564 0.13952 0.14571 0.15542 0.15852 0.16038 0.16428 0.16816 0.17223 0.17586 0.17765 0.18091 0.18296 0.18851 0.19599 0.19789 0.20238 0.20621 0.21126 0.21452 0.21639 0.21866 0.22335 0.22824 0.23047 0.23830 0.23973 0.24356 0.24578 0.24851 0.25768 0.26022 0.26279 0.26767 0.26889 0.27110 0.27677 0.27831 0.28214 0.28346 0.29013 0.30219 0.30439 0.30859 0.31130 0.31496 0.31678 0.32203 0.32656 0.33315 0.33660 0.34213 0.34832 0.35431 0.35876 0.36402 0.37713 0.38194 0.39169 0.39718 0.40453 0.41873 0.42230 0.43514 0.44492 0.45192 0.46004 0.47056 0.48046 0.49091 0.50064 0.50740 0.51548 0.52433 0.52706 0.53314 0.55368 0.56064 0.57237 0.57743 0.58713 0.59302 0.60440 0.61140 0.62159 0.62548 0.63096 0.63565 0.63688 0.64705 0.65749 0.66206 0.67979 0.68361 0.68706 0.69065 0.69824 0.70101 0.70604 0.71023 0.71444 0.71908 0.72845 0.74064 0.74601 0.75164 0.76089 0.76690 0.78102 0.78531 0.79059 0.79280 0.79925 0.81042 0.83029 0.84090 0.84594 0.85712 0.87296 0.88074 0.89325 0.89839 0.91765 0.93291 0.94505 0.95679 0.96173 0.97714 0.99137 1.01000 1.02492 1.03447 1.04768 1.06814 1.08452 1.09207 1.10747 1.11183 1.12748 1.13793 1.13987 1.16394 1.17574 1.18664 1.20079 1.21843 1.22122 1.24521 1.26478 1.27589 1.30395 1.31241 1.33006 1.35621 1.36723 1.39468 1.41276 1.43410 1.44586 1.45527 1.47238 1.47519 1.47960 1.49729 1.50373 1.52353 1.53114 1.55005 1.55603 1.55864 1.56033 1.56788 1.57590 1.57873 1.58803 1.60027 1.60662 1.61459 1.62183 1.62476 1.63208 1.64139 1.64761 1.65053 1.66525 1.67373 1.68596 1.69143 1.70282 1.71622 1.72082 1.72545 1.72869 1.73748 1.75061 1.75861 1.78089 1.79176 1.80550 1.80970 1.82361 1.83110 1.83991 1.84894 1.86636 1.87549 1.89517 1.89621 1.92826 1.94733 1.97962 2.00209 2.00965 2.02062 2.02985 2.04611 2.05886 2.09153 2.09983 2.11106 2.12147 2.12656 2.14479 2.16010 2.17135 2.19094 2.19798 2.20954 2.21755 2.23844 2.27364 2.28010 2.29087 2.29461 2.32379 2.35841 2.36455 2.38821 2.40700 2.40932 2.42307 2.43132 2.45726 2.46774 2.47833 2.49416 2.49436 2.51635 2.51792 2.52734 2.53032 2.54314 2.55342 2.56200 2.56869 2.57669 2.59003 2.59882 2.61537 2.62066 2.62707 2.63877 2.64842 2.66773 2.68320 2.68752 2.69591 2.70749 2.71884 2.73277 2.74427 2.75533 2.75750 2.79143 2.79581 2.81486 2.81819 2.83212 2.83540 2.85665 2.87645 2.89372 2.90051 2.90197 2.92054 2.92865 2.95408 2.95594 2.96609 2.99464 3.01158 3.02199 3.04915 3.06697 3.07919 3.09392 3.17049 3.19259 3.26479 3.29378 3.33430 3.36659 3.40763 3.42215 3.50324 3.52789 3.54706 3.59075 3.67828 3.70589 3.73704 3.78958 3.80119 3.80353 3.80695 3.81347 3.82011 3.83656 3.84897 3.86655 3.88110 3.89753 3.90212 3.94060 3.98560 4.02585 4.03694 4.09138 4.23206 4.28822 4.34714 4.40353 4.46267 4.70840 4.86784 4.87231 5.07597 5.18686 5.23175 5.35972 5.79312 23.69665 23.86994 23.87427 23.91043 23.91995 23.93299 23.95308 23.96939 23.98174 23.99042 24.11702 35.53612 35.66526 35.72688 50.04633 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.579164 -0.330731 -0.278120 -0.085464 -1.085128 -0.175433 1.062120 -0.297398 -0.228397 0.284004 0.217599 -0.540495 -0.629545 -0.369911 -0.283575 0.166117 0.161241 0.149942 0.146889 0.145986 0.142324 0.358471 0.147783 0.145126 0.143572 0.181032 0.164021 0.195348 0.187759 0.184667 0.179199 0.171988 0.175696 0.172477 -0.00000 -2.47991701e+00 1.29145226e+00 5.88805976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3033 3.2825 1.4966 7.2627 -62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986 24.6293 -17.8577 -6.7717 11.8804 -3.5580 -2.6986 -151.9125 36.7379 1.6327 -28.4110 -18.1816 16.0335 -4.8795 -0.1946 6.5020 -2.3583 -4251.0989 -1163.0527 -248.7609 18.9058 -58.1611 54.8968 -19.0478 -8.9819 -2.2327 -933.4294 -851.7960 -216.7423 7.3948 -0.9629 6.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -670.3624136 4.716E-9 7.129E-6 17.4154375,-10.9860287,-6.4294088,10.6545622,-1.4779104,3.02234 C01 [X(C11H19N3O1)] 2.5794047 -1.0007812 0.7138895 -0.000004142 0.000006683 0.000002188 -0.000031728 0.000017237 -0.000014513 0.000001725 0.000005002 -0.000000081 -0.000005865 -0.000002173 -0.000007815 0.000000157 0.000002946 0.000001204 -0.000000435 -0.000000198 0.000001919 -0.000000929 -0.000008006 0.000000580 0.000001829 0.000003137 0.000001975 -0.000018340 0.000006145 -0.000001552 0.000032719 -0.000001579 0.000007763 0.000018826 -0.000028691 0.000009301 -0.000000374 0.000002557 -0.000000460 0.000002679 0.000001394 -0.000002789 0.000004758 -0.000008788 0.000007657 0.000000704 0.000000775 -0.000006692 0.000000101 0.000003500 0.000002403 -0.000000278 0.000001987 -0.000001251 0.000001559 0.000000845 0.000001972 0.000000049 0.000000567 0.000000680 0.000001101 0.000001431 0.000002071 0.000001257 0.000003836 0.000002331 0.000002647 -0.000001408 0.000006772 -0.000000295 0.000004286 0.000000846 -0.000000321 0.000001562 -0.000001493 -0.000001566 0.000005042 -0.000001060 -0.000002172 -0.000001992 -0.000003989 -0.000002484 -0.000000598 -0.000003648 -0.000004266 0.000001760 -0.000003998 0.000001019 -0.000002120 0.000001731 0.000000620 -0.000001486 0.000000475 0.000003068 -0.000002294 0.000000259 0.000000679 -0.000008255 0.000000977 0.000000823 0.000000429 -0.000001621 -0.000003127 -0.000003535 -0.000002143 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5093,2.2567,-.9858;1.387,1.0846,-.5466;1.4003,-1.1694,.0877;3.4154,-.0264,-.1736;-2.207,-.0478,-.475;-2.8683,.4048,.8415;-.702,-.0549,-.3949;-4.4003,.4586,.78;.0416,-1.1589,-.012;-.0014,1.159,-.6643;2.0572,-.056,-.1991;-5.0626,-.9114,.6032;-.6324,-2.4634,.3178;4.1203,1.259,-.1982;4.1249,-1.1471,.4523;-2.5189,.6313,-1.2748;-2.5665,-1.0408,-.7504;-2.4801,1.3959,1.1004;-2.5602,-.2727,1.6472;-4.7718,.9176,1.7031;-4.7044,1.1225,-.0388;1.8831,1.9473,-.7365;-6.1533,-.8281,.631;-4.7592,-1.5961,1.4026;-4.7929,-1.3743,-.3501;-1.4676,-2.3184,1.0065;.0796,-3.1572,.7636;-1.0381,-2.9214,-.5904;3.8707,1.8785,.6706;5.19,1.0639,-.1883;3.9012,1.8147,-1.1126;4.0366,-1.1178,1.544;3.7314,-2.0949,.0942;5.1768,-1.0796,.1794; Gaussian 16 GINC-DEPAZ06 APULGAR Optimization dimethirimol CONF5 water EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5093,2.2567,-.9858;1.3869,1.0846,-.5466;1.4003,-1.1694,.0877;3.4154,-.0264,-.1736;-2.207,-.0478,-.475;-2.8683,.4048,.8415;-.702,-.0549,-.3949;-4.4003,.4586,.78;.0416,-1.1589,-.012;-.0014,1.159,-.6643;2.0572,-.056,-.1991;-5.0626,-.9114,.6032;-.6324,-2.4634,.3178;4.1203,1.259,-.1982;4.1249,-1.1471,.4523;-2.5189,.6313,-1.2748;-2.5665,-1.0408,-.7504;-2.4801,1.3959,1.1004;-2.5602,-.2727,1.6472;-4.7718,.9176,1.7031;-4.7044,1.1225,-.0388;1.8831,1.9473,-.7365;-6.1533,-.8281,.631;-4.7592,-1.5961,1.4026;-4.7928,-1.3743,-.3501;-1.4676,-2.3184,1.0065;.0796,-3.1572,.7636;-1.0381,-2.9214,-.5904;3.8707,1.8785,.6706;5.19,1.0639,-.1883;3.9012,1.8147,-1.1126;4.0366,-1.1178,1.544;3.7314,-2.0949,.0942;5.1768,-1.0796,.1794; Optimization dimethirimol CONF5 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/group_A/A2/dimethirimol/water/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2515 1.3953 1.3678 1.0131 1.3624 1.3242 1.3587 1.4661 1.4667 1.5412 1.5072 1.0946 1.0914 1.5342 1.0954 1.0968 1.3851 1.4272 1.532 1.0958 1.0971 1.5048 1.0941 1.0954 1.0936 1.0922 1.0895 1.0951 1.0959 1.0873 1.0922 1.0957 1.0869 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.6085 115.2129 121.1785 118.1921 119.9602 118.3509 116.3893 112.6085 108.6464 109.9606 109.0422 109.7575 106.6366 113.8596 108.392 109.0006 109.3659 109.3676 106.5994 123.6775 118.4349 117.8144 113.8914 108.6297 109.1446 108.9758 109.5849 106.3365 124.1789 115.0802 120.7391 118.1781 126.5354 115.2863 120.8646 118.4521 120.6765 111.0974 110.7939 111.8659 107.7659 107.475 107.6571 111.4473 110.4285 110.2856 109.0402 107.1649 108.3673 111.8871 108.3929 111.323 108.558 109.2925 107.2355 111.4546 110.5244 108.2428 108.8081 109.021 108.7382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 179.8396 -0.0255 -0.035 -179.9001 -1.958 177.0981 177.9094 -3.0345 -0.0327 179.4753 1.9516 -177.0834 14.4617 -166.4803 167.839 -13.103 61.2524 -179.0755 -61.3657 -92.6284 27.0437 144.7535 -73.3257 47.806 166.7902 80.991 -157.8773 -38.8931 178.4519 56.5026 -59.149 57.5532 -64.3962 179.9522 -58.808 179.2427 63.5911 91.1254 -85.6908 -148.2026 34.9813 -31.7285 151.4553 66.0454 -172.3109 -56.7646 -172.5449 -50.9012 64.645 -56.1517 65.492 -178.9618 -178.7322 1.7863 -1.8976 178.6208 -1.0255 178.8265 -178.0301 1.8219 176.2761 56.5173 -63.615 54.8243 -64.9345 174.9333 -61.155 179.0862 58.9539 131.8581 10.5026 -109.2438 -48.6154 -169.971 70.2827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00113 0.00147 0.00166 0.00247 0.00341 0.00359 0.00558 0.00733 0.00805 0.01066 0.01181 0.01279 0.02032 0.02847 0.03410 0.03761 0.03802 0.03906 0.04051 0.04310 0.04396 0.04497 0.04580 0.04754 0.05455 0.05678 0.05967 0.06098 0.06115 0.06248 0.06986 0.07254 0.07867 0.10164 0.10981 0.11915 0.12010 0.12074 0.12508 0.12954 0.13267 0.13836 0.14046 0.14739 0.15618 0.16547 0.16875 0.17346 0.17375 0.17860 0.18268 0.19528 0.20273 0.20849 0.21762 0.21892 0.22137 0.22837 0.23790 0.26576 0.27460 0.28203 0.29669 0.30593 0.31408 0.31778 0.32085 0.32196 0.32355 0.32678 0.32792 0.32937 0.33045 0.33067 0.33128 0.33593 0.33774 0.33940 0.34026 0.34247 0.34430 0.34623 0.35209 0.35231 0.35351 0.36270 0.36857 0.38369 0.43089 0.43932 0.45513 0.50625 0.51804 0.59237 0.66383 Angle between quadratic step and forces= 78.76 degrees. 1 2 0.00031174 0.00000006 0.00000005 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 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 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 2.36506 2.63679 2.58479 1.91457 2.57456 2.50244 2.56765 2.77062 2.77161 2.91251 2.84811 2.06846 2.06240 2.89913 2.06997 2.07272 2.61738 2.69700 2.89509 2.07079 2.07319 2.84371 2.06764 2.07002 2.06655 2.06405 2.05891 2.06943 2.07093 2.05471 2.06405 2.07062 2.05398 2.05746 2.15737 2.01085 2.11496 2.06284 2.09370 2.06561 2.03138 1.96539 1.89624 1.91917 1.90315 1.91563 1.86116 1.98723 1.89180 1.90242 1.90879 1.90882 1.86051 2.15858 2.06708 2.05625 1.98778 1.89595 1.90493 1.90199 1.91262 1.85592 2.16733 2.00853 2.10730 2.06260 2.20846 2.01213 2.10948 2.06738 2.10620 1.93902 1.93372 1.95243 1.88087 1.87579 1.87897 1.94512 1.92734 1.92485 1.90311 1.87038 1.89137 1.95280 1.89181 1.94295 1.89470 1.90751 1.87161 1.94525 1.92901 1.88919 1.89906 1.90278 1.89784 3.13879 -0.00045 -0.00061 -3.13985 -0.03417 3.09095 3.10510 -0.05296 -0.00057 3.13244 0.03406 -3.09069 0.25241 -2.90563 2.92934 -0.22869 1.06906 -3.12546 -1.07103 -1.61667 0.47200 2.52643 -1.27978 0.83437 2.91104 1.41356 -2.75548 -0.67881 3.11457 0.98616 -1.03234 1.00449 -1.12392 3.14076 -1.02639 3.12838 1.10987 1.59044 -1.49559 -2.58662 0.61054 -0.55377 2.64339 1.15271 -3.00739 -0.99073 -3.01148 -0.88839 1.12827 -0.98003 1.14305 -3.12347 -3.11946 0.03118 -0.03312 3.11752 -0.01790 3.12111 -3.10721 0.03180 3.07660 0.98641 -1.11029 0.95687 -1.13332 3.05316 -1.06736 3.12564 1.02894 2.30136 0.18330 -1.90666 -0.84850 -2.96655 1.22666 0.00001 -0.00002 0.00002 -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 -0.00001 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 -0.00001 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 -0.00001 0.00000 -0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00008 -0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00006 0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00019 -0.00023 0.00013 0.00010 0.00022 0.00021 -0.00012 -0.00013 -0.00005 -0.00006 -0.00007 -0.00006 0.00036 0.00035 0.00030 0.00029 -0.00062 -0.00062 -0.00062 -0.00057 -0.00057 -0.00057 -0.00003 -0.00002 -0.00004 -0.00009 -0.00008 -0.00010 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 0.00000 0.00005 -0.00000 0.00004 0.00000 0.00005 -0.00024 -0.00023 -0.00023 -0.00025 -0.00024 -0.00024 -0.00025 -0.00024 -0.00024 0.00008 0.00009 0.00003 0.00004 0.00002 0.00006 0.00006 0.00010 -0.00026 -0.00027 -0.00027 -0.00026 -0.00026 -0.00027 -0.00026 -0.00027 -0.00027 0.00013 0.00011 0.00011 0.00012 0.00011 0.00011 0.00002 -0.00010 0.00008 -0.00000 0.00005 -0.00003 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00006 0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00019 -0.00023 0.00013 0.00010 0.00022 0.00021 -0.00012 -0.00013 -0.00005 -0.00006 -0.00007 -0.00006 0.00036 0.00035 0.00030 0.00029 -0.00062 -0.00062 -0.00062 -0.00057 -0.00057 -0.00057 -0.00003 -0.00002 -0.00004 -0.00009 -0.00008 -0.00010 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 0.00000 0.00005 -0.00000 0.00004 0.00000 0.00005 -0.00024 -0.00023 -0.00023 -0.00025 -0.00024 -0.00024 -0.00025 -0.00024 -0.00024 0.00008 0.00009 0.00003 0.00004 0.00002 0.00006 0.00006 0.00010 -0.00026 -0.00027 -0.00027 -0.00026 -0.00026 -0.00027 -0.00026 -0.00027 -0.00027 0.00013 0.00011 0.00011 0.00012 0.00011 0.00011 2.36507 2.63669 2.58487 1.91457 2.57461 2.50241 2.56764 2.77064 2.77160 2.91250 2.84811 2.06846 2.06240 2.89912 2.06997 2.07272 2.61734 2.69704 2.89509 2.07079 2.07319 2.84370 2.06764 2.07002 2.06655 2.06405 2.05891 2.06944 2.07093 2.05470 2.06406 2.07063 2.05397 2.05745 2.15738 2.01088 2.11493 2.06285 2.09368 2.06563 2.03136 1.96538 1.89623 1.91918 1.90315 1.91563 1.86116 1.98723 1.89179 1.90242 1.90878 1.90883 1.86051 2.15859 2.06708 2.05624 1.98779 1.89594 1.90493 1.90199 1.91261 1.85592 2.16732 2.00851 2.10733 2.06263 2.20841 2.01215 2.10947 2.06732 2.10628 1.93901 1.93373 1.95242 1.88087 1.87579 1.87897 1.94515 1.92734 1.92484 1.90311 1.87036 1.89137 1.95280 1.89183 1.94296 1.89469 1.90751 1.87160 1.94529 1.92901 1.88918 1.89904 1.90277 1.89783 3.13860 -0.00067 -0.00048 -3.13975 -0.03395 3.09115 3.10498 -0.05310 -0.00063 3.13237 0.03399 -3.09074 0.25276 -2.90528 2.92964 -0.22841 1.06843 -3.12608 -1.07165 -1.61724 0.47143 2.52586 -1.27980 0.83435 2.91099 1.41347 -2.75556 -0.67892 3.11441 0.98601 -1.03249 1.00433 -1.12407 3.14061 -1.02656 3.12822 1.10972 1.59044 -1.49554 -2.58663 0.61058 -0.55376 2.64344 1.15247 -3.00762 -0.99096 -3.01172 -0.88863 1.12803 -0.98028 1.14281 -3.12371 -3.11939 0.03126 -0.03309 3.11756 -0.01788 3.12117 -3.10715 0.03190 3.07634 0.98615 -1.11056 0.95660 -1.13358 3.05289 -1.06762 3.12538 1.02867 2.30149 0.18342 -1.90655 -0.84838 -2.96645 1.22677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001611 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.713657e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2515 1.3953 1.3678 1.0131 1.3624 1.3242 1.3587 1.4661 1.4667 1.5412 1.5072 1.0946 1.0914 1.5342 1.0954 1.0968 1.3851 1.4272 1.532 1.0958 1.0971 1.5048 1.0941 1.0954 1.0936 1.0922 1.0895 1.0951 1.0959 1.0873 1.0922 1.0957 1.0869 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.6085 115.2129 121.1785 118.1921 119.9602 118.3509 116.3893 112.6085 108.6464 109.9606 109.0422 109.7575 106.6366 113.8596 108.392 109.0006 109.3659 109.3676 106.5994 123.6775 118.4349 117.8144 113.8914 108.6297 109.1446 108.9758 109.5849 106.3365 124.1789 115.0802 120.7391 118.1781 126.5354 115.2863 120.8646 118.4521 120.6765 111.0974 110.7939 111.8659 107.7659 107.475 107.6571 111.4473 110.4285 110.2856 109.0402 107.1649 108.3673 111.8871 108.3929 111.323 108.558 109.2925 107.2355 111.4546 110.5244 108.2428 108.8081 109.021 108.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 179.8396 -0.0255 -0.035 -179.9001 -1.958 177.0981 177.9094 -3.0345 -0.0327 179.4753 1.9516 -177.0834 14.4617 -166.4803 167.839 -13.103 61.2524 -179.0755 -61.3657 -92.6284 27.0437 144.7535 -73.3257 47.806 166.7902 80.991 -157.8773 -38.8931 178.4519 56.5026 -59.149 57.5532 -64.3962 179.9522 -58.808 179.2427 63.5911 91.1254 -85.6908 -148.2026 34.9813 -31.7285 151.4553 66.0454 -172.3109 -56.7646 -172.5449 -50.9012 64.645 -56.1517 65.492 -178.9618 -178.7322 1.7863 -1.8976 178.6208 -1.0255 178.8265 -178.0301 1.8219 176.2761 56.5173 -63.615 54.8243 -64.9345 174.9333 -61.155 179.0862 58.9539 131.8581 10.5026 -109.2438 -48.6154 -169.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 692 459 57 57 1024.3474441162 34 34 34 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 -0.0305677252 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.272120 0.000000 4.066613 2.341570 0.000000 4.612521 2.342641 2.331470 0.000000 2.907608 3.768803 3.819309 5.630545 0.000000 3.511954 4.527242 4.611600 6.379767 1.541232 0.000000 2.393722 2.384329 2.427891 4.123465 1.507155 2.536313 0.000000 4.635862 5.970209 6.064304 7.888568 2.577183 1.534152 3.914236 0.000000 3.594212 2.670015 1.362398 3.562544 2.550491 3.411878 1.385056 4.793062 0.000000 1.251534 1.395327 2.819881 3.649739 2.521275 3.324928 1.427191 4.682549 2.408315 0.000000 3.543248 1.367812 1.324237 1.358743 4.273176 5.055299 2.766183 6.551549 2.305295 2.435295 0.000000 5.770248 6.848602 6.488564 8.559470 3.172246 2.569921 4.554693 1.532016 5.147105 5.613316 7.215838 0.000000 4.898351 4.172817 2.420478 4.750251 2.990484 3.674238 2.512678 4.790481 1.504827 3.805780 3.646431 4.702917 0.000000 4.800937 2.761014 3.657546 1.466148 6.466805 7.116989 5.001982 8.613829 4.745231 4.149219 2.446527 9.469962 6.058878 0.000000 5.927024 3.670746 2.749013 1.466675 6.493185 7.173882 5.020924 8.681250 4.109673 4.857078 2.426931 9.191812 4.937829 2.492441 0.000000 2.600811 3.998910 4.523140 6.071336 1.094584 2.156912 2.132162 2.791360 3.369772 2.643654 4.750837 3.518211 3.958815 6.755167 7.091220 0.000000 3.893773 4.493142 4.056354 6.094663 1.091375 2.171386 2.138851 2.820105 2.713115 3.380259 4.759473 2.842486 2.627818 7.092771 6.799435 1.753067 0.000000 2.996269 4.214693 4.760612 6.197035 2.154202 1.095380 2.739026 2.160549 3.758070 3.051894 4.938034 3.498598 4.349733 6.728386 7.107244 2.495524 3.061040 0.000000 4.187724 4.715367 4.349862 6.251721 2.163149 1.096836 2.769592 2.161652 3.210542 3.733620 4.977595 2.785737 3.206729 7.097950 6.847108 3.058954 2.517635 1.757659 0.000000 5.214661 6.558871 6.712589 8.452407 3.500597 2.151397 4.680855 1.095813 5.515570 5.330949 7.155527 2.153989 5.521278 9.099511 9.218354 3.745075 3.836408 2.417367 2.512139 0.000000 4.447730 6.112561 6.521914 8.201770 2.792260 2.158973 4.187124 1.097084 5.265869 4.744504 6.865413 2.162742 5.437538 8.827196 9.129520 2.558412 3.123591 2.513882 3.063749 1.755194 0.000000 2.425092 1.013148 3.259790 2.561299 4.558212 5.238753 3.287522 6.632934 3.682982 2.043969 2.081405 7.629535 5.185792 2.401864 4.001770 4.625867 5.359778 4.766070 5.509311 7.162298 6.675410 0.000000 6.632157 7.867657 7.580727 9.635878 4.171956 3.515047 5.600608 2.179676 6.236890 6.593315 8.288412 1.094150 5.766502 10.516208 10.284672 4.355565 3.849472 4.319540 3.775116 2.470923 2.520510 8.611356 0.000000 6.213825 6.982919 6.312725 8.471946 3.526582 2.809674 4.697643 2.176814 5.023950 5.873644 7.169517 1.095406 4.354331 9.463678 8.946107 4.141180 3.122806 3.773280 2.578226 2.531619 3.077597 7.826339 1.768756 0.000000 5.651349 6.653908 6.211951 8.320086 2.908914 2.879090 4.298596 2.188813 4.851004 5.429011 6.977428 1.093570 4.352228 9.295273 8.956664 3.169921 2.286505 3.889268 3.191840 3.077163 2.517704 7.466581 1.763993 1.767061 0.000000 5.081335 4.705423 3.223219 5.521815 2.810218 3.066768 2.770164 4.045199 2.158587 4.127195 4.358528 3.881547 1.092249 6.743478 5.740700 3.874323 2.434400 3.850954 2.406120 4.676994 4.838292 5.697483 4.931242 3.393135 3.713338 0.000000 5.719946 4.627957 2.480329 4.669887 4.053538 4.624290 3.402556 5.757062 2.143853 4.546951 3.801977 5.613570 1.089528 6.062566 4.527867 5.025929 3.711204 5.234108 4.008732 6.404870 6.468862 5.617655 6.655156 5.124453 5.306616 1.776664 0.000000 5.220040 4.682950 3.078090 5.328061 3.104385 4.057546 2.892737 4.960531 2.146256 4.210642 4.236079 4.654245 1.095096 6.651169 5.558012 3.909302 2.428620 4.855597 3.786780 5.825671 5.486268 5.679608 5.660299 4.424461 4.068130 1.760184 1.771508 0.000000 4.697987 2.877682 3.966439 2.132718 6.477801 6.900381 5.077706 8.392688 4.935001 4.158488 2.790579 9.359134 6.265283 1.095891 3.044063 6.794653 7.209652 6.383646 6.851114 8.756829 8.637528 2.436290 10.383056 9.331940 9.310214 6.798894 6.303880 6.980327 0.000000 5.877065 3.819899 4.407451 2.082745 7.485525 8.150471 6.000787 9.657958 5.610513 5.214006 3.326881 10.471116 6.826187 1.087304 2.536355 7.797035 8.056547 7.784664 8.075900 10.140745 9.895620 3.466478 11.529082 10.420808 10.277515 7.562477 6.696184 7.404867 1.772477 0.000000 4.434345 2.678593 4.074362 2.123020 6.417585 7.185550 5.019928 8.621765 4.995033 3.982611 2.781034 9.525026 6.395369 1.092248 3.357257 6.530232 7.079253 6.767113 7.329598 9.162596 8.699865 2.057157 10.541195 9.641738 9.291785 7.099122 6.545532 6.862877 1.784637 1.754711 0.000000 6.200965 4.030067 3.012244 2.127762 6.648583 7.105542 5.229084 8.616771 4.287549 5.134740 2.843171 9.150048 5.011301 2.948113 1.095727 7.347047 6.990741 6.998735 6.651459 9.041817 9.161218 4.385537 10.234753 8.809938 9.033951 5.659216 4.519470 5.793167 3.125359 3.015128 3.959242 0.000000 6.171418 4.002000 2.508145 2.109590 6.307093 7.096684 4.904692 8.550717 3.808192 5.009695 2.654420 8.887918 4.384994 3.388972 1.086919 6.955030 6.441105 7.195886 6.731755 9.163374 9.029485 4.521683 9.979963 8.605341 8.566194 5.283203 3.861603 4.888720 4.017378 3.490708 4.095141 1.774808 0.000000 6.694769 4.424191 3.778684 2.082381 7.484189 8.207598 5.994986 9.718344 5.139384 5.704101 3.304921 10.249557 5.973251 2.593765 1.088761 8.016550 7.798971 8.099625 7.916178 10.260773 10.125889 4.566131 11.341815 10.024329 9.988019 6.809306 5.535180 6.527540 3.270669 2.174859 3.416670 1.778662 1.768364 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3113,-2.4961,-.4035;-1.4998,-1.1455,-.1623;-1.3762,1.1923,-.1107;-3.4499,.1371,.0378;2.1338,-.2376,-.5825;2.8664,-.3889,.7651;.6396,-.125,-.4202;4.3868,-.5437,.6309;-.0294,1.0799,-.2827;-.1273,-1.3258,-.3373;-2.0968,.0819,-.0724;5.0909,.7005,.08;.7189,2.3847,-.3282;-4.207,-1.0723,.3753;-4.0673,1.4161,.404;2.3608,-1.1094,-1.2041;2.5136,.6348,-1.1171;2.4569,-1.2618,1.2849;2.6434,.4826,1.3926;4.8028,-.7815,1.6163;4.6054,-1.405,-.0124;-2.043,-1.9986,-.102;6.1764,.5644,.0649;4.8725,1.5772,.6994;4.7743,.9289,-.9415;1.5936,2.3664,.3256;.0689,3.2065,-.0294;1.0785,2.5809,-1.3438;-3.9229,-1.4719,1.3554;-5.2644,-.82,.3978;-4.0753,-1.8477,-.3825;-3.9041,1.6516,1.4616;-3.6612,2.2224,-.2013;-5.1376,1.3437,.2177; 1.2996337 0.2938556 0.2503900 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= 444 RedAO= T EigKep= 1.68D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.84D-07 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.362413587923 -670.362413588 1 6.673270445956e+02 -3.608529621082e+03 1.246515521544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10546 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= 830000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.84D+02 7.32D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 3.45D+01 9.45D-01. 102 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.01D-01 6.48D-02. 102 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.16D-03 3.15D-03. 102 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.15D-06 1.25D-04. 74 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.11D-09 5.73D-06. 22 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 4.26D-12 3.52D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 5.74D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 609 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.111 -12.220 253.450 -13.890 3.136 167.537 266.806 -14.743 261.021 -11.702 3.798 170.364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35860.200S 2022-07-19T16:12:15.000 -19.09536 -14.36952 -14.35358 -14.30244 -10.29475 -10.28071 -10.22585 -10.19945 -10.19327 -10.16969 -10.16147 -10.15980 -10.15595 -10.15572 -10.14808 -1.05087 -1.00968 -0.93454 -0.90643 -0.81448 -0.77918 -0.73890 -0.72569 -0.71413 -0.68914 -0.63793 -0.61765 -0.61261 -0.56825 -0.55514 -0.53897 -0.50442 -0.48744 -0.45862 -0.45218 -0.44863 -0.44366 -0.44212 -0.41746 -0.41084 -0.40991 -0.40512 -0.40217 -0.38675 -0.38295 -0.38087 -0.37529 -0.36777 -0.35452 -0.32823 -0.32122 -0.31963 -0.30262 -0.28147 -0.27841 -0.26958 -0.21472 -0.03358 -0.00075 0.00616 0.01428 0.02111 0.02666 0.02957 0.03473 0.04328 0.04616 0.05160 0.05508 0.06161 0.06308 0.06828 0.07334 0.07652 0.08006 0.08434 0.08779 0.09004 0.09946 0.10311 0.10536 0.11145 0.11479 0.12258 0.12538 0.13060 0.13229 0.13564 0.13952 0.14571 0.15542 0.15852 0.16038 0.16428 0.16816 0.17223 0.17586 0.17765 0.18091 0.18296 0.18851 0.19599 0.19789 0.20238 0.20621 0.21126 0.21452 0.21639 0.21866 0.22335 0.22824 0.23047 0.23830 0.23973 0.24356 0.24578 0.24851 0.25768 0.26022 0.26279 0.26767 0.26889 0.27110 0.27677 0.27831 0.28214 0.28346 0.29013 0.30219 0.30439 0.30859 0.31130 0.31496 0.31678 0.32203 0.32656 0.33315 0.33660 0.34213 0.34832 0.35431 0.35876 0.36402 0.37713 0.38194 0.39169 0.39718 0.40453 0.41873 0.42229 0.43514 0.44492 0.45192 0.46004 0.47056 0.48046 0.49091 0.50064 0.50740 0.51548 0.52433 0.52706 0.53314 0.55368 0.56064 0.57237 0.57743 0.58713 0.59302 0.60440 0.61140 0.62159 0.62548 0.63096 0.63565 0.63688 0.64705 0.65749 0.66206 0.67979 0.68361 0.68706 0.69065 0.69824 0.70101 0.70604 0.71023 0.71444 0.71908 0.72845 0.74064 0.74601 0.75164 0.76089 0.76690 0.78102 0.78531 0.79059 0.79280 0.79925 0.81042 0.83029 0.84090 0.84594 0.85712 0.87296 0.88074 0.89325 0.89839 0.91765 0.93291 0.94505 0.95679 0.96173 0.97714 0.99137 1.01000 1.02492 1.03447 1.04768 1.06814 1.08452 1.09207 1.10747 1.11183 1.12748 1.13793 1.13987 1.16394 1.17574 1.18664 1.20079 1.21843 1.22122 1.24521 1.26478 1.27589 1.30395 1.31241 1.33006 1.35621 1.36723 1.39468 1.41276 1.43410 1.44586 1.45527 1.47238 1.47519 1.47960 1.49729 1.50373 1.52353 1.53114 1.55005 1.55603 1.55864 1.56033 1.56788 1.57590 1.57873 1.58803 1.60027 1.60662 1.61459 1.62183 1.62476 1.63208 1.64139 1.64761 1.65053 1.66525 1.67373 1.68596 1.69143 1.70282 1.71622 1.72082 1.72545 1.72869 1.73748 1.75061 1.75861 1.78089 1.79176 1.80550 1.80970 1.82361 1.83110 1.83991 1.84894 1.86636 1.87549 1.89517 1.89621 1.92826 1.94733 1.97962 2.00209 2.00965 2.02062 2.02985 2.04611 2.05886 2.09153 2.09983 2.11106 2.12147 2.12656 2.14479 2.16010 2.17135 2.19094 2.19798 2.20954 2.21755 2.23844 2.27364 2.28010 2.29087 2.29461 2.32379 2.35841 2.36455 2.38821 2.40700 2.40932 2.42307 2.43132 2.45726 2.46774 2.47833 2.49416 2.49436 2.51635 2.51792 2.52734 2.53032 2.54314 2.55342 2.56200 2.56869 2.57669 2.59003 2.59882 2.61537 2.62066 2.62707 2.63877 2.64842 2.66773 2.68320 2.68752 2.69591 2.70749 2.71884 2.73277 2.74427 2.75533 2.75750 2.79143 2.79581 2.81486 2.81819 2.83212 2.83540 2.85665 2.87645 2.89372 2.90051 2.90197 2.92054 2.92865 2.95408 2.95594 2.96609 2.99464 3.01158 3.02199 3.04915 3.06697 3.07919 3.09392 3.17049 3.19259 3.26479 3.29378 3.33430 3.36659 3.40763 3.42215 3.50324 3.52789 3.54706 3.59075 3.67828 3.70589 3.73704 3.78958 3.80119 3.80353 3.80695 3.81347 3.82011 3.83656 3.84897 3.86655 3.88110 3.89753 3.90212 3.94060 3.98560 4.02585 4.03694 4.09138 4.23206 4.28822 4.34714 4.40353 4.46267 4.70840 4.86784 4.87231 5.07597 5.18686 5.23175 5.35972 5.79312 23.69665 23.86994 23.87427 23.91043 23.91995 23.93299 23.95308 23.96939 23.98174 23.99042 24.11702 35.53612 35.66526 35.72688 50.04633 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.579163 -0.330731 -0.278120 -0.085464 -1.085128 -0.175433 1.062120 -0.297398 -0.228398 0.284004 0.217599 -0.540495 -0.629545 -0.369911 -0.283575 0.166117 0.161241 0.149942 0.146889 0.145986 0.142324 0.358471 0.147783 0.145126 0.143572 0.181032 0.164021 0.195348 0.187759 0.184667 0.179199 0.171988 0.175696 0.172477 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 O N N N C C C C C C C C C C C -0.579163 0.027740 -0.278120 -0.085464 -0.757770 0.121398 1.062120 -0.009089 -0.228398 0.284004 0.217599 -0.104014 -0.089143 0.181715 0.236586 -0.00000 -2.47991707e+00 1.29145147e+00 5.88805882e-01 2.81110632e+02 -1.22203942e+01 2.53450058e+02 -1.38901498e+01 3.13616035e+00 1.67537348e+02 -16.0600 -11.3086 -0.0005 0.0004 0.0006 5.7380 30.5982 37.3190 55.8059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4126 37.1150 55.6336 66.9555 107.8692 119.5731 123.4169 129.6932 148.9752 162.0604 201.2163 213.7248 227.9246 251.6763 291.7516 338.9688 342.3954 380.9714 409.8244 416.2709 459.5080 543.6553 558.7427 568.7216 608.8888 632.8027 643.6787 738.1507 748.8800 771.0365 795.6943 799.4470 884.6685 902.4577 939.1051 971.0501 996.2961 1023.7875 1047.5891 1071.0896 1073.2146 1083.0052 1114.7679 1125.9586 1149.3333 1154.7109 1170.1126 1222.9480 1230.9622 1249.6988 1278.3482 1282.7382 1321.3393 1332.4277 1366.4297 1369.1995 1381.2517 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96 C1[X(C11H19N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimo #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 dimethirimol CONF5 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 459 A 444 A 444 692 459 57 57 1024.3474441162 34 34 34 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 -0.0305677252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.272120 0.000000 4.066613 2.341570 0.000000 4.612521 2.342641 2.331470 0.000000 2.907608 3.768803 3.819309 5.630545 0.000000 3.511954 4.527242 4.611600 6.379767 1.541232 0.000000 2.393722 2.384329 2.427891 4.123465 1.507155 2.536313 0.000000 4.635862 5.970209 6.064304 7.888568 2.577183 1.534152 3.914236 0.000000 3.594212 2.670015 1.362398 3.562544 2.550491 3.411878 1.385056 4.793062 0.000000 1.251534 1.395327 2.819881 3.649739 2.521275 3.324928 1.427191 4.682549 2.408315 0.000000 3.543248 1.367812 1.324237 1.358743 4.273176 5.055299 2.766183 6.551549 2.305295 2.435295 0.000000 5.770248 6.848602 6.488564 8.559470 3.172246 2.569921 4.554693 1.532016 5.147105 5.613316 7.215838 0.000000 4.898351 4.172817 2.420478 4.750251 2.990484 3.674238 2.512678 4.790481 1.504827 3.805780 3.646431 4.702917 0.000000 4.800937 2.761014 3.657546 1.466148 6.466805 7.116989 5.001982 8.613829 4.745231 4.149219 2.446527 9.469962 6.058878 0.000000 5.927024 3.670746 2.749013 1.466675 6.493185 7.173882 5.020924 8.681250 4.109673 4.857078 2.426931 9.191812 4.937829 2.492441 0.000000 2.600811 3.998910 4.523140 6.071336 1.094584 2.156912 2.132162 2.791360 3.369772 2.643654 4.750837 3.518211 3.958815 6.755167 7.091220 0.000000 3.893773 4.493142 4.056354 6.094663 1.091375 2.171386 2.138851 2.820105 2.713115 3.380259 4.759473 2.842486 2.627818 7.092771 6.799435 1.753067 0.000000 2.996269 4.214693 4.760612 6.197035 2.154202 1.095380 2.739026 2.160549 3.758070 3.051894 4.938034 3.498598 4.349733 6.728386 7.107244 2.495524 3.061040 0.000000 4.187724 4.715367 4.349862 6.251721 2.163149 1.096836 2.769592 2.161652 3.210542 3.733620 4.977595 2.785737 3.206729 7.097950 6.847108 3.058954 2.517635 1.757659 0.000000 5.214661 6.558871 6.712589 8.452407 3.500597 2.151397 4.680855 1.095813 5.515570 5.330949 7.155527 2.153989 5.521278 9.099511 9.218354 3.745075 3.836408 2.417367 2.512139 0.000000 4.447730 6.112561 6.521914 8.201770 2.792260 2.158973 4.187124 1.097084 5.265869 4.744504 6.865413 2.162742 5.437538 8.827196 9.129520 2.558412 3.123591 2.513882 3.063749 1.755194 0.000000 2.425092 1.013148 3.259790 2.561299 4.558212 5.238753 3.287522 6.632934 3.682982 2.043969 2.081405 7.629535 5.185792 2.401864 4.001770 4.625867 5.359778 4.766070 5.509311 7.162298 6.675410 0.000000 6.632157 7.867657 7.580727 9.635878 4.171956 3.515047 5.600608 2.179676 6.236890 6.593315 8.288412 1.094150 5.766502 10.516208 10.284672 4.355565 3.849472 4.319540 3.775116 2.470923 2.520510 8.611356 0.000000 6.213825 6.982919 6.312725 8.471946 3.526582 2.809674 4.697643 2.176814 5.023950 5.873644 7.169517 1.095406 4.354331 9.463678 8.946107 4.141180 3.122806 3.773280 2.578226 2.531619 3.077597 7.826339 1.768756 0.000000 5.651349 6.653908 6.211951 8.320086 2.908914 2.879090 4.298596 2.188813 4.851004 5.429011 6.977428 1.093570 4.352228 9.295273 8.956664 3.169921 2.286505 3.889268 3.191840 3.077163 2.517704 7.466581 1.763993 1.767061 0.000000 5.081335 4.705423 3.223219 5.521815 2.810218 3.066768 2.770164 4.045199 2.158587 4.127195 4.358528 3.881547 1.092249 6.743478 5.740700 3.874323 2.434400 3.850954 2.406120 4.676994 4.838292 5.697483 4.931242 3.393135 3.713338 0.000000 5.719946 4.627957 2.480329 4.669887 4.053538 4.624290 3.402556 5.757062 2.143853 4.546951 3.801977 5.613570 1.089528 6.062566 4.527867 5.025929 3.711204 5.234108 4.008732 6.404870 6.468862 5.617655 6.655156 5.124453 5.306616 1.776664 0.000000 5.220040 4.682950 3.078090 5.328061 3.104385 4.057546 2.892737 4.960531 2.146256 4.210642 4.236079 4.654245 1.095096 6.651169 5.558012 3.909302 2.428620 4.855597 3.786780 5.825671 5.486268 5.679608 5.660299 4.424461 4.068130 1.760184 1.771508 0.000000 4.697987 2.877682 3.966439 2.132718 6.477801 6.900381 5.077706 8.392688 4.935001 4.158488 2.790579 9.359134 6.265283 1.095891 3.044063 6.794653 7.209652 6.383646 6.851114 8.756829 8.637528 2.436290 10.383056 9.331940 9.310214 6.798894 6.303880 6.980327 0.000000 5.877065 3.819899 4.407451 2.082745 7.485525 8.150471 6.000787 9.657958 5.610513 5.214006 3.326881 10.471116 6.826187 1.087304 2.536355 7.797035 8.056547 7.784664 8.075900 10.140745 9.895620 3.466478 11.529082 10.420808 10.277515 7.562477 6.696184 7.404867 1.772477 0.000000 4.434345 2.678593 4.074362 2.123020 6.417585 7.185550 5.019928 8.621765 4.995033 3.982611 2.781034 9.525026 6.395369 1.092248 3.357257 6.530232 7.079253 6.767113 7.329598 9.162596 8.699865 2.057157 10.541195 9.641738 9.291785 7.099122 6.545532 6.862877 1.784637 1.754711 0.000000 6.200965 4.030067 3.012244 2.127762 6.648583 7.105542 5.229084 8.616771 4.287549 5.134740 2.843171 9.150048 5.011301 2.948113 1.095727 7.347047 6.990741 6.998735 6.651459 9.041817 9.161218 4.385537 10.234753 8.809938 9.033951 5.659216 4.519470 5.793167 3.125359 3.015128 3.959242 0.000000 6.171418 4.002000 2.508145 2.109590 6.307093 7.096684 4.904692 8.550717 3.808192 5.009695 2.654420 8.887918 4.384994 3.388972 1.086919 6.955030 6.441105 7.195886 6.731755 9.163374 9.029485 4.521683 9.979963 8.605341 8.566194 5.283203 3.861603 4.888720 4.017378 3.490708 4.095141 1.774808 0.000000 6.694769 4.424191 3.778684 2.082381 7.484189 8.207598 5.994986 9.718344 5.139384 5.704101 3.304921 10.249557 5.973251 2.593765 1.088761 8.016550 7.798971 8.099625 7.916178 10.260773 10.125889 4.566131 11.341815 10.024329 9.988019 6.809306 5.535180 6.527540 3.270669 2.174859 3.416670 1.778662 1.768364 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3113,-2.4961,-.4035;-1.4998,-1.1455,-.1623;-1.3762,1.1923,-.1107;-3.4499,.1371,.0378;2.1338,-.2376,-.5825;2.8664,-.3889,.7651;.6396,-.125,-.4202;4.3868,-.5437,.6309;-.0294,1.0799,-.2827;-.1273,-1.3258,-.3373;-2.0968,.0819,-.0724;5.0909,.7005,.08;.7189,2.3847,-.3282;-4.207,-1.0723,.3753;-4.0673,1.4161,.404;2.3608,-1.1094,-1.2041;2.5136,.6348,-1.1171;2.4569,-1.2618,1.2849;2.6434,.4826,1.3926;4.8028,-.7815,1.6163;4.6054,-1.405,-.0124;-2.043,-1.9986,-.102;6.1764,.5644,.0649;4.8725,1.5772,.6994;4.7743,.9289,-.9415;1.5936,2.3664,.3256;.0689,3.2065,-.0294;1.0785,2.5809,-1.3438;-3.9229,-1.4719,1.3554;-5.2644,-.82,.3978;-4.0753,-1.8477,-.3825;-3.9041,1.6516,1.4616;-3.6612,2.2224,-.2013;-5.1376,1.3437,.2177; 1.2996337 0.2938556 0.2503900 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= 444 RedAO= T EigKep= 1.68D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.84D-07 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.362413587872 -670.362413587907 -0.000000000035 -670.362413588 2 6.673270447439e+02 -3.608529621547e+03 1.246515521861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 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. PT679.500S 2022-07-19T16:12:45.000 -19.09536 -14.36952 -14.35358 -14.30244 -10.29475 -10.28071 -10.22585 -10.19945 -10.19327 -10.16969 -10.16147 -10.15980 -10.15595 -10.15572 -10.14808 -1.05087 -1.00968 -0.93454 -0.90643 -0.81448 -0.77918 -0.73890 -0.72569 -0.71413 -0.68914 -0.63793 -0.61765 -0.61261 -0.56825 -0.55514 -0.53897 -0.50442 -0.48744 -0.45862 -0.45218 -0.44863 -0.44366 -0.44212 -0.41746 -0.41084 -0.40991 -0.40512 -0.40217 -0.38675 -0.38295 -0.38087 -0.37529 -0.36777 -0.35452 -0.32823 -0.32122 -0.31963 -0.30262 -0.28147 -0.27841 -0.26958 -0.21472 -0.03358 -0.00075 0.00616 0.01428 0.02111 0.02666 0.02957 0.03473 0.04328 0.04616 0.05160 0.05508 0.06161 0.06308 0.06828 0.07334 0.07652 0.08006 0.08434 0.08779 0.09004 0.09946 0.10311 0.10536 0.11145 0.11479 0.12258 0.12538 0.13060 0.13229 0.13564 0.13952 0.14571 0.15542 0.15852 0.16038 0.16428 0.16816 0.17223 0.17586 0.17765 0.18091 0.18296 0.18851 0.19599 0.19789 0.20238 0.20621 0.21126 0.21452 0.21639 0.21866 0.22335 0.22824 0.23047 0.23830 0.23973 0.24356 0.24578 0.24851 0.25768 0.26022 0.26279 0.26767 0.26889 0.27110 0.27677 0.27831 0.28214 0.28346 0.29013 0.30219 0.30439 0.30859 0.31130 0.31496 0.31678 0.32203 0.32656 0.33315 0.33660 0.34213 0.34832 0.35431 0.35876 0.36402 0.37713 0.38194 0.39169 0.39718 0.40453 0.41873 0.42230 0.43514 0.44492 0.45192 0.46004 0.47056 0.48046 0.49091 0.50064 0.50740 0.51548 0.52433 0.52706 0.53314 0.55368 0.56064 0.57237 0.57743 0.58713 0.59302 0.60440 0.61140 0.62159 0.62548 0.63096 0.63565 0.63688 0.64705 0.65749 0.66206 0.67979 0.68361 0.68706 0.69065 0.69824 0.70101 0.70604 0.71023 0.71444 0.71908 0.72845 0.74064 0.74601 0.75164 0.76089 0.76690 0.78102 0.78531 0.79059 0.79280 0.79925 0.81042 0.83029 0.84090 0.84594 0.85712 0.87296 0.88074 0.89325 0.89839 0.91765 0.93291 0.94505 0.95679 0.96173 0.97714 0.99137 1.01000 1.02492 1.03447 1.04768 1.06814 1.08452 1.09207 1.10747 1.11183 1.12748 1.13793 1.13987 1.16394 1.17574 1.18664 1.20079 1.21843 1.22122 1.24521 1.26478 1.27589 1.30395 1.31241 1.33006 1.35621 1.36723 1.39468 1.41276 1.43410 1.44586 1.45527 1.47238 1.47519 1.47960 1.49729 1.50373 1.52353 1.53114 1.55005 1.55603 1.55864 1.56033 1.56788 1.57590 1.57873 1.58803 1.60027 1.60662 1.61459 1.62183 1.62476 1.63208 1.64139 1.64761 1.65053 1.66525 1.67373 1.68596 1.69143 1.70282 1.71622 1.72082 1.72545 1.72869 1.73748 1.75061 1.75861 1.78089 1.79176 1.80550 1.80970 1.82361 1.83110 1.83991 1.84894 1.86636 1.87549 1.89517 1.89621 1.92826 1.94733 1.97962 2.00209 2.00965 2.02062 2.02985 2.04611 2.05886 2.09153 2.09983 2.11106 2.12147 2.12656 2.14479 2.16010 2.17135 2.19094 2.19798 2.20954 2.21755 2.23844 2.27364 2.28010 2.29087 2.29461 2.32379 2.35841 2.36455 2.38821 2.40700 2.40932 2.42307 2.43132 2.45726 2.46774 2.47833 2.49416 2.49436 2.51635 2.51792 2.52734 2.53032 2.54314 2.55342 2.56200 2.56869 2.57669 2.59003 2.59882 2.61537 2.62066 2.62707 2.63877 2.64842 2.66773 2.68320 2.68752 2.69591 2.70749 2.71884 2.73277 2.74427 2.75533 2.75750 2.79143 2.79581 2.81486 2.81819 2.83212 2.83540 2.85665 2.87645 2.89372 2.90051 2.90197 2.92054 2.92865 2.95408 2.95594 2.96609 2.99464 3.01158 3.02199 3.04915 3.06697 3.07919 3.09392 3.17049 3.19259 3.26479 3.29378 3.33430 3.36659 3.40763 3.42215 3.50324 3.52789 3.54706 3.59075 3.67828 3.70589 3.73704 3.78958 3.80119 3.80353 3.80695 3.81347 3.82011 3.83656 3.84897 3.86655 3.88110 3.89753 3.90212 3.94060 3.98560 4.02585 4.03694 4.09138 4.23206 4.28822 4.34714 4.40353 4.46267 4.70840 4.86784 4.87231 5.07597 5.18686 5.23175 5.35972 5.79312 23.69665 23.86994 23.87427 23.91043 23.91995 23.93299 23.95308 23.96939 23.98174 23.99042 24.11702 35.53612 35.66526 35.72688 50.04633 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.579163 -0.330731 -0.278120 -0.085464 -1.085128 -0.175433 1.062120 -0.297398 -0.228398 0.284004 0.217599 -0.540495 -0.629545 -0.369911 -0.283575 0.166117 0.161241 0.149942 0.146889 0.145986 0.142324 0.358471 0.147783 0.145126 0.143572 0.181032 0.164021 0.195348 0.187759 0.184667 0.179199 0.171988 0.175696 0.172477 -0.00000 -6.3033 3.2825 1.4966 7.2627 -62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986 24.6293 -17.8577 -6.7717 11.8804 -3.5580 -2.6986 -151.9125 36.7379 1.6327 -28.4110 -18.1816 16.0335 -4.8795 -0.1946 6.5020 -2.3583 -4251.0989 -1163.0527 -248.7609 18.9058 -58.1611 54.8968 -19.0478 -8.9819 -2.2327 -933.4294 -851.7960 -216.7423 7.3948 -0.9629 6.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-07-19T00:00:00.000 0 Wavefunction dimethirimol CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.3624136 RMSD=3.333e-09 Dipole=2.5794045,-1.0007809,0.7138893 Quadrupole=17.4154369,-10.9860274,-6.4294095,10.6545615,-1.4779103,3.0223393 PG=C01 [X(C11H19N3O1)] 0 -0.509254092 2.2567397867 -0.9858248211 0 1.386950043 1.0845535362 -0.5465998495 0 1.4002611567 -1.1694203283 0.0877309779 0 3.4154242126 -0.0263712632 -0.1736332937 0 -2.2070079341 -0.0477993195 -0.4750275953 0 -2.868286106 0.4048058327 0.8415037312 0 -0.7019991729 -0.0548827404 -0.3949318003 0 -4.4002587342 0.4586246591 0.7799850341 0 0.0415605476 -1.1589101078 -0.0120179596 0 -0.001411517 1.1589969243 -0.6642751315 0 2.0572431134 -0.0560012054 -0.1991055962 0 -5.0626473905 -0.9114352881 0.6032111381 0 -0.6323535673 -2.4633554381 0.317781504 0 4.1203397736 1.2589610849 -0.1982343719 0 4.1249041804 -1.1470873614 0.4522806993 0 -2.5188793687 0.6312868278 -1.274835506 0 -2.5664838008 -1.0408090724 -0.7503605204 0 -2.4801210308 1.3958537283 1.100364755 0 -2.5601817179 -0.2726506305 1.6472172054 0 -4.7717605752 0.9175749502 1.7031090499 0 -4.7043614141 1.1225105152 -0.0387767167 0 1.8830539934 1.9472750044 -0.7364975852 0 -6.1532673147 -0.8281363857 0.6310120328 0 -4.7592415571 -1.5961173883 1.4026294639 0 -4.7928503714 -1.3742995339 -0.3501317258 0 -1.4676308656 -2.3184290922 1.0064872121 0 0.0796361465 -3.1571796235 0.7635954613 0 -1.0380542246 -2.9213739518 -0.5904373377 0 3.8707299304 1.8784791406 0.6705982179 0 5.1899548102 1.0638819274 -0.1883275824 0 3.9011802016 1.8146944893 -1.112638375 0 4.0365633236 -1.1177609124 1.5440468266 0 3.7314087832 -2.0948936901 0.0942068319 0 5.1767647253 -1.0796151662 0.1794495061 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5093,2.2567,-.9858;1.3869,1.0846,-.5466;1.4003,-1.1694,.0877;3.4154,-.0264,-.1736;-2.207,-.0478,-.475;-2.8683,.4048,.8415;-.702,-.0549,-.3949;-4.4003,.4586,.78;.0416,-1.1589,-.012;-.0014,1.159,-.6643;2.0572,-.056,-.1991;-5.0626,-.9114,.6032;-.6324,-2.4634,.3178;4.1203,1.259,-.1982;4.1249,-1.1471,.4523;-2.5189,.6313,-1.2748;-2.5665,-1.0408,-.7504;-2.4801,1.3959,1.1004;-2.5602,-.2727,1.6472;-4.7718,.9176,1.7031;-4.7044,1.1225,-.0388;1.8831,1.9473,-.7365;-6.1533,-.8281,.631;-4.7592,-1.5961,1.4026;-4.7928,-1.3743,-.3501;-1.4676,-2.3184,1.0065;.0796,-3.1572,.7636;-1.0381,-2.9214,-.5904;3.8707,1.8785,.6706;5.19,1.0639,-.1883;3.9012,1.8147,-1.1126;4.0366,-1.1178,1.544;3.7314,-2.0949,.0942;5.1768,-1.0796,.1794; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimo #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 dimethirimol CONF5 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 459 A 444 A 444 692 459 57 57 1024.3474441162 34 34 34 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 -0.0305677252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.272120 0.000000 4.066613 2.341570 0.000000 4.612521 2.342641 2.331470 0.000000 2.907608 3.768803 3.819309 5.630545 0.000000 3.511954 4.527242 4.611600 6.379767 1.541232 0.000000 2.393722 2.384329 2.427891 4.123465 1.507155 2.536313 0.000000 4.635862 5.970209 6.064304 7.888568 2.577183 1.534152 3.914236 0.000000 3.594212 2.670015 1.362398 3.562544 2.550491 3.411878 1.385056 4.793062 0.000000 1.251534 1.395327 2.819881 3.649739 2.521275 3.324928 1.427191 4.682549 2.408315 0.000000 3.543248 1.367812 1.324237 1.358743 4.273176 5.055299 2.766183 6.551549 2.305295 2.435295 0.000000 5.770248 6.848602 6.488564 8.559470 3.172246 2.569921 4.554693 1.532016 5.147105 5.613316 7.215838 0.000000 4.898351 4.172817 2.420478 4.750251 2.990484 3.674238 2.512678 4.790481 1.504827 3.805780 3.646431 4.702917 0.000000 4.800937 2.761014 3.657546 1.466148 6.466805 7.116989 5.001982 8.613829 4.745231 4.149219 2.446527 9.469962 6.058878 0.000000 5.927024 3.670746 2.749013 1.466675 6.493185 7.173882 5.020924 8.681250 4.109673 4.857078 2.426931 9.191812 4.937829 2.492441 0.000000 2.600811 3.998910 4.523140 6.071336 1.094584 2.156912 2.132162 2.791360 3.369772 2.643654 4.750837 3.518211 3.958815 6.755167 7.091220 0.000000 3.893773 4.493142 4.056354 6.094663 1.091375 2.171386 2.138851 2.820105 2.713115 3.380259 4.759473 2.842486 2.627818 7.092771 6.799435 1.753067 0.000000 2.996269 4.214693 4.760612 6.197035 2.154202 1.095380 2.739026 2.160549 3.758070 3.051894 4.938034 3.498598 4.349733 6.728386 7.107244 2.495524 3.061040 0.000000 4.187724 4.715367 4.349862 6.251721 2.163149 1.096836 2.769592 2.161652 3.210542 3.733620 4.977595 2.785737 3.206729 7.097950 6.847108 3.058954 2.517635 1.757659 0.000000 5.214661 6.558871 6.712589 8.452407 3.500597 2.151397 4.680855 1.095813 5.515570 5.330949 7.155527 2.153989 5.521278 9.099511 9.218354 3.745075 3.836408 2.417367 2.512139 0.000000 4.447730 6.112561 6.521914 8.201770 2.792260 2.158973 4.187124 1.097084 5.265869 4.744504 6.865413 2.162742 5.437538 8.827196 9.129520 2.558412 3.123591 2.513882 3.063749 1.755194 0.000000 2.425092 1.013148 3.259790 2.561299 4.558212 5.238753 3.287522 6.632934 3.682982 2.043969 2.081405 7.629535 5.185792 2.401864 4.001770 4.625867 5.359778 4.766070 5.509311 7.162298 6.675410 0.000000 6.632157 7.867657 7.580727 9.635878 4.171956 3.515047 5.600608 2.179676 6.236890 6.593315 8.288412 1.094150 5.766502 10.516208 10.284672 4.355565 3.849472 4.319540 3.775116 2.470923 2.520510 8.611356 0.000000 6.213825 6.982919 6.312725 8.471946 3.526582 2.809674 4.697643 2.176814 5.023950 5.873644 7.169517 1.095406 4.354331 9.463678 8.946107 4.141180 3.122806 3.773280 2.578226 2.531619 3.077597 7.826339 1.768756 0.000000 5.651349 6.653908 6.211951 8.320086 2.908914 2.879090 4.298596 2.188813 4.851004 5.429011 6.977428 1.093570 4.352228 9.295273 8.956664 3.169921 2.286505 3.889268 3.191840 3.077163 2.517704 7.466581 1.763993 1.767061 0.000000 5.081335 4.705423 3.223219 5.521815 2.810218 3.066768 2.770164 4.045199 2.158587 4.127195 4.358528 3.881547 1.092249 6.743478 5.740700 3.874323 2.434400 3.850954 2.406120 4.676994 4.838292 5.697483 4.931242 3.393135 3.713338 0.000000 5.719946 4.627957 2.480329 4.669887 4.053538 4.624290 3.402556 5.757062 2.143853 4.546951 3.801977 5.613570 1.089528 6.062566 4.527867 5.025929 3.711204 5.234108 4.008732 6.404870 6.468862 5.617655 6.655156 5.124453 5.306616 1.776664 0.000000 5.220040 4.682950 3.078090 5.328061 3.104385 4.057546 2.892737 4.960531 2.146256 4.210642 4.236079 4.654245 1.095096 6.651169 5.558012 3.909302 2.428620 4.855597 3.786780 5.825671 5.486268 5.679608 5.660299 4.424461 4.068130 1.760184 1.771508 0.000000 4.697987 2.877682 3.966439 2.132718 6.477801 6.900381 5.077706 8.392688 4.935001 4.158488 2.790579 9.359134 6.265283 1.095891 3.044063 6.794653 7.209652 6.383646 6.851114 8.756829 8.637528 2.436290 10.383056 9.331940 9.310214 6.798894 6.303880 6.980327 0.000000 5.877065 3.819899 4.407451 2.082745 7.485525 8.150471 6.000787 9.657958 5.610513 5.214006 3.326881 10.471116 6.826187 1.087304 2.536355 7.797035 8.056547 7.784664 8.075900 10.140745 9.895620 3.466478 11.529082 10.420808 10.277515 7.562477 6.696184 7.404867 1.772477 0.000000 4.434345 2.678593 4.074362 2.123020 6.417585 7.185550 5.019928 8.621765 4.995033 3.982611 2.781034 9.525026 6.395369 1.092248 3.357257 6.530232 7.079253 6.767113 7.329598 9.162596 8.699865 2.057157 10.541195 9.641738 9.291785 7.099122 6.545532 6.862877 1.784637 1.754711 0.000000 6.200965 4.030067 3.012244 2.127762 6.648583 7.105542 5.229084 8.616771 4.287549 5.134740 2.843171 9.150048 5.011301 2.948113 1.095727 7.347047 6.990741 6.998735 6.651459 9.041817 9.161218 4.385537 10.234753 8.809938 9.033951 5.659216 4.519470 5.793167 3.125359 3.015128 3.959242 0.000000 6.171418 4.002000 2.508145 2.109590 6.307093 7.096684 4.904692 8.550717 3.808192 5.009695 2.654420 8.887918 4.384994 3.388972 1.086919 6.955030 6.441105 7.195886 6.731755 9.163374 9.029485 4.521683 9.979963 8.605341 8.566194 5.283203 3.861603 4.888720 4.017378 3.490708 4.095141 1.774808 0.000000 6.694769 4.424191 3.778684 2.082381 7.484189 8.207598 5.994986 9.718344 5.139384 5.704101 3.304921 10.249557 5.973251 2.593765 1.088761 8.016550 7.798971 8.099625 7.916178 10.260773 10.125889 4.566131 11.341815 10.024329 9.988019 6.809306 5.535180 6.527540 3.270669 2.174859 3.416670 1.778662 1.768364 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3113,-2.4961,-.4035;-1.4998,-1.1455,-.1623;-1.3762,1.1923,-.1107;-3.4499,.1371,.0378;2.1338,-.2376,-.5825;2.8664,-.3889,.7651;.6396,-.125,-.4202;4.3868,-.5437,.6309;-.0294,1.0799,-.2827;-.1273,-1.3258,-.3373;-2.0968,.0819,-.0724;5.0909,.7005,.08;.7189,2.3847,-.3282;-4.207,-1.0723,.3753;-4.0673,1.4161,.404;2.3608,-1.1094,-1.2041;2.5136,.6348,-1.1171;2.4569,-1.2618,1.2849;2.6434,.4826,1.3926;4.8028,-.7815,1.6163;4.6054,-1.405,-.0124;-2.043,-1.9986,-.102;6.1764,.5644,.0649;4.8725,1.5772,.6994;4.7743,.9289,-.9415;1.5936,2.3664,.3256;.0689,3.2065,-.0294;1.0785,2.5809,-1.3438;-3.9229,-1.4719,1.3554;-5.2644,-.82,.3978;-4.0753,-1.8477,-.3825;-3.9041,1.6516,1.4616;-3.6612,2.2224,-.2013;-5.1376,1.3437,.2177; 1.2996337 0.2938556 0.2503900 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= 444 RedAO= T EigKep= 1.68D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.84D-07 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.362413587872 -670.362413587933 -0.000000000061 -670.362413588 2 6.673270447439e+02 -3.608529621547e+03 1.246515521861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3488 285.10 0.2945 0.000 57 58 0.69666 -670.202596487 2 Singlet-A 5.1231 242.01 0.0395 0.000 57 59 0.62160 57 60 0.31058 3 Singlet-A 5.3827 230.34 0.0454 0.000 54 58 0.45442 55 58 -0.36655 56 58 0.23882 57 59 0.13049 57 60 -0.27053 4 Singlet-A 5.3954 229.80 0.0884 0.000 55 58 0.49179 56 58 0.19220 57 59 0.18859 57 60 -0.39561 5 Singlet-A 5.4343 228.15 0.1008 0.000 54 58 0.44959 55 58 0.28061 56 58 0.14179 57 59 -0.19037 57 60 0.36751 6 Singlet-A 5.6562 219.20 0.0057 0.000 57 61 0.68156 57 64 -0.12275 7 Singlet-A 5.7635 215.12 0.0001 0.000 57 62 0.69321 8 Singlet-A 5.8483 212.00 0.0710 0.000 54 58 -0.27340 56 58 0.57960 57 63 -0.21273 9 Singlet-A 5.9250 209.26 0.0509 0.000 56 58 0.17446 57 63 0.64689 57 65 0.10276 10 Singlet-A 6.0541 204.79 0.0079 0.000 57 61 0.11203 57 64 0.66362 PT15430.500S 2022-07-19T16:23:34.000 -19.09536 -14.36952 -14.35358 -14.30244 -10.29475 -10.28071 -10.22585 -10.19945 -10.19327 -10.16969 -10.16147 -10.15980 -10.15595 -10.15572 -10.14808 -1.05087 -1.00968 -0.93454 -0.90643 -0.81448 -0.77918 -0.73890 -0.72569 -0.71413 -0.68914 -0.63793 -0.61765 -0.61261 -0.56825 -0.55514 -0.53897 -0.50442 -0.48744 -0.45862 -0.45218 -0.44863 -0.44366 -0.44212 -0.41746 -0.41084 -0.40991 -0.40512 -0.40217 -0.38675 -0.38295 -0.38087 -0.37529 -0.36777 -0.35452 -0.32823 -0.32122 -0.31963 -0.30262 -0.28147 -0.27841 -0.26958 -0.21472 -0.03358 -0.00075 0.00616 0.01428 0.02111 0.02666 0.02957 0.03473 0.04328 0.04616 0.05160 0.05508 0.06161 0.06308 0.06828 0.07334 0.07652 0.08006 0.08434 0.08779 0.09004 0.09946 0.10311 0.10536 0.11145 0.11479 0.12258 0.12538 0.13060 0.13229 0.13564 0.13952 0.14571 0.15542 0.15852 0.16038 0.16428 0.16816 0.17223 0.17586 0.17765 0.18091 0.18296 0.18851 0.19599 0.19789 0.20238 0.20621 0.21126 0.21452 0.21639 0.21866 0.22335 0.22824 0.23047 0.23830 0.23973 0.24356 0.24578 0.24851 0.25768 0.26022 0.26279 0.26767 0.26889 0.27110 0.27677 0.27831 0.28214 0.28346 0.29013 0.30219 0.30439 0.30859 0.31130 0.31496 0.31678 0.32203 0.32656 0.33315 0.33660 0.34213 0.34832 0.35431 0.35876 0.36402 0.37713 0.38194 0.39169 0.39718 0.40453 0.41873 0.42230 0.43514 0.44492 0.45192 0.46004 0.47056 0.48046 0.49091 0.50064 0.50740 0.51548 0.52433 0.52706 0.53314 0.55368 0.56064 0.57237 0.57743 0.58713 0.59302 0.60440 0.61140 0.62159 0.62548 0.63096 0.63565 0.63688 0.64705 0.65749 0.66206 0.67979 0.68361 0.68706 0.69065 0.69824 0.70101 0.70604 0.71023 0.71444 0.71908 0.72845 0.74064 0.74601 0.75164 0.76089 0.76690 0.78102 0.78531 0.79059 0.79280 0.79925 0.81042 0.83029 0.84090 0.84594 0.85712 0.87296 0.88074 0.89325 0.89839 0.91765 0.93291 0.94505 0.95679 0.96173 0.97714 0.99137 1.01000 1.02492 1.03447 1.04768 1.06814 1.08452 1.09207 1.10747 1.11183 1.12748 1.13793 1.13987 1.16394 1.17574 1.18664 1.20079 1.21843 1.22122 1.24521 1.26478 1.27589 1.30395 1.31241 1.33006 1.35621 1.36723 1.39468 1.41276 1.43410 1.44586 1.45527 1.47238 1.47519 1.47960 1.49729 1.50373 1.52353 1.53114 1.55005 1.55603 1.55864 1.56033 1.56788 1.57590 1.57873 1.58803 1.60027 1.60662 1.61459 1.62183 1.62476 1.63208 1.64139 1.64761 1.65053 1.66525 1.67373 1.68596 1.69143 1.70282 1.71622 1.72082 1.72545 1.72869 1.73748 1.75061 1.75861 1.78089 1.79176 1.80550 1.80970 1.82361 1.83110 1.83991 1.84894 1.86636 1.87549 1.89517 1.89621 1.92826 1.94733 1.97962 2.00209 2.00965 2.02062 2.02985 2.04611 2.05886 2.09153 2.09983 2.11106 2.12147 2.12656 2.14479 2.16010 2.17135 2.19094 2.19798 2.20954 2.21755 2.23844 2.27364 2.28010 2.29087 2.29461 2.32379 2.35841 2.36455 2.38821 2.40700 2.40932 2.42307 2.43132 2.45726 2.46774 2.47833 2.49416 2.49436 2.51635 2.51792 2.52734 2.53032 2.54314 2.55342 2.56200 2.56869 2.57669 2.59003 2.59882 2.61537 2.62066 2.62707 2.63877 2.64842 2.66773 2.68320 2.68752 2.69591 2.70749 2.71884 2.73277 2.74427 2.75533 2.75750 2.79143 2.79581 2.81486 2.81819 2.83212 2.83540 2.85665 2.87645 2.89372 2.90051 2.90197 2.92054 2.92865 2.95408 2.95594 2.96609 2.99464 3.01158 3.02199 3.04915 3.06697 3.07919 3.09392 3.17049 3.19259 3.26479 3.29378 3.33430 3.36659 3.40763 3.42215 3.50324 3.52789 3.54706 3.59075 3.67828 3.70589 3.73704 3.78958 3.80119 3.80353 3.80695 3.81347 3.82011 3.83656 3.84897 3.86655 3.88110 3.89753 3.90212 3.94060 3.98560 4.02585 4.03694 4.09138 4.23206 4.28822 4.34714 4.40353 4.46267 4.70840 4.86784 4.87231 5.07597 5.18686 5.23175 5.35972 5.79312 23.69665 23.86994 23.87427 23.91043 23.91995 23.93299 23.95308 23.96939 23.98174 23.99042 24.11702 35.53612 35.66526 35.72688 50.04633 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.579163 -0.330731 -0.278120 -0.085464 -1.085128 -0.175433 1.062120 -0.297398 -0.228398 0.284004 0.217599 -0.540495 -0.629545 -0.369911 -0.283575 0.166117 0.161241 0.149942 0.146889 0.145986 0.142324 0.358471 0.147783 0.145126 0.143572 0.181032 0.164021 0.195348 0.187759 0.184667 0.179199 0.171988 0.175696 0.172477 -0.00000 -6.3033 3.2825 1.4966 7.2627 -62.3596 -104.8466 -93.7606 11.8804 -3.5580 -2.6986 24.6293 -17.8577 -6.7717 11.8804 -3.5580 -2.6986 -151.9125 36.7379 1.6327 -28.4110 -18.1816 16.0335 -4.8795 -0.1946 6.5020 -2.3583 -4251.0989 -1163.0527 -248.7609 18.9058 -58.1611 54.8968 -19.0478 -8.9819 -2.2327 -933.4294 -851.7960 -216.7423 7.3948 -0.9629 6.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-07-19T00:00:00.000 0 Electronicspectrum dimethirimol CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.3624136 RMSD=3.329e-09 PG=C01 [X(C11H19N3O1)] 0 -0.509254092 2.2567397867 -0.9858248211 0 1.386950043 1.0845535362 -0.5465998495 0 1.4002611567 -1.1694203283 0.0877309779 0 3.4154242126 -0.0263712632 -0.1736332937 0 -2.2070079341 -0.0477993195 -0.4750275953 0 -2.868286106 0.4048058327 0.8415037312 0 -0.7019991729 -0.0548827404 -0.3949318003 0 -4.4002587342 0.4586246591 0.7799850341 0 0.0415605476 -1.1589101078 -0.0120179596 0 -0.001411517 1.1589969243 -0.6642751315 0 2.0572431134 -0.0560012054 -0.1991055962 0 -5.0626473905 -0.9114352881 0.6032111381 0 -0.6323535673 -2.4633554381 0.317781504 0 4.1203397736 1.2589610849 -0.1982343719 0 4.1249041804 -1.1470873614 0.4522806993 0 -2.5188793687 0.6312868278 -1.274835506 0 -2.5664838008 -1.0408090724 -0.7503605204 0 -2.4801210308 1.3958537283 1.100364755 0 -2.5601817179 -0.2726506305 1.6472172054 0 -4.7717605752 0.9175749502 1.7031090499 0 -4.7043614141 1.1225105152 -0.0387767167 0 1.8830539934 1.9472750044 -0.7364975852 0 -6.1532673147 -0.8281363857 0.6310120328 0 -4.7592415571 -1.5961173883 1.4026294639 0 -4.7928503714 -1.3742995339 -0.3501317258 0 -1.4676308656 -2.3184290922 1.0064872121 0 0.0796361465 -3.1571796235 0.7635954613 0 -1.0380542246 -2.9213739518 -0.5904373377 0 3.8707299304 1.8784791406 0.6705982179 0 5.1899548102 1.0638819274 -0.1883275824 0 3.9011802016 1.8146944893 -1.112638375 0 4.0365633236 -1.1177609124 1.5440468266 0 3.7314087832 -2.0948936901 0.0942068319 0 5.1767647253 -1.0796151662 0.1794495061 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5093,2.2567,-.9858;1.3869,1.0846,-.5466;1.4003,-1.1694,.0877;3.4154,-.0264,-.1736;-2.207,-.0478,-.475;-2.8683,.4048,.8415;-.702,-.0549,-.3949;-4.4003,.4586,.78;.0416,-1.1589,-.012;-.0014,1.159,-.6643;2.0572,-.056,-.1991;-5.0626,-.9114,.6032;-.6324,-2.4634,.3178;4.1203,1.259,-.1982;4.1249,-1.1471,.4523;-2.5189,.6313,-1.2748;-2.5665,-1.0408,-.7504;-2.4801,1.3959,1.1004;-2.5602,-.2727,1.6472;-4.7718,.9176,1.7031;-4.7044,1.1225,-.0388;1.8831,1.9473,-.7365;-6.1533,-.8281,.631;-4.7592,-1.5961,1.4026;-4.7928,-1.3743,-.3501;-1.4676,-2.3184,1.0065;.0796,-3.1572,.7636;-1.0381,-2.9214,-.5904;3.8707,1.8785,.6706;5.19,1.0639,-.1883;3.9012,1.8147,-1.1126;4.0366,-1.1178,1.544;3.7314,-2.0949,.0942;5.1768,-1.0796,.1794; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimo #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 dimethirimol CONF5 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 846 A 756 A 756 1079 846 57 57 1024.3474441162 34 34 34 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 -0.0305677252 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.272120 0.000000 4.066613 2.341570 0.000000 4.612521 2.342641 2.331470 0.000000 2.907608 3.768803 3.819309 5.630545 0.000000 3.511954 4.527242 4.611600 6.379767 1.541232 0.000000 2.393722 2.384329 2.427891 4.123465 1.507155 2.536313 0.000000 4.635862 5.970209 6.064304 7.888568 2.577183 1.534152 3.914236 0.000000 3.594212 2.670015 1.362398 3.562544 2.550491 3.411878 1.385056 4.793062 0.000000 1.251534 1.395327 2.819881 3.649739 2.521275 3.324928 1.427191 4.682549 2.408315 0.000000 3.543248 1.367812 1.324237 1.358743 4.273176 5.055299 2.766183 6.551549 2.305295 2.435295 0.000000 5.770248 6.848602 6.488564 8.559470 3.172246 2.569921 4.554693 1.532016 5.147105 5.613316 7.215838 0.000000 4.898351 4.172817 2.420478 4.750251 2.990484 3.674238 2.512678 4.790481 1.504827 3.805780 3.646431 4.702917 0.000000 4.800937 2.761014 3.657546 1.466148 6.466805 7.116989 5.001982 8.613829 4.745231 4.149219 2.446527 9.469962 6.058878 0.000000 5.927024 3.670746 2.749013 1.466675 6.493185 7.173882 5.020924 8.681250 4.109673 4.857078 2.426931 9.191812 4.937829 2.492441 0.000000 2.600811 3.998910 4.523140 6.071336 1.094584 2.156912 2.132162 2.791360 3.369772 2.643654 4.750837 3.518211 3.958815 6.755167 7.091220 0.000000 3.893773 4.493142 4.056354 6.094663 1.091375 2.171386 2.138851 2.820105 2.713115 3.380259 4.759473 2.842486 2.627818 7.092771 6.799435 1.753067 0.000000 2.996269 4.214693 4.760612 6.197035 2.154202 1.095380 2.739026 2.160549 3.758070 3.051894 4.938034 3.498598 4.349733 6.728386 7.107244 2.495524 3.061040 0.000000 4.187724 4.715367 4.349862 6.251721 2.163149 1.096836 2.769592 2.161652 3.210542 3.733620 4.977595 2.785737 3.206729 7.097950 6.847108 3.058954 2.517635 1.757659 0.000000 5.214661 6.558871 6.712589 8.452407 3.500597 2.151397 4.680855 1.095813 5.515570 5.330949 7.155527 2.153989 5.521278 9.099511 9.218354 3.745075 3.836408 2.417367 2.512139 0.000000 4.447730 6.112561 6.521914 8.201770 2.792260 2.158973 4.187124 1.097084 5.265869 4.744504 6.865413 2.162742 5.437538 8.827196 9.129520 2.558412 3.123591 2.513882 3.063749 1.755194 0.000000 2.425092 1.013148 3.259790 2.561299 4.558212 5.238753 3.287522 6.632934 3.682982 2.043969 2.081405 7.629535 5.185792 2.401864 4.001770 4.625867 5.359778 4.766070 5.509311 7.162298 6.675410 0.000000 6.632157 7.867657 7.580727 9.635878 4.171956 3.515047 5.600608 2.179676 6.236890 6.593315 8.288412 1.094150 5.766502 10.516208 10.284672 4.355565 3.849472 4.319540 3.775116 2.470923 2.520510 8.611356 0.000000 6.213825 6.982919 6.312725 8.471946 3.526582 2.809674 4.697643 2.176814 5.023950 5.873644 7.169517 1.095406 4.354331 9.463678 8.946107 4.141180 3.122806 3.773280 2.578226 2.531619 3.077597 7.826339 1.768756 0.000000 5.651349 6.653908 6.211951 8.320086 2.908914 2.879090 4.298596 2.188813 4.851004 5.429011 6.977428 1.093570 4.352228 9.295273 8.956664 3.169921 2.286505 3.889268 3.191840 3.077163 2.517704 7.466581 1.763993 1.767061 0.000000 5.081335 4.705423 3.223219 5.521815 2.810218 3.066768 2.770164 4.045199 2.158587 4.127195 4.358528 3.881547 1.092249 6.743478 5.740700 3.874323 2.434400 3.850954 2.406120 4.676994 4.838292 5.697483 4.931242 3.393135 3.713338 0.000000 5.719946 4.627957 2.480329 4.669887 4.053538 4.624290 3.402556 5.757062 2.143853 4.546951 3.801977 5.613570 1.089528 6.062566 4.527867 5.025929 3.711204 5.234108 4.008732 6.404870 6.468862 5.617655 6.655156 5.124453 5.306616 1.776664 0.000000 5.220040 4.682950 3.078090 5.328061 3.104385 4.057546 2.892737 4.960531 2.146256 4.210642 4.236079 4.654245 1.095096 6.651169 5.558012 3.909302 2.428620 4.855597 3.786780 5.825671 5.486268 5.679608 5.660299 4.424461 4.068130 1.760184 1.771508 0.000000 4.697987 2.877682 3.966439 2.132718 6.477801 6.900381 5.077706 8.392688 4.935001 4.158488 2.790579 9.359134 6.265283 1.095891 3.044063 6.794653 7.209652 6.383646 6.851114 8.756829 8.637528 2.436290 10.383056 9.331940 9.310214 6.798894 6.303880 6.980327 0.000000 5.877065 3.819899 4.407451 2.082745 7.485525 8.150471 6.000787 9.657958 5.610513 5.214006 3.326881 10.471116 6.826187 1.087304 2.536355 7.797035 8.056547 7.784664 8.075900 10.140745 9.895620 3.466478 11.529082 10.420808 10.277515 7.562477 6.696184 7.404867 1.772477 0.000000 4.434345 2.678593 4.074362 2.123020 6.417585 7.185550 5.019928 8.621765 4.995033 3.982611 2.781034 9.525026 6.395369 1.092248 3.357257 6.530232 7.079253 6.767113 7.329598 9.162596 8.699865 2.057157 10.541195 9.641738 9.291785 7.099122 6.545532 6.862877 1.784637 1.754711 0.000000 6.200965 4.030067 3.012244 2.127762 6.648583 7.105542 5.229084 8.616771 4.287549 5.134740 2.843171 9.150048 5.011301 2.948113 1.095727 7.347047 6.990741 6.998735 6.651459 9.041817 9.161218 4.385537 10.234753 8.809938 9.033951 5.659216 4.519470 5.793167 3.125359 3.015128 3.959242 0.000000 6.171418 4.002000 2.508145 2.109590 6.307093 7.096684 4.904692 8.550717 3.808192 5.009695 2.654420 8.887918 4.384994 3.388972 1.086919 6.955030 6.441105 7.195886 6.731755 9.163374 9.029485 4.521683 9.979963 8.605341 8.566194 5.283203 3.861603 4.888720 4.017378 3.490708 4.095141 1.774808 0.000000 6.694769 4.424191 3.778684 2.082381 7.484189 8.207598 5.994986 9.718344 5.139384 5.704101 3.304921 10.249557 5.973251 2.593765 1.088761 8.016550 7.798971 8.099625 7.916178 10.260773 10.125889 4.566131 11.341815 10.024329 9.988019 6.809306 5.535180 6.527540 3.270669 2.174859 3.416670 1.778662 1.768364 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3113,-2.4961,-.4035;-1.4998,-1.1455,-.1623;-1.3762,1.1923,-.1107;-3.4499,.1371,.0378;2.1338,-.2376,-.5825;2.8664,-.3889,.7651;.6396,-.125,-.4202;4.3868,-.5437,.6309;-.0294,1.0799,-.2827;-.1273,-1.3258,-.3373;-2.0968,.0819,-.0724;5.0909,.7005,.08;.7189,2.3847,-.3282;-4.207,-1.0723,.3753;-4.0673,1.4161,.404;2.3608,-1.1094,-1.2041;2.5136,.6348,-1.1171;2.4569,-1.2618,1.2849;2.6434,.4826,1.3926;4.8028,-.7815,1.6163;4.6054,-1.405,-.0124;-2.043,-1.9986,-.102;6.1764,.5644,.0649;4.8725,1.5772,.6994;4.7743,.9289,-.9415;1.5936,2.3664,.3256;.0689,3.2065,-.0294;1.0785,2.5809,-1.3438;-3.9229,-1.4719,1.3554;-5.2644,-.82,.3978;-4.0753,-1.8477,-.3825;-3.9041,1.6516,1.4616;-3.6612,2.2224,-.2013;-5.1376,1.3437,.2177; 1.2996337 0.2938556 0.2503900 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= 756 RedAO= T EigKep= 1.09D-06 NBF= 756 NBsUse= 755 1.00D-06 EigRej= 4.91D-07 NBFU= 755 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= 835 835 835 835 835 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.367526459028 -670.406712066910 -0.039185607882 -670.406732833862 -0.000020766952 -670.406872235971 -0.000139402109 -670.406884433905 -0.000012197934 -670.406887142859 -0.000002708954 -670.406887214959 -0.000000072100 -670.406887228663 -0.000000013705 -670.406887229621 -0.000000000958 -670.406887229760 -0.000000000139 -670.406887229723 0.000000000038 -670.406887230 11 6.671625370359e+02 -3.608613531071e+03 1.246719465450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245273000 LenY= 4244556438 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. PT13514.600S 2022-07-19T16:32:59.000 -19.09402 -14.36731 -14.35250 -14.30056 -10.29186 -10.27734 -10.22388 -10.19767 -10.19163 -10.16764 -10.16001 -10.15831 -10.15500 -10.15474 -10.14700 -1.04709 -1.00624 -0.93190 -0.90334 -0.81264 -0.77791 -0.73746 -0.72410 -0.71255 -0.68771 -0.63672 -0.61538 -0.61031 -0.56730 -0.55343 -0.53689 -0.50260 -0.48679 -0.45747 -0.45086 -0.44780 -0.44271 -0.44105 -0.41681 -0.41016 -0.40889 -0.40452 -0.40106 -0.38593 -0.38229 -0.38018 -0.37446 -0.36676 -0.35397 -0.32776 -0.32102 -0.31930 -0.30187 -0.28046 -0.27729 -0.26915 -0.21407 -0.03289 -0.00111 0.00605 0.01301 0.01985 0.02533 0.02818 0.03350 0.04193 0.04439 0.04991 0.05391 0.06014 0.06101 0.06675 0.07202 0.07431 0.07804 0.08259 0.08589 0.08816 0.09709 0.10086 0.10349 0.10941 0.11255 0.11986 0.12242 0.12691 0.12854 0.13359 0.13749 0.14290 0.15141 0.15524 0.15626 0.15995 0.16311 0.16833 0.17232 0.17355 0.17583 0.17781 0.18207 0.19006 0.19355 0.19638 0.20176 0.20570 0.20816 0.21222 0.21244 0.21746 0.22067 0.22331 0.23020 0.23269 0.23754 0.23902 0.24143 0.24949 0.24989 0.25428 0.25691 0.25863 0.26320 0.26801 0.26942 0.27509 0.27584 0.28186 0.28878 0.29306 0.29752 0.30021 0.30198 0.30518 0.30859 0.31158 0.31836 0.32208 0.32684 0.32955 0.33269 0.33659 0.33949 0.34428 0.35215 0.35424 0.35730 0.36575 0.36781 0.37193 0.37907 0.38359 0.38749 0.39341 0.39474 0.39829 0.40444 0.40889 0.41826 0.42943 0.43302 0.44186 0.44773 0.45223 0.46161 0.46409 0.46710 0.47153 0.47971 0.48709 0.49259 0.49630 0.50431 0.50673 0.51596 0.52401 0.53058 0.53738 0.54206 0.54810 0.55414 0.55679 0.56013 0.57172 0.58013 0.58339 0.58776 0.59241 0.59686 0.59730 0.60230 0.60684 0.61169 0.62029 0.62788 0.62956 0.63736 0.64124 0.65040 0.65315 0.65473 0.66125 0.66508 0.66838 0.67125 0.67562 0.68105 0.68238 0.68863 0.69350 0.69946 0.70183 0.70345 0.71197 0.71409 0.71571 0.72233 0.72367 0.72999 0.73752 0.74549 0.75093 0.75606 0.76204 0.76495 0.77384 0.77879 0.78416 0.79333 0.80295 0.80741 0.81777 0.82908 0.83556 0.84159 0.85215 0.85593 0.86354 0.86828 0.87451 0.88236 0.88632 0.89302 0.89730 0.90523 0.90813 0.91374 0.92867 0.93880 0.94899 0.96471 0.96560 0.96850 0.97935 0.99084 1.00443 1.00921 1.01455 1.02825 1.03250 1.03543 1.04525 1.05128 1.05991 1.06643 1.06886 1.07931 1.08704 1.09579 1.10107 1.10378 1.10849 1.11444 1.12091 1.13404 1.13485 1.14114 1.15295 1.15772 1.16029 1.16797 1.17202 1.18138 1.18452 1.19163 1.19567 1.20122 1.20430 1.20575 1.21152 1.22153 1.22834 1.23081 1.23848 1.24237 1.25802 1.26247 1.27079 1.28398 1.29273 1.29357 1.30247 1.30846 1.31056 1.31717 1.32194 1.33332 1.34137 1.34217 1.35317 1.35759 1.36853 1.37098 1.37674 1.37869 1.38437 1.38727 1.39959 1.40048 1.40823 1.41222 1.42340 1.43485 1.43916 1.44474 1.45143 1.46449 1.47651 1.48091 1.48642 1.49455 1.50658 1.51331 1.51485 1.52535 1.53505 1.53734 1.55161 1.55546 1.55809 1.56577 1.57531 1.58408 1.59099 1.60202 1.60978 1.61427 1.62093 1.63933 1.64394 1.65243 1.65541 1.67129 1.68334 1.69283 1.71155 1.72003 1.73232 1.74247 1.74738 1.77065 1.77719 1.78635 1.79839 1.82198 1.83141 1.84154 1.86552 1.87369 1.87891 1.89205 1.90403 1.92376 1.93594 1.94107 1.95396 1.96779 1.97571 1.99167 1.99515 2.00492 2.00624 2.02090 2.02737 2.03943 2.04348 2.05693 2.06730 2.07284 2.08084 2.09983 2.10270 2.12626 2.13421 2.14257 2.15391 2.15946 2.17317 2.18928 2.19574 2.20214 2.20879 2.24015 2.25312 2.26110 2.29967 2.31363 2.34219 2.35639 2.36681 2.37021 2.38846 2.39954 2.41950 2.43174 2.44869 2.45052 2.47647 2.49823 2.51586 2.53260 2.56899 2.58069 2.60190 2.61123 2.62842 2.69081 2.72047 2.73685 2.74498 2.76076 2.76999 2.78597 2.78950 2.79417 2.81565 2.81898 2.83748 2.84552 2.85586 2.85946 2.86914 2.87476 2.88623 2.89434 2.91123 2.92181 2.92814 2.93236 2.94860 2.95778 2.96295 2.97026 2.97237 2.97925 2.99308 2.99542 2.99889 3.01140 3.02019 3.02581 3.03741 3.05965 3.06527 3.07572 3.09580 3.10770 3.12238 3.12737 3.13256 3.13922 3.15657 3.17471 3.17819 3.19633 3.21547 3.22390 3.23229 3.23676 3.25145 3.26254 3.27122 3.27558 3.27950 3.28818 3.29717 3.29789 3.30682 3.31629 3.32507 3.33817 3.34443 3.34684 3.35956 3.36999 3.37614 3.39487 3.40511 3.41934 3.42865 3.44331 3.46480 3.47703 3.49627 3.50407 3.51550 3.52809 3.53975 3.55490 3.55773 3.58435 3.59829 3.60064 3.61564 3.63238 3.63867 3.63957 3.65881 3.66948 3.69084 3.70063 3.70605 3.73659 3.74130 3.74766 3.75670 3.76597 3.79037 3.81039 3.82262 3.84906 3.85874 3.87590 3.87880 3.88853 3.90026 3.92329 3.93385 3.93779 3.96061 3.98049 3.98955 4.00816 4.02546 4.03759 4.05431 4.06909 4.07124 4.11100 4.12074 4.12949 4.13282 4.16335 4.17170 4.17989 4.20117 4.21698 4.22740 4.24013 4.24415 4.27648 4.28615 4.29651 4.31390 4.31647 4.32005 4.33340 4.33600 4.33746 4.34809 4.36208 4.37623 4.38654 4.39314 4.39959 4.40166 4.40874 4.42245 4.44561 4.44789 4.44994 4.45735 4.46480 4.48130 4.49756 4.49821 4.51032 4.51801 4.52398 4.53158 4.55532 4.55939 4.57085 4.57588 4.59656 4.60185 4.62065 4.62505 4.63348 4.63861 4.64688 4.66438 4.68527 4.70176 4.70366 4.72772 4.75151 4.77370 4.77757 4.78110 4.79432 4.82448 4.84831 4.86312 4.86453 4.88794 4.89185 4.92287 4.95118 5.00255 5.06460 5.09738 5.10454 5.11316 5.14309 5.16034 5.21154 5.22606 5.29048 5.32860 5.33798 5.38474 5.40634 5.43331 5.52078 5.55721 5.57128 5.58197 5.58718 5.61329 5.68211 5.69048 5.74277 5.76021 5.78172 5.79677 5.80268 5.81097 5.82252 5.82817 5.83025 5.84327 5.85681 5.90529 5.91704 5.93558 6.01275 6.02465 6.22678 6.25253 6.39167 6.49462 6.68100 6.85769 7.04022 7.16166 7.17112 7.19834 7.23299 7.25228 7.26923 7.28531 7.29931 7.30521 7.31663 7.33272 7.34911 7.36169 7.38148 7.40641 7.41719 7.45423 7.47123 7.49471 7.53851 7.58587 7.60314 7.61111 7.62588 7.66853 7.71125 7.73284 7.75134 7.79207 7.79866 7.86203 7.91723 7.93548 7.96578 7.97405 7.99659 8.03065 8.05694 8.06729 8.09239 8.10077 8.11994 8.13557 8.18370 8.23910 8.26318 8.26634 8.31716 8.37384 8.42741 8.46856 8.53891 8.63424 8.66602 8.86861 10.34601 10.42011 10.54364 10.55127 10.56746 10.66567 10.74786 10.78054 10.87339 11.01164 11.17921 11.28992 11.43398 11.53019 11.70354 14.41813 14.47177 14.65769 14.81892 15.09661 24.26680 24.36358 24.36695 24.38417 24.43109 24.51004 24.53683 24.66078 25.17466 25.21777 25.53887 36.12065 36.17775 36.35338 50.43439 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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.993125 -0.918558 -1.152277 -0.686936 -0.734430 -0.284255 0.643055 -0.221829 0.471066 0.859779 1.454037 -0.559130 -0.646897 -0.251635 -0.184179 0.157528 0.175987 0.140960 0.164543 0.133526 0.150227 0.277713 0.144188 0.158931 0.164927 0.192733 0.157169 0.192011 0.170408 0.166098 0.172225 0.150365 0.176186 0.159586 -0.00000 -6.2979 3.2731 1.4729 7.2488 -62.5323 -104.6545 -93.4365 11.6761 -3.3895 -2.6738 24.3421 -17.7800 -6.5621 11.6761 -3.3895 -2.6738 -151.6949 35.9036 1.4787 -27.9030 -18.4438 15.5509 -5.1378 -0.2567 6.3894 -2.1859 -4260.5494 -1162.0011 -247.9422 18.0907 -54.9309 54.0180 -18.7926 -8.6657 -2.1063 -934.8864 -850.0640 -216.4738 7.3504 -0.6044 6.6983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-07-19T00:00:00.000 0 Single Point dimethirimol CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.4068872 RMSD=4.379e-09 Dipole=2.5765158,-0.9995805,0.7041166 Quadrupole=17.2070715,-10.9461995,-6.260872,10.4665196,-1.5357775,3.039689 PG=C01 [X(C11H19N3O1)] 0 -0.509254092 2.2567397867 -0.9858248211 0 1.386950043 1.0845535362 -0.5465998495 0 1.4002611567 -1.1694203283 0.0877309779 0 3.4154242126 -0.0263712632 -0.1736332937 0 -2.2070079341 -0.0477993195 -0.4750275953 0 -2.868286106 0.4048058327 0.8415037312 0 -0.7019991729 -0.0548827404 -0.3949318003 0 -4.4002587342 0.4586246591 0.7799850341 0 0.0415605476 -1.1589101078 -0.0120179596 0 -0.001411517 1.1589969243 -0.6642751315 0 2.0572431134 -0.0560012054 -0.1991055962 0 -5.0626473905 -0.9114352881 0.6032111381 0 -0.6323535673 -2.4633554381 0.317781504 0 4.1203397736 1.2589610849 -0.1982343719 0 4.1249041804 -1.1470873614 0.4522806993 0 -2.5188793687 0.6312868278 -1.274835506 0 -2.5664838008 -1.0408090724 -0.7503605204 0 -2.4801210308 1.3958537283 1.100364755 0 -2.5601817179 -0.2726506305 1.6472172054 0 -4.7717605752 0.9175749502 1.7031090499 0 -4.7043614141 1.1225105152 -0.0387767167 0 1.8830539934 1.9472750044 -0.7364975852 0 -6.1532673147 -0.8281363857 0.6310120328 0 -4.7592415571 -1.5961173883 1.4026294639 0 -4.7928503714 -1.3742995339 -0.3501317258 0 -1.4676308656 -2.3184290922 1.0064872121 0 0.0796361465 -3.1571796235 0.7635954613 0 -1.0380542246 -2.9213739518 -0.5904373377 0 3.8707299304 1.8784791406 0.6705982179 0 5.1899548102 1.0638819274 -0.1883275824 0 3.9011802016 1.8146944893 -1.112638375 0 4.0365633236 -1.1177609124 1.5440468266 0 3.7314087832 -2.0948936901 0.0942068319 0 5.1767647253 -1.0796151662 0.1794495061