Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization dymron CONF7 water EM64L-G16RevC.01 26-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 72 72 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H20N2O)] C1[X(C17H20N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 248.19469999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9765,-.6444,2.0345;.4452,-.7061,-.1682;-1.1899,-.4496,1.4644;1.8128,-.7893,-.6775;2.6439,.3709,-.1363;1.712,-.6318,-2.1978;2.4161,-2.1609,-.373;3.9468,.2015,.3194;2.1109,1.6604,-.1418;.1347,-.6069,1.1368;4.6967,1.2865,.7606;2.8545,2.7437,.2999;4.155,2.5618,.7551;-2.3127,-.4025,.624;-2.3746,.422,-.4959;-3.4354,-1.1587,.9603;-4.6422,-.309,-.9602;-3.5196,.446,-1.2816;-4.5803,-1.1012,.1859;-5.8864,-.2628,-1.7957;1.1124,-1.4351,-2.6313;1.2569,.3206,-2.4728;2.7036,-.6746,-2.6462;1.7493,-2.9386,-.7459;2.5675,-2.3262,.6924;3.3754,-2.2907,-.874;-.2939,-.7613,-.8517;4.3978,-.7813,.3423;1.0976,1.8249,-.4898;5.7067,1.1263,1.1158;2.4163,3.7335,.29;4.7351,3.4052,1.1063;-1.5453,1.0691,-.7536;-3.4076,-1.7958,1.8361;-3.5388,1.0861,-2.1555;-5.4386,-1.6978,.4719;-5.722,.2784,-2.7266;-6.7013,.2337,-1.2657;-6.236,-1.2646,-2.0482;-1.3798,-.6414,2.4377; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5101003/Gau-4224.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5101003/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/water/C #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 dymron CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 4 10 27 10 14 40 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 13 30 13 31 32 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.2313 1.4617 1.3451 1.0082 1.3735 1.4033 1.0099 1.5264 1.5317 1.5291 1.3906 1.3954 1.0922 1.0907 1.0892 1.0901 1.0888 1.09 1.3908 1.0815 1.3862 1.0839 1.3856 1.0825 1.3899 1.0825 1.0822 1.392 1.3947 1.3889 1.083 1.3834 1.0834 1.3905 1.3946 1.4994 1.0834 1.0837 1.0893 1.0916 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 10 10 10 14 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 27 27 14 40 40 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 13 30 30 13 31 31 12 32 32 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 123.9349 116.5236 119.5038 129.2418 112.9162 115.6648 110.0355 106.163 110.5413 108.033 113.3519 108.4159 122.2583 119.5406 118.1514 110.7593 111.5688 110.1602 108.2456 107.9052 108.081 109.2952 112.6985 111.2547 108.1455 107.2308 108.0223 120.9397 120.5536 118.5061 121.0646 119.907 119.0273 123.1786 119.2719 117.5487 120.393 119.4607 120.1449 120.2694 119.6414 120.0891 119.1812 120.4294 120.3883 122.4949 118.7776 118.6452 120.1277 120.7535 119.1025 120.5716 119.5439 119.8844 117.5489 121.6291 120.8143 121.7002 118.7554 119.5338 121.3593 118.9968 119.6371 111.4833 111.2839 111.5092 107.5563 107.8733 106.9122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 27 27 27 4 4 27 27 14 14 40 40 10 10 40 40 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 16 16 3 3 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 10 10 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 15 16 15 16 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 -53.3192 -169.9833 72.6395 128.9304 12.2663 -105.1109 -3.7745 175.878 173.9128 -6.4347 -178.7933 1.5401 -16.5354 163.7981 -49.8616 133.4839 148.2822 -28.3723 137.577 -45.0359 -106.9344 70.4528 13.2266 -169.3862 -61.2448 59.4109 179.4533 -179.2456 -58.5899 61.4525 57.5414 178.1971 -61.7605 53.2831 -66.9892 171.5082 177.3584 57.0862 -64.4164 -62.6985 177.0293 55.5267 177.5826 -2.7039 0.1608 179.8742 -177.7946 2.5966 -0.3006 -179.9093 0.0727 179.6442 -179.6465 -0.075 0.2076 -179.7044 179.8197 -0.0923 -0.1702 179.4657 -179.7387 -0.1028 0.0318 -179.6043 179.9434 0.3073 -178.9345 -0.4193 -2.2757 176.2395 177.5599 -2.4489 0.7749 -179.2338 1.9881 -179.201 -176.5516 2.2593 1.0875 -179.8658 -178.9037 0.143 -0.1354 -178.9372 178.8662 0.0644 -1.3984 179.5609 179.5914 0.5507 9.5992 -110.481 130.2379 -171.4315 68.4883 -50.7927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 580 A 560 A 880 580 1499.3786268253 40 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= 560 RedAO= T EigKep= 1.03D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.79D-07 NBFU= 559 Berny optimization. local minimum Step number 42 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00206 0.00231 0.00347 0.00424 0.00496 0.00810 0.01111 0.01540 0.01644 0.01704 0.02023 0.02086 0.02147 0.02183 0.02209 0.02227 0.02231 0.02236 0.02239 0.02244 0.02250 0.02254 0.02261 0.02277 0.02340 0.02385 0.03966 0.05203 0.05500 0.05562 0.05685 0.05795 0.06048 0.06512 0.06697 0.07231 0.07940 0.14307 0.15126 0.15585 0.15712 0.15754 0.15871 0.15923 0.15965 0.15981 0.15994 0.15999 0.16000 0.16003 0.16013 0.16022 0.16029 0.16057 0.16083 0.16121 0.16214 0.16767 0.17856 0.21433 0.21763 0.21955 0.22001 0.22112 0.22948 0.23065 0.23669 0.24055 0.24657 0.26933 0.28122 0.29394 0.30963 0.32177 0.32574 0.34364 0.34528 0.34632 0.34714 0.34751 0.34836 0.34877 0.34903 0.34921 0.35443 0.35557 0.35584 0.35596 0.35637 0.35693 0.35716 0.35831 0.35988 0.36554 0.37972 0.42430 0.42751 0.43114 0.43249 0.43740 0.44805 0.45947 0.45979 0.46558 0.46921 0.47096 0.47491 0.47604 0.47889 0.50430 0.55578 0.60298 0.87963 -3.21767225e-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 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.35287 2.80081 2.55947 1.90807 2.61391 2.68941 1.91255 2.90618 2.91109 2.90284 2.64169 2.64908 2.06703 2.06554 2.06205 2.06349 2.05934 2.06300 2.64043 2.04501 2.63170 2.04871 2.63255 2.04957 2.63853 2.04956 2.04892 2.64217 2.64132 2.63294 2.04851 2.63157 2.04954 2.64471 2.64632 2.84914 2.05040 2.05060 2.06442 2.07051 2.06486 2.16849 2.02189 2.05357 2.22025 1.96276 2.02794 1.92323 1.84786 1.91513 1.89097 1.98073 1.90088 2.13485 2.08402 2.06326 1.92672 1.93592 1.91289 1.90019 1.89533 1.89198 1.90242 1.94840 1.93256 1.89711 1.88289 1.89900 2.10875 2.10309 2.07133 2.11387 2.08704 2.08225 2.15031 2.08404 2.04878 2.10181 2.08518 2.09619 2.09754 2.08900 2.09665 2.08114 2.10127 2.10078 2.11104 2.09172 2.07989 2.09605 2.09164 2.09548 2.09756 2.08508 2.10054 2.05683 2.11384 2.11217 2.11825 2.07882 2.08597 2.11730 2.08057 2.08521 1.94314 1.93275 1.94275 1.87534 1.89313 1.87393 -0.93549 -2.97666 1.25776 1.90088 -0.14030 -2.18906 -0.25124 2.90086 -3.08252 0.06958 -3.08465 0.04685 -0.36188 2.76962 -1.06865 2.10825 2.50512 -0.60117 2.47255 -0.71930 -1.79646 1.29488 0.31700 -2.87485 -1.06583 1.04197 3.13046 -3.12861 -1.02081 1.06768 0.99246 3.10026 -1.09444 0.91453 -1.18136 2.98316 3.07450 0.97860 -1.14006 -1.10080 3.08649 0.96783 3.09698 -0.05033 0.00508 3.14095 -3.09987 0.05033 -0.00648 -3.13946 -0.00088 3.13638 -3.13686 0.00041 0.00367 -3.13644 3.13667 -0.00344 -0.00206 3.13760 -3.13930 0.00037 0.00068 -3.13898 3.14079 0.00112 -3.13530 -0.00074 -0.02878 3.10578 3.11268 -0.03102 0.00576 -3.13794 0.03032 -3.12931 -3.10423 0.01933 0.01657 -3.14073 -3.12290 0.00299 -0.00811 -3.13160 3.10573 -0.01776 -0.01534 -3.14118 -3.12920 0.02814 0.50029 -1.58501 2.61491 -2.66994 1.52794 -0.55532 -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 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0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00007 0.00001 0.00001 0.00005 -0.00002 -0.00004 -0.00007 -0.00007 0.00000 -0.00003 -0.00003 -0.00000 -0.00007 -0.00005 -0.00012 0.00015 0.00021 -0.00023 -0.00017 0.00024 0.00036 0.00064 0.00076 -0.00015 -0.00010 -0.00015 -0.00009 -0.00013 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 0.00006 0.00005 0.00006 0.00001 0.00000 0.00001 0.00006 0.00005 0.00006 0.00008 0.00008 0.00003 0.00002 -0.00008 -0.00006 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00014 0.00007 0.00002 -0.00005 -0.00013 -0.00014 -0.00002 -0.00003 0.00001 -0.00001 0.00008 0.00006 -0.00001 0.00001 -0.00000 0.00002 -0.00004 -0.00002 -0.00017 -0.00015 0.00004 0.00002 0.00017 0.00015 -0.00007 -0.00005 0.00001 -0.00020 -0.00018 -0.00012 -0.00000 0.00002 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0.00000 0.00001 0.00008 0.00007 -0.00018 -0.00019 0.00001 0.00003 0.00028 0.00030 -0.00027 -0.00023 -0.00027 -0.00023 -0.00025 -0.00020 0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00001 0.00002 0.00002 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 0.00007 0.00008 0.00007 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00004 0.00004 -0.00097 -0.00099 -0.00093 -0.00099 -0.00101 -0.00095 2.35287 2.80083 2.55946 1.90807 2.61393 2.68942 1.91255 2.90618 2.91109 2.90284 2.64168 2.64909 2.06702 2.06554 2.06205 2.06349 2.05933 2.06300 2.64043 2.04501 2.63168 2.04871 2.63255 2.04957 2.63853 2.04956 2.04892 2.64216 2.64132 2.63295 2.04851 2.63156 2.04954 2.64470 2.64632 2.84914 2.05040 2.05060 2.06441 2.07052 2.06487 2.16848 2.02187 2.05356 2.22024 1.96272 2.02789 1.92321 1.84786 1.91512 1.89099 1.98074 1.90088 2.13488 2.08399 2.06326 1.92671 1.93593 1.91289 1.90019 1.89533 1.89197 1.90242 1.94840 1.93255 1.89711 1.88289 1.89901 2.10875 2.10310 2.07133 2.11387 2.08703 2.08225 2.15031 2.08403 2.04880 2.10180 2.08518 2.09620 2.09753 2.08900 2.09665 2.08114 2.10127 2.10077 2.11105 2.09171 2.07989 2.09605 2.09165 2.09547 2.09756 2.08508 2.10054 2.05683 2.11387 2.11215 2.11825 2.07882 2.08597 2.11730 2.08057 2.08521 1.94316 1.93272 1.94275 1.87536 1.89316 1.87389 -0.93536 -2.97655 1.25788 1.90085 -0.14034 -2.18910 -0.25139 2.90072 -3.08252 0.06959 -3.08457 0.04692 -0.36206 2.76943 -1.06863 2.10828 2.50540 -0.60087 2.47228 -0.71953 -1.79673 1.29465 0.31676 -2.87505 -1.06580 1.04200 3.13049 -3.12857 -1.02076 1.06773 0.99247 3.10027 -1.09442 0.91460 -1.18129 2.98323 3.07454 0.97865 -1.14002 -1.10073 3.08656 0.96790 3.09702 -0.05029 0.00508 3.14096 -3.09992 0.05029 -0.00648 -3.13946 -0.00088 3.13639 -3.13686 0.00040 0.00367 -3.13645 3.13667 -0.00344 -0.00206 3.13760 -3.13930 0.00036 0.00068 -3.13898 3.14079 0.00113 -3.13527 -0.00073 -0.02877 3.10578 3.11265 -0.03105 0.00575 -3.13795 0.03033 -3.12929 -3.10420 0.01936 0.01657 -3.14074 -3.12290 0.00299 -0.00813 -3.13162 3.10569 -0.01781 -0.01532 -3.14116 -3.12916 0.02818 0.49932 -1.58600 2.61398 -2.67093 1.52694 -0.55627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001504 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.070859e-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 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 4 10 27 10 14 40 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 13 30 13 31 32 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.2451 1.4821 1.3544 1.0097 1.3832 1.4232 1.0121 1.5379 1.5405 1.5361 1.3979 1.4018 1.0938 1.093 1.0912 1.092 1.0898 1.0917 1.3973 1.0822 1.3926 1.0841 1.3931 1.0846 1.3962 1.0846 1.0842 1.3982 1.3977 1.3933 1.084 1.3926 1.0846 1.3995 1.4004 1.5077 1.085 1.0851 1.0924 1.0957 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 10 10 10 14 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 27 27 14 40 40 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 13 30 30 13 31 31 12 32 32 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 124.2455 115.8455 117.6608 127.2107 112.458 116.1923 110.1928 105.8743 109.7288 108.3446 113.4877 108.9126 122.318 119.4053 118.2162 110.3927 110.9202 109.6006 108.8729 108.5944 108.4023 109.0007 111.6348 110.7276 108.6964 107.8816 108.8048 120.8223 120.4983 118.6786 121.1156 119.5786 119.304 123.2037 119.4069 117.3867 120.4246 119.4718 120.1031 120.1799 119.6906 120.1294 119.2404 120.3939 120.3656 120.9539 119.8466 119.1691 120.0947 119.8421 120.062 120.1814 119.4663 120.3522 117.8478 121.1143 121.0184 121.3669 119.1078 119.5174 121.3123 119.2078 119.4739 111.334 110.7385 111.3112 107.4492 108.4684 107.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 10 10 10 27 27 27 4 4 27 27 14 14 40 40 10 10 40 40 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 16 16 3 3 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 10 10 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 15 16 15 16 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 -53.5994 -170.5502 72.0645 108.9122 -8.0387 -125.4239 -14.3949 166.2072 -176.6156 3.9865 -176.7376 2.684 -20.7342 158.6875 -61.229 120.7939 143.5328 -34.4443 141.6667 -41.213 -102.9294 74.1909 18.163 -164.7167 -61.0677 59.7003 179.3621 -179.256 -58.4881 61.1737 56.8636 177.6316 -62.7067 52.3986 -67.6872 170.9224 176.1557 56.0699 -65.3205 -63.0714 176.8428 55.4524 177.4439 -2.8837 0.2909 179.9633 -177.6097 2.8838 -0.3714 -179.878 -0.0503 179.7016 -179.7286 0.0233 0.2103 -179.7049 179.7181 -0.1971 -0.1181 179.7715 -179.8685 0.0211 0.0391 -179.8505 179.9539 0.0643 -179.6393 -0.0422 -1.6487 177.9484 178.3432 -1.7775 0.3299 -179.7908 1.7371 -179.2961 -177.8591 1.1077 0.9494 -179.9506 -178.9289 0.1712 -0.4647 -179.4273 177.9451 -1.0176 -0.8787 -179.9764 -179.29 1.6123 28.6645 -90.8145 149.8233 -152.9762 87.5447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0404720247 PCM SMD-Coulomb. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.087,-1.5822,-1.6862;-.3138,-.8795,.3485;1.0384,-.7942,-1.5582;-1.6105,-.8739,1.0664;-2.5902,.0963,.3852;-1.307,-.3431,2.4803;-2.1477,-2.3087,1.1778;-3.9529,-.187,.2543;-2.1242,1.3367,-.0724;-.1792,-1.105,-.9802;-4.8246,.74,-.3229;-2.9899,2.2623,-.6497;-4.3485,1.9674,-.7785;2.203,-.3059,-.9019;2.1862,.9154,-.2214;3.3956,-1.0317,-.9695;4.5404,.6651,.3487;3.3388,1.3801,.4086;4.548,-.5433,-.359;5.7956,1.1956,.9936;-.6006,-1.0033,2.9918;-.8825,.6631,2.4367;-2.2294,-.303,3.062;-1.3722,-2.9463,1.607;-2.4297,-2.7088,.2041;-3.016,-2.3459,1.8384;.4578,-.4411,.8301;-4.3522,-1.1334,.5946;-1.0711,1.5786,.0164;-5.877,.4955,-.4179;-2.6036,3.2132,-1.0002;-5.0247,2.6848,-1.2297;1.2759,1.5033,-.1906;3.4149,-1.978,-1.499;3.3046,2.3244,.9418;5.4654,-1.1194,-.422;5.5638,1.8282,1.8536;6.3695,1.8026,.2846;6.445,.3825,1.3271;1.19,-1.287,-2.4291; 0.6975266 0.1716011 0.1646001 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 1.15D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.38D-07 NBFU= 559 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 1.96724754e+00 4.97506499e-01 1.74658209e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013641129 -0.001288331 0.014789128 -0.003903874 -0.001933224 -0.003235096 -0.001390693 0.001846425 0.006193192 0.005423587 -0.000736797 -0.003181755 0.000397859 0.000042441 -0.000054098 -0.000653687 0.000394759 -0.006613842 0.001576793 -0.005761844 0.001092812 0.003286663 -0.004723151 -0.000128361 -0.004869508 0.001754431 -0.001831608 -0.008034608 0.000450584 -0.007803719 0.004498320 -0.001200585 0.001690317 -0.002057273 0.004456407 -0.000060963 0.002356758 0.004284700 0.001875167 -0.003646321 0.000518719 -0.001968268 0.003431321 0.003869967 -0.002174323 -0.000513231 -0.003485210 0.003765996 -0.002077120 -0.000165327 -0.001251821 0.000516269 0.003176313 -0.004048493 -0.003838021 -0.003071240 0.001341585 -0.002485630 0.000474847 -0.002652844 -0.001087581 -0.001564844 0.000071298 -0.000649308 0.001318905 0.000536068 0.001688764 -0.000013146 0.000135684 -0.001633677 -0.000600986 -0.000633667 -0.000889702 0.001135177 0.001752784 0.001215162 0.000626393 -0.000929553 -0.001101794 0.000474867 0.000237451 0.000045019 -0.000341976 0.000062493 -0.000692750 -0.000845528 0.000017221 0.001458323 -0.000196346 0.000421130 -0.000633485 0.001436967 -0.000008231 0.000843189 0.001231690 0.000291115 0.001062200 -0.000376339 0.000553902 0.000575476 -0.000524234 0.001117570 -0.000222442 0.000778176 -0.000973925 -0.001164104 -0.000580399 0.000062110 0.000526042 0.001071057 -0.001598524 -0.001601477 0.001069681 0.001594812 -0.000402739 -0.002301074 -0.000123497 0.001006152 -0.000701926 0.001670753 0.014789128 0.002986840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -844.903641629881 -844.903642550153 -0.000000920272 -844.903642547219 0.000000002934 -844.903642563987 -0.000000016767 -844.903642564186 -0.000000000199 -844.903642564339 -0.000000000154 -844.903642564316 0.000000000023 -844.903642564306 0.000000000010 -844.903642564331 -0.000000000026 -844.903642564 9 8.410743942769e+02 -4.960897827543e+03 1.776794744236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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) PT99965.900S 2023-05-26T19:53:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.508460 -0.111334 -0.288904 0.047226 0.999808 -0.644329 -0.601761 -0.468067 -0.168500 0.177315 -0.363875 -0.566647 -0.117270 0.006583 0.642819 -0.223366 0.807986 -1.242849 -0.527450 -0.546746 0.172359 0.179024 0.171853 0.166622 0.173140 0.159436 0.332453 0.157350 0.176478 0.159435 0.158195 0.158941 0.198955 0.162405 0.155273 0.158772 0.154791 0.176257 0.164587 0.361493 -0.00000 -19.09358 -14.34139 -14.33428 -10.30730 -10.22982 -10.22005 -10.18439 -10.18394 -10.17796 -10.17765 -10.17501 -10.17489 -10.17369 -10.17346 -10.17192 -10.17178 -10.17135 -10.15987 -10.15968 -10.15281 -1.05629 -0.94700 -0.92366 -0.85999 -0.85532 -0.79544 -0.76943 -0.75304 -0.74750 -0.73575 -0.69126 -0.68840 -0.63807 -0.61855 -0.61141 -0.60328 -0.59459 -0.56371 -0.55163 -0.53285 -0.51386 -0.47939 -0.47284 -0.46570 -0.46156 -0.44688 -0.44560 -0.44222 -0.43390 -0.42645 -0.42492 -0.41952 -0.41748 -0.40015 -0.38851 -0.38338 -0.37814 -0.37341 -0.36858 -0.36456 -0.35904 -0.35207 -0.34578 -0.33710 -0.33466 -0.29686 -0.28500 -0.27096 -0.26230 -0.25811 -0.25013 -0.22986 -0.02278 -0.02112 -0.01567 -0.01455 0.00320 0.01465 0.01811 0.02207 0.02745 0.03497 0.03687 0.04067 0.04214 0.04405 0.05155 0.05344 0.05749 0.05881 0.06388 0.06398 0.07103 0.07656 0.07800 0.08123 0.09004 0.09015 0.09320 0.09639 0.10111 0.10177 0.11046 0.11778 0.12063 0.12312 0.12447 0.12749 0.12875 0.13163 0.13664 0.14006 0.14197 0.14409 0.14939 0.15396 0.15672 0.16125 0.16347 0.16426 0.16931 0.17284 0.17808 0.17873 0.18225 0.18526 0.18849 0.19124 0.19441 0.19676 0.19799 0.20111 0.20521 0.20784 0.21066 0.21246 0.21513 0.21718 0.22294 0.22349 0.22512 0.22842 0.22938 0.23123 0.23212 0.23543 0.23917 0.24056 0.24309 0.24764 0.25124 0.25547 0.25841 0.26173 0.26435 0.26534 0.26870 0.27266 0.27505 0.27671 0.27964 0.28404 0.28895 0.29035 0.29372 0.29628 0.30081 0.30424 0.31249 0.31666 0.32029 0.32044 0.32700 0.32979 0.33538 0.33725 0.34275 0.35070 0.35428 0.35797 0.36177 0.36985 0.37174 0.37912 0.38176 0.38333 0.39198 0.39720 0.40054 0.42470 0.42790 0.44089 0.44853 0.46006 0.46349 0.47244 0.47497 0.48317 0.50535 0.50872 0.51118 0.51847 0.52816 0.53008 0.54062 0.54286 0.54570 0.55538 0.55897 0.56628 0.57025 0.57336 0.57956 0.58099 0.58728 0.59217 0.60292 0.60427 0.61270 0.62468 0.62771 0.63142 0.64020 0.64439 0.64701 0.65220 0.65825 0.66507 0.67229 0.67536 0.67657 0.68602 0.69249 0.69661 0.69792 0.70661 0.70962 0.71385 0.71895 0.71956 0.72353 0.72669 0.72814 0.73317 0.74374 0.74825 0.75223 0.75851 0.76683 0.77082 0.77752 0.77932 0.78659 0.79647 0.79949 0.81208 0.82404 0.83095 0.84462 0.84736 0.84854 0.86082 0.86529 0.87170 0.87594 0.88447 0.88897 0.89598 0.90505 0.91308 0.92502 0.93024 0.93235 0.94525 0.95384 0.96099 0.96622 0.98941 0.99077 0.99859 1.00391 1.00984 1.02556 1.03488 1.04016 1.04680 1.05396 1.05801 1.06300 1.07099 1.08197 1.10031 1.10224 1.10997 1.11435 1.13203 1.14153 1.15712 1.18053 1.18678 1.21716 1.22406 1.25091 1.25239 1.26278 1.27967 1.29363 1.30338 1.32234 1.33508 1.34486 1.35814 1.36944 1.37432 1.38947 1.42764 1.44339 1.45921 1.46287 1.47621 1.49347 1.49457 1.50105 1.50588 1.51166 1.51738 1.52947 1.53251 1.53598 1.54801 1.55316 1.55535 1.56176 1.57000 1.57626 1.58311 1.58877 1.59034 1.59907 1.60710 1.62189 1.63017 1.63441 1.64642 1.65428 1.66418 1.67505 1.67743 1.68638 1.69135 1.70096 1.70860 1.72052 1.72945 1.74152 1.75254 1.75731 1.76308 1.76716 1.77395 1.79628 1.80017 1.80544 1.81370 1.81648 1.81883 1.83097 1.83678 1.84885 1.85325 1.87076 1.89715 1.90880 1.91813 1.92670 1.93805 1.93908 1.95033 1.95691 1.95968 1.96370 1.96832 1.96957 1.98029 1.98376 1.98748 1.99364 2.01433 2.02922 2.03775 2.04562 2.04800 2.07157 2.08973 2.09358 2.09997 2.13007 2.14287 2.15739 2.16878 2.17774 2.18147 2.19258 2.21423 2.21891 2.24580 2.27295 2.28852 2.30178 2.31897 2.33174 2.35328 2.36967 2.38566 2.40334 2.40771 2.42133 2.42687 2.43199 2.43868 2.45153 2.47056 2.47103 2.48067 2.50338 2.51395 2.53287 2.54941 2.55563 2.56399 2.56588 2.57569 2.58962 2.60183 2.61531 2.61762 2.62779 2.64734 2.65259 2.66544 2.67308 2.68118 2.69830 2.70355 2.70838 2.71174 2.71757 2.73281 2.73432 2.73751 2.74006 2.75956 2.77108 2.77983 2.78263 2.78662 2.80345 2.81646 2.82521 2.82987 2.83586 2.84911 2.85188 2.87012 2.87811 2.88639 2.89584 2.90267 2.90796 2.92861 2.93378 2.94276 2.94588 2.95498 2.96814 2.97282 2.98727 3.00368 3.00856 3.02443 3.05028 3.09171 3.09814 3.11448 3.13348 3.16455 3.19674 3.21475 3.21666 3.22721 3.29770 3.30323 3.33710 3.35699 3.38826 3.39805 3.41082 3.41835 3.43854 3.49578 3.52266 3.53520 3.56256 3.56988 3.61118 3.62922 3.64882 3.67418 3.71781 3.80673 3.81453 3.81516 3.83729 3.84725 3.85880 3.89625 3.91874 3.98513 3.99937 4.01792 4.03204 4.05424 4.08682 4.15622 4.16781 4.17785 4.19616 4.27643 4.33859 4.41205 4.73094 4.84432 4.85483 4.86802 4.90988 5.13446 5.18777 5.30495 5.82384 23.61008 23.62364 23.78680 23.88064 23.92606 23.96342 23.97410 23.97703 23.98211 23.99440 24.00304 24.06319 24.08803 24.10346 24.10551 24.18668 24.19953 35.61296 35.66662 50.03696 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.531827 -0.116085 -0.301119 0.278082 0.725907 -0.655647 -0.612799 -0.489120 -0.097271 0.182875 -0.327524 -0.578843 -0.122446 -0.040308 0.446314 -0.083493 0.863962 -0.956931 -0.723786 -0.578391 0.170809 0.179434 0.173425 0.166689 0.175388 0.158339 0.326478 0.158876 0.184952 0.161911 0.160273 0.161574 0.194911 0.164994 0.158528 0.161082 0.159079 0.182755 0.158935 0.360017 -0.00000 2.00693352e+00 8.71420229e-01 1.78429432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1011 2.2149 4.5352 7.1760 -102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705 11.7676 -2.7342 -9.0334 -3.9388 -6.5942 -4.1705 49.0733 12.3322 10.8231 14.0057 -5.3226 11.0301 19.1915 -3.7323 0.7259 41.2050 -6611.1393 -1305.0590 -976.9996 -1.6044 102.7625 -28.7967 -19.5973 -52.9471 7.6284 -1385.3510 -1447.5382 -383.3118 -16.8450 9.6105 -21.3455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -844.9036426 1.777E-9 3.645E-6 9.0693066,-0.1136303,-8.9556763,2.7361322,-3.9569454,0.8591042 C01 [X(C17H20N2O1)] -1.8324584 0.0519321 -2.1471518 0.000001046 -0.000000269 -0.000004364 -0.000001093 -0.000008917 0.000006680 -0.000006027 0.000010318 0.000001729 0.000005782 0.000007057 -0.000007232 0.000003300 -0.000004142 0.000000297 -0.000004116 0.000001136 -0.000002416 -0.000002696 0.000001063 -0.000003351 -0.000002325 -0.000000196 -0.000003219 -0.000000422 0.000001806 -0.000002560 0.000012100 0.000002597 -0.000000850 0.000001187 0.000002544 -0.000004057 -0.000003326 -0.000000839 -0.000002865 0.000002722 -0.000000528 -0.000003272 0.000002540 -0.000002627 0.000005500 0.000000358 -0.000000532 -0.000000333 0.000001099 0.000004148 0.000007263 -0.000001195 -0.000004204 0.000002478 0.000001092 0.000002271 0.000006949 -0.000001651 0.000001734 0.000001940 0.000002737 -0.000005135 -0.000001421 -0.000001990 0.000000921 -0.000001582 -0.000001633 0.000000612 -0.000002144 -0.000002241 0.000000896 -0.000003485 0.000000235 0.000000547 -0.000002543 0.000001462 -0.000000408 -0.000001687 -0.000000201 0.000001043 -0.000004277 -0.000000093 -0.000000335 -0.000001022 0.000001252 0.000001601 -0.000004947 -0.000000786 0.000000022 -0.000001774 0.000000868 0.000000466 -0.000005621 0.000000372 0.000000555 -0.000001436 0.000000195 0.000000796 -0.000003812 -0.000001932 0.000000362 0.000001359 0.000002305 -0.000001914 0.000002629 -0.000000992 -0.000002081 0.000002183 0.000001490 -0.000002771 0.000004065 -0.000004182 0.000000882 0.000008419 -0.000004080 0.000000412 0.000009865 -0.000003066 0.000001287 0.000009203 0.000001906 -0.000010175 -0.000000287 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0029,-.9314,2.1438;.4379,-.925,-.0725;-1.1615,-.5304,1.588;1.8108,-.9212,-.631;2.5714,.3303,-.1617;1.6435,-.8419,-2.1603;2.5189,-2.2372,-.2752;3.927,.2976,.1779;1.9086,1.5651,-.125;.1508,-.8017,1.2453;4.6003,1.4641,.5497;2.5761,2.7294,.2467;3.9294,2.6843,.5874;-2.2744,-.4146,.7084;-2.3053,.5668,-.2869;-3.374,-1.2635,.8624;-4.5159,-.1731,-.9908;-3.4072,.6689,-1.1335;-4.4811,-1.1336,.0277;-5.7244,-.0276,-1.8805;1.0933,-1.7123,-2.5292;1.1046,.0647,-2.4474;2.6255,-.8239,-2.6355;1.887,-3.0743,-.579;2.71,-2.3141,.7949;3.4674,-2.3221,-.809;-.3062,-.7517,-.7326;4.4746,-.6357,.1627;.8566,1.6156,-.3822;5.6511,1.4126,.8136;2.0395,3.6716,.2718;4.4514,3.5886,.8795;-1.4726,1.2526,-.3943;-3.3566,-2.0243,1.6352;-3.4093,1.429,-1.9078;-5.3266,-1.8005,.1618;-5.4518,.3771,-2.858;-6.4549,.6561,-1.434;-6.225,-.9872,-2.0305;-1.3725,-.7871,2.5439; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization dymron CONF7 water EM64L-G16RevC.01 114 C1[X(C17H20N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0029,-.9314,2.1438;.4379,-.925,-.0725;-1.1615,-.5304,1.588;1.8108,-.9212,-.631;2.5714,.3303,-.1617;1.6435,-.8419,-2.1603;2.5189,-2.2372,-.2752;3.927,.2976,.1779;1.9086,1.5651,-.125;.1508,-.8017,1.2453;4.6003,1.4641,.5497;2.5761,2.7294,.2467;3.9294,2.6843,.5874;-2.2744,-.4146,.7084;-2.3053,.5668,-.2869;-3.374,-1.2635,.8624;-4.5159,-.1731,-.9908;-3.4072,.6689,-1.1335;-4.4811,-1.1336,.0277;-5.7244,-.0276,-1.8805;1.0933,-1.7123,-2.5292;1.1046,.0647,-2.4474;2.6255,-.8239,-2.6355;1.887,-3.0743,-.579;2.71,-2.3141,.7949;3.4674,-2.3221,-.809;-.3062,-.7517,-.7326;4.4746,-.6357,.1627;.8566,1.6156,-.3822;5.6511,1.4126,.8136;2.0395,3.6716,.2718;4.4514,3.5886,.8795;-1.4726,1.2526,-.3943;-3.3566,-2.0243,1.6352;-3.4093,1.429,-1.9078;-5.3266,-1.8005,.1618;-5.4518,.3771,-2.858;-6.4549,.6561,-1.434;-6.225,-.9872,-2.0305;-1.3725,-.7871,2.5439; Optimization dymron CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/water/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 4 10 27 10 14 40 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 13 30 13 31 32 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.2451 1.4821 1.3544 1.0097 1.3832 1.4232 1.0121 1.5379 1.5405 1.5361 1.3979 1.4018 1.0938 1.093 1.0912 1.092 1.0898 1.0917 1.3973 1.0822 1.3926 1.0841 1.3931 1.0846 1.3962 1.0846 1.0842 1.3982 1.3977 1.3933 1.084 1.3926 1.0846 1.3995 1.4004 1.5077 1.085 1.0851 1.0924 1.0957 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 10 10 10 14 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 27 27 14 40 40 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 13 30 30 13 31 31 12 32 32 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 124.2455 115.8455 117.6608 127.2107 112.458 116.1923 110.1928 105.8743 109.7288 108.3446 113.4877 108.9126 122.318 119.4053 118.2162 110.3927 110.9202 109.6006 108.8729 108.5944 108.4023 109.0007 111.6348 110.7276 108.6964 107.8816 108.8048 120.8223 120.4983 118.6786 121.1156 119.5786 119.304 123.2037 119.4069 117.3867 120.4246 119.4718 120.1031 120.1799 119.6906 120.1294 119.2404 120.3939 120.3656 120.9539 119.8466 119.1691 120.0947 119.8421 120.062 120.1814 119.4663 120.3522 117.8478 121.1143 121.0184 121.3669 119.1078 119.5174 121.3123 119.2078 119.4739 111.334 110.7385 111.3112 107.4492 108.4684 107.368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 27 27 27 4 4 27 27 14 14 40 40 10 10 40 40 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 16 16 3 3 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 10 10 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 15 16 15 16 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 -53.5994 -170.5502 72.0645 108.9122 -8.0387 -125.4239 -14.3949 166.2072 -176.6156 3.9865 -176.7376 2.684 -20.7342 158.6875 -61.229 120.7939 143.5328 -34.4443 141.6667 -41.213 -102.9294 74.1909 18.163 -164.7167 -61.0677 59.7003 179.3621 -179.256 -58.4881 61.1737 56.8636 177.6316 -62.7067 52.3986 -67.6872 170.9224 176.1557 56.0699 -65.3205 -63.0714 176.8428 55.4524 177.4439 -2.8837 0.2909 179.9633 -177.6097 2.8838 -0.3714 -179.878 -0.0503 179.7016 -179.7286 0.0233 0.2103 -179.7049 179.7181 -0.1971 -0.1181 179.7715 -179.8685 0.0211 0.0391 -179.8505 179.9539 0.0643 -179.6393 -0.0422 -1.6487 177.9484 178.3432 -1.7775 0.3299 -179.7908 1.7371 -179.2961 -177.8591 1.1077 0.9494 -179.9506 -178.9289 0.1712 -0.4647 -179.4273 177.9451 -1.0176 -0.8787 -179.9764 -179.29 1.6123 28.6645 -90.8145 149.8233 -152.9762 87.5447 -31.8174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00197 0.00222 0.00380 0.00415 0.00451 0.00513 0.01020 0.01396 0.01563 0.01604 0.01733 0.01752 0.01792 0.01848 0.02011 0.02213 0.02264 0.02346 0.02437 0.02511 0.02540 0.02609 0.02638 0.02830 0.02843 0.02925 0.03298 0.04485 0.04537 0.04558 0.04676 0.05051 0.05549 0.05756 0.06218 0.06359 0.07734 0.10754 0.11316 0.11523 0.11589 0.11922 0.11932 0.12004 0.12041 0.12132 0.12250 0.12345 0.12694 0.12720 0.13000 0.13670 0.14248 0.14411 0.14707 0.14900 0.15345 0.17926 0.17961 0.18614 0.18807 0.19119 0.19186 0.19328 0.19363 0.19506 0.20501 0.20865 0.22253 0.25179 0.25594 0.27482 0.28032 0.28386 0.29511 0.31041 0.31498 0.32783 0.33078 0.33313 0.33526 0.33592 0.33679 0.33942 0.34161 0.34265 0.34655 0.34743 0.35289 0.35354 0.35463 0.35579 0.35586 0.35681 0.35736 0.36169 0.36830 0.37853 0.40670 0.40833 0.42022 0.42502 0.45450 0.45706 0.45930 0.46046 0.46132 0.46251 0.47374 0.49927 0.50118 0.53734 0.70401 Angle between quadratic step and forces= 74.65 degrees. 1 2 0.00077017 0.00000032 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.35287 2.80081 2.55947 1.90807 2.61391 2.68941 1.91255 2.90618 2.91109 2.90284 2.64169 2.64908 2.06703 2.06554 2.06205 2.06349 2.05934 2.06300 2.64043 2.04501 2.63170 2.04871 2.63255 2.04957 2.63853 2.04956 2.04892 2.64217 2.64132 2.63294 2.04851 2.63157 2.04954 2.64471 2.64632 2.84914 2.05040 2.05060 2.06442 2.07051 2.06486 2.16849 2.02189 2.05357 2.22025 1.96276 2.02794 1.92323 1.84786 1.91513 1.89097 1.98073 1.90088 2.13485 2.08402 2.06326 1.92672 1.93592 1.91289 1.90019 1.89533 1.89198 1.90242 1.94840 1.93256 1.89711 1.88289 1.89900 2.10875 2.10309 2.07133 2.11387 2.08704 2.08225 2.15031 2.08404 2.04878 2.10181 2.08518 2.09619 2.09754 2.08900 2.09665 2.08114 2.10127 2.10078 2.11104 2.09172 2.07989 2.09605 2.09164 2.09548 2.09756 2.08508 2.10054 2.05683 2.11384 2.11217 2.11825 2.07882 2.08597 2.11730 2.08057 2.08521 1.94314 1.93275 1.94275 1.87534 1.89313 1.87393 -0.93549 -2.97666 1.25776 1.90088 -0.14030 -2.18906 -0.25124 2.90086 -3.08252 0.06958 -3.08465 0.04685 -0.36188 2.76962 -1.06865 2.10825 2.50512 -0.60117 2.47255 -0.71930 -1.79646 1.29488 0.31700 -2.87485 -1.06583 1.04197 3.13046 -3.12861 -1.02081 1.06768 0.99246 3.10026 -1.09444 0.91453 -1.18136 2.98316 3.07450 0.97860 -1.14006 -1.10080 3.08649 0.96783 3.09698 -0.05033 0.00508 3.14095 -3.09987 0.05033 -0.00648 -3.13946 -0.00088 3.13638 -3.13686 0.00041 0.00367 -3.13644 3.13667 -0.00344 -0.00206 3.13760 -3.13930 0.00037 0.00068 -3.13898 3.14079 0.00112 -3.13530 -0.00074 -0.02878 3.10578 3.11268 -0.03102 0.00576 -3.13794 0.03032 -3.12931 -3.10423 0.01933 0.01657 -3.14073 -3.12290 0.00299 -0.00811 -3.13160 3.10573 -0.01776 -0.01534 -3.14118 -3.12920 0.02814 0.50029 -1.58501 2.61491 -2.66994 1.52794 -0.55532 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00009 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 -0.00015 -0.00015 -0.00006 0.00001 -0.00004 0.00006 0.00002 -0.00000 0.00007 -0.00007 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00000 -0.00001 -0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00003 0.00004 -0.00006 0.00037 0.00032 0.00033 0.00020 0.00015 0.00016 -0.00031 -0.00029 -0.00014 -0.00011 0.00004 0.00002 -0.00075 -0.00077 0.00044 0.00053 0.00125 0.00134 -0.00086 -0.00075 -0.00084 -0.00073 -0.00078 -0.00067 0.00007 0.00007 0.00008 0.00009 0.00010 0.00011 0.00003 0.00003 0.00005 0.00025 0.00026 0.00025 0.00016 0.00018 0.00017 0.00026 0.00027 0.00026 0.00010 0.00009 -0.00001 -0.00002 -0.00011 -0.00010 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00008 0.00001 -0.00001 -0.00008 -0.00006 -0.00009 0.00003 -0.00001 0.00000 0.00003 0.00008 0.00010 -0.00003 -0.00004 -0.00000 -0.00001 -0.00001 -0.00003 -0.00010 -0.00012 0.00003 0.00003 0.00011 0.00012 -0.00161 -0.00164 -0.00154 -0.00170 -0.00173 -0.00163 -0.00002 0.00005 -0.00003 0.00000 0.00009 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 -0.00015 -0.00015 -0.00006 0.00001 -0.00004 0.00006 0.00002 -0.00000 0.00007 -0.00007 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00005 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00000 -0.00001 -0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00003 0.00004 -0.00006 0.00037 0.00032 0.00033 0.00020 0.00015 0.00016 -0.00031 -0.00029 -0.00014 -0.00011 0.00004 0.00002 -0.00075 -0.00077 0.00044 0.00053 0.00125 0.00134 -0.00086 -0.00075 -0.00084 -0.00073 -0.00078 -0.00067 0.00007 0.00007 0.00008 0.00009 0.00010 0.00011 0.00003 0.00003 0.00005 0.00025 0.00026 0.00025 0.00016 0.00018 0.00017 0.00026 0.00027 0.00026 0.00010 0.00009 -0.00001 -0.00002 -0.00011 -0.00010 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00008 0.00001 -0.00001 -0.00008 -0.00006 -0.00009 0.00003 -0.00001 0.00000 0.00003 0.00008 0.00010 -0.00003 -0.00004 -0.00000 -0.00001 -0.00001 -0.00003 -0.00010 -0.00012 0.00003 0.00003 0.00011 0.00012 -0.00161 -0.00164 -0.00154 -0.00170 -0.00173 -0.00163 2.35285 2.80086 2.55944 1.90807 2.61401 2.68938 1.91256 2.90617 2.91109 2.90282 2.64167 2.64910 2.06703 2.06554 2.06205 2.06349 2.05934 2.06301 2.64044 2.04501 2.63168 2.04872 2.63255 2.04957 2.63854 2.04956 2.04892 2.64217 2.64134 2.63296 2.04850 2.63155 2.04955 2.64470 2.64632 2.84913 2.05040 2.05061 2.06440 2.07053 2.06487 2.16846 2.02186 2.05358 2.22028 1.96261 2.02779 1.92317 1.84787 1.91509 1.89103 1.98076 1.90088 2.13492 2.08394 2.06327 1.92671 1.93595 1.91289 1.90018 1.89532 1.89197 1.90242 1.94840 1.93255 1.89710 1.88290 1.89901 2.10874 2.10310 2.07133 2.11387 2.08703 2.08225 2.15031 2.08400 2.04883 2.10181 2.08517 2.09620 2.09753 2.08901 2.09665 2.08114 2.10127 2.10077 2.11111 2.09168 2.07987 2.09605 2.09168 2.09544 2.09758 2.08508 2.10053 2.05681 2.11391 2.11212 2.11827 2.07881 2.08597 2.11731 2.08056 2.08521 1.94318 1.93272 1.94275 1.87537 1.89317 1.87386 -0.93512 -2.97635 1.25809 1.90107 -0.14015 -2.18890 -0.25155 2.90058 -3.08266 0.06947 -3.08461 0.04686 -0.36263 2.76885 -1.06821 2.10878 2.50637 -0.59982 2.47169 -0.72005 -1.79730 1.29415 0.31622 -2.87552 -1.06577 1.04204 3.13054 -3.12851 -1.02071 1.06779 0.99249 3.10029 -1.09439 0.91478 -1.18110 2.98341 3.07466 0.97878 -1.13989 -1.10055 3.08676 0.96809 3.09708 -0.05024 0.00507 3.14093 -3.09998 0.05023 -0.00648 -3.13946 -0.00087 3.13638 -3.13684 0.00042 0.00368 -3.13645 3.13667 -0.00345 -0.00206 3.13760 -3.13929 0.00037 0.00067 -3.13899 3.14079 0.00113 -3.13522 -0.00073 -0.02879 3.10570 3.11262 -0.03112 0.00578 -3.13795 0.03032 -3.12928 -3.10415 0.01943 0.01654 -3.14077 -3.12290 0.00298 -0.00812 -3.13163 3.10563 -0.01788 -0.01531 -3.14115 -3.12909 0.02826 0.49868 -1.58666 2.61337 -2.67164 1.52621 -0.55695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003777 0.000770 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.679442e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 580 A 560 A 560 880 580 72 72 1498.1543191044 40 40 40 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 -0.0408734484 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.287276 0.000000 2.270421 2.339078 0.000000 2.890044 1.482123 3.729793 0.000000 3.060635 2.476962 4.211498 1.537886 0.000000 4.352434 2.412221 4.691934 1.540483 2.495884 0.000000 3.139284 2.468490 4.464348 1.536119 2.570567 2.503347 0.000000 3.731685 3.705539 5.344821 2.572542 1.397923 3.461217 2.934775 0.000000 3.492862 2.892380 4.092756 2.539138 1.401834 3.163228 3.853838 2.402577 0.000000 1.245088 1.354411 1.383223 2.508069 3.019987 3.718565 3.159202 4.075221 3.251011 0.000000 4.606594 4.839452 6.185055 3.855511 2.430661 4.626499 4.325724 1.397254 2.776863 5.041402 0.000000 4.413101 4.245963 5.137611 3.831851 2.433571 4.406514 4.994253 2.782729 1.392633 4.398632 2.406339 0.000000 4.905163 5.064894 6.103563 4.355790 2.818983 5.020879 5.191812 2.421660 2.417430 5.182982 1.393088 1.396249 0.000000 3.615021 2.868263 1.423177 4.328900 4.979271 4.874538 5.221583 6.264642 4.702192 2.513905 7.128539 5.798698 6.935777 0.000000 4.370092 3.129956 2.455052 4.390315 4.883960 4.591963 5.579910 6.255383 4.333484 3.202058 7.013716 5.365543 6.642233 1.398176 0.000000 4.572783 3.939533 2.441116 5.406499 6.239956 5.872794 6.080244 7.497394 6.073038 3.575551 8.433745 7.192114 8.306719 1.397725 2.411121 0.000000 6.392085 5.094040 4.246104 6.380988 7.153353 6.304997 7.366253 8.536422 6.711549 5.212858 9.389326 7.762241 9.054218 2.823128 2.435132 2.434591 0.000000 5.722853 4.295452 3.726592 5.478001 6.066450 5.370792 6.655861 7.459747 5.484277 4.525579 8.221039 6.476879 7.800547 2.418637 1.393293 2.778312 1.399519 0.000000 5.881652 4.924499 3.717231 6.329897 7.205308 6.510209 7.092989 8.530381 6.937872 4.800796 9.460069 8.048269 9.253460 2.418670 2.779339 1.392566 1.400371 2.398057 0.000000 7.891077 6.484456 5.753479 7.690206 8.479485 7.417970 8.683973 9.873805 7.992509 6.699861 10.711230 9.001308 10.326669 4.330671 3.818777 3.817753 1.507698 2.532297 2.531836 0.000000 4.738669 2.661652 4.840656 2.178035 3.458632 1.093823 2.718117 4.404298 4.145604 3.995536 5.645198 5.443630 6.089905 4.848399 4.666075 5.626842 6.016585 5.279414 6.160092 7.052645 0.000000 4.699145 2.657776 4.666189 2.184098 2.728826 1.093038 3.466615 3.861692 2.879423 3.911073 4.812619 4.064994 4.904275 4.648202 4.067730 5.725100 5.811028 4.737816 6.225893 6.853037 1.778949 0.000000 5.048462 3.371176 5.680329 2.166004 2.730436 1.091189 2.753138 3.296535 3.538967 4.602823 4.390978 4.575596 4.939153 5.946305 5.635857 6.958731 7.357267 6.393601 7.595620 8.421716 1.774350 1.771574 0.000000 3.575969 2.641215 4.523400 2.155055 3.497738 2.746552 1.091953 4.012968 4.661583 3.392252 5.406732 5.902516 6.220439 5.103799 5.560456 5.747674 7.041645 6.507516 6.684926 8.301225 2.507625 3.735853 3.136712 0.000000 2.577886 2.800768 4.335824 2.186685 2.815535 3.469568 1.089753 2.946590 4.066460 3.006585 4.231748 5.074945 5.149202 5.334740 5.884124 6.174458 7.745099 7.073657 7.327657 9.139184 3.745024 4.329946 3.741066 1.772799 0.000000 4.089899 3.416455 5.512091 2.176811 2.873617 2.709946 1.091695 2.836929 4.243609 4.187112 4.179126 5.237096 5.218083 6.237729 6.476297 7.121791 8.269527 7.504085 8.080348 9.534251 2.994508 3.736880 2.507885 1.765281 1.773790 0.000000 3.165473 1.009708 2.483058 2.126263 3.126853 2.418180 3.224506 4.455357 3.262169 2.030684 5.534264 4.624350 5.611508 2.462455 2.435814 3.495371 4.257111 3.434318 4.260719 5.585547 2.471664 2.365840 3.495942 3.198239 3.724519 4.088095 0.000000 4.008123 4.053852 5.814531 2.794111 2.158893 3.667950 2.565358 1.082175 3.392736 4.460369 2.138854 3.864644 3.391242 6.774615 6.900352 7.904753 9.076016 8.093475 8.970572 10.419383 4.454008 4.319736 3.359224 3.632115 2.516032 2.191499 4.865313 0.000000 3.590224 2.593414 3.543989 2.721748 2.154264 3.133643 4.197451 3.387964 1.084133 2.998421 3.860942 2.143058 3.394745 3.887709 3.332635 5.266584 5.695077 4.431759 6.018089 6.946529 3.967423 2.594538 3.762694 4.805808 4.501442 4.743859 2.660621 4.295947 0.000000 5.372991 5.781556 7.126462 4.720284 3.406916 5.476097 4.931207 2.149378 3.861401 5.944940 1.084585 3.392753 2.152359 8.134023 8.076489 9.413639 10.446908 9.294937 10.476729 11.778496 6.458537 5.755149 5.104187 6.019947 4.747459 4.620587 6.524124 2.450202 4.945497 0.000000 5.076091 4.879752 5.443842 4.686281 3.410967 5.142270 5.953367 3.867264 2.147561 4.952301 3.392420 1.084581 2.155479 5.957921 5.369196 7.349158 7.703799 6.376255 8.103518 8.865274 6.142228 4.612746 5.385693 6.801048 6.045780 6.255558 5.106484 4.949217 2.460471 4.294210 0.000000 5.824210 6.114517 6.998126 5.439957 3.903217 6.062530 6.245625 3.405628 3.401468 6.156642 2.155147 2.157696 1.084239 7.828905 7.492990 9.207701 9.902628 8.621759 10.139788 11.146378 7.141161 5.889637 5.929599 7.286838 6.154794 6.225479 6.638704 4.284788 4.290404 2.485634 2.488760 0.000000 4.164204 2.914712 2.684271 3.944919 4.154311 4.149099 5.303294 5.513200 3.406252 3.089375 6.149512 4.357044 5.674091 2.153698 1.084024 3.394950 3.413215 2.151642 3.863032 4.682413 4.464520 3.502531 5.111714 5.481183 5.624017 6.111817 2.343473 6.264601 2.357369 7.227129 4.316234 6.494161 0.000000 4.523155 4.303898 2.655633 5.749333 6.626781 6.387843 6.182003 7.782423 6.610901 3.734820 8.755571 7.728042 8.738167 2.149730 3.393227 1.084571 3.415655 3.862849 2.154512 4.685441 6.102543 6.397933 7.447578 5.788032 6.131406 7.254684 4.065842 8.088558 5.922015 9.676045 7.963657 9.645822 4.290289 0.000000 6.438561 4.869340 4.594767 5.865439 6.326452 5.545326 7.158891 7.710479 5.610397 5.252874 8.378217 6.492892 7.852256 3.395789 2.142277 3.863281 2.152264 1.085027 3.385519 2.735315 5.525131 4.746269 6.482609 7.077887 7.665556 7.909932 3.970550 8.408652 4.534324 9.460243 6.282400 8.615343 2.464222 4.947814 0.000000 6.689276 5.835299 4.581974 7.234896 8.186706 7.408901 7.869769 9.488442 7.984745 5.672151 10.457091 9.109270 10.294054 3.396360 3.864421 2.142788 2.152651 3.385210 1.085132 2.733566 6.961561 7.186497 8.486126 7.362568 8.077806 8.862749 5.206116 9.870128 7.084995 11.456744 9.176810 11.187799 4.948073 2.470164 4.288190 0.000000 8.270089 6.644049 6.244705 7.706584 8.464266 7.232966 8.777130 9.858278 7.940789 7.043892 10.669578 8.923002 10.256765 4.841688 4.067806 4.566177 2.159864 2.690649 3.398740 1.092444 6.878408 6.576656 8.169202 8.424073 9.338168 9.541319 5.680538 10.425168 6.889106 11.739983 8.761762 11.061539 4.761322 5.508632 2.486229 3.725083 0.000000 8.422592 7.201688 6.209609 8.453096 9.121286 8.267684 9.499641 10.512391 8.513925 7.275936 11.260790 9.417082 10.771841 4.817968 4.306151 4.295337 2.154891 3.062517 3.038946 1.095669 7.986492 7.649959 9.278383 9.177960 9.888634 10.378459 6.346634 11.120778 7.448805 12.336032 9.173671 11.528206 5.124414 5.118947 3.177661 3.139177 1.764019 0.000000 8.346894 6.944896 6.240189 8.157015 9.088650 7.870828 9.005501 10.468529 8.734943 7.170493 11.395303 9.821254 11.110544 4.841116 4.562773 4.070986 2.159759 3.389268 2.701583 1.092678 7.370984 7.416337 8.872658 8.501034 9.464515 9.859817 6.063941 10.927675 7.722690 12.445394 9.762433 11.974624 5.502578 4.768664 3.712273 2.504903 1.773036 1.763290 0.000000 2.413252 3.184760 1.012078 4.497969 4.911564 5.588261 5.019336 5.904219 4.839575 2.001791 6.687287 5.764961 6.632488 2.078761 3.273686 2.657148 4.769904 4.447830 4.014303 6.252277 5.715990 5.636910 6.543156 5.060512 4.696581 6.084714 3.445862 6.315261 4.393696 7.560675 6.056780 7.472364 3.578251 2.508581 5.373769 4.726077 6.868508 6.613373 6.671670 0.000000 C17H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.087,-1.5822,-1.6862;-.3138,-.8795,.3485;1.0384,-.7942,-1.5582;-1.6105,-.8739,1.0664;-2.5902,.0963,.3852;-1.307,-.3431,2.4803;-2.1477,-2.3087,1.1778;-3.9529,-.187,.2543;-2.1242,1.3367,-.0724;-.1792,-1.105,-.9802;-4.8246,.74,-.3229;-2.9899,2.2623,-.6497;-4.3485,1.9674,-.7785;2.203,-.3059,-.9019;2.1862,.9154,-.2214;3.3956,-1.0317,-.9695;4.5404,.6651,.3487;3.3388,1.3801,.4086;4.548,-.5433,-.359;5.7956,1.1956,.9936;-.6006,-1.0033,2.9918;-.8825,.6631,2.4367;-2.2294,-.303,3.062;-1.3722,-2.9463,1.607;-2.4297,-2.7088,.2041;-3.016,-2.3459,1.8384;.4578,-.4411,.8301;-4.3522,-1.1334,.5946;-1.0711,1.5786,.0164;-5.877,.4955,-.4179;-2.6036,3.2132,-1.0002;-5.0247,2.6848,-1.2297;1.2759,1.5033,-.1906;3.4149,-1.978,-1.499;3.3046,2.3244,.9418;5.4654,-1.1194,-.422;5.5638,1.8282,1.8536;6.3695,1.8026,.2846;6.445,.3825,1.3271;1.19,-1.287,-2.4291; 0.6975266 0.1716011 0.1646001 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= 560 RedAO= T EigKep= 1.15D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.38D-07 NBFU= 559 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.903642564363 -844.903642564 1 8.410743943615e+02 -4.960897828520e+03 1.776794745128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12404 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 800000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 2.79D+02 7.34D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 3.66D+01 7.00D-01. 120 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 2.07D-01 3.44D-02. 120 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 7.36D-04 2.18D-03. 120 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 1.30D-06 7.38D-05. 106 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 1.83D-09 2.49D-06. 37 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 2.48D-12 1.03D-07. 3 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 3.07D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 746 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.702 9.310 311.301 30.147 7.644 262.257 385.221 8.789 326.644 32.658 8.999 270.305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29502.300S 2023-05-26T20:55:01.000 -19.09358 -14.34139 -14.33428 -10.30730 -10.22982 -10.22005 -10.18439 -10.18394 -10.17796 -10.17765 -10.17501 -10.17489 -10.17369 -10.17346 -10.17192 -10.17178 -10.17135 -10.15987 -10.15968 -10.15281 -1.05629 -0.94700 -0.92366 -0.85999 -0.85532 -0.79544 -0.76943 -0.75304 -0.74750 -0.73575 -0.69126 -0.68840 -0.63807 -0.61855 -0.61141 -0.60328 -0.59459 -0.56371 -0.55163 -0.53285 -0.51386 -0.47939 -0.47284 -0.46570 -0.46156 -0.44688 -0.44560 -0.44222 -0.43390 -0.42645 -0.42492 -0.41952 -0.41748 -0.40015 -0.38851 -0.38338 -0.37814 -0.37341 -0.36858 -0.36456 -0.35904 -0.35207 -0.34578 -0.33710 -0.33466 -0.29686 -0.28500 -0.27096 -0.26230 -0.25811 -0.25013 -0.22986 -0.02278 -0.02112 -0.01567 -0.01455 0.00320 0.01465 0.01811 0.02207 0.02745 0.03497 0.03687 0.04067 0.04214 0.04405 0.05155 0.05344 0.05749 0.05881 0.06388 0.06398 0.07103 0.07656 0.07800 0.08123 0.09004 0.09015 0.09320 0.09639 0.10111 0.10177 0.11046 0.11778 0.12063 0.12312 0.12447 0.12749 0.12875 0.13163 0.13664 0.14006 0.14197 0.14409 0.14939 0.15396 0.15672 0.16125 0.16347 0.16426 0.16931 0.17284 0.17808 0.17873 0.18225 0.18526 0.18849 0.19124 0.19441 0.19676 0.19799 0.20111 0.20521 0.20784 0.21066 0.21246 0.21513 0.21718 0.22294 0.22349 0.22512 0.22842 0.22938 0.23123 0.23212 0.23543 0.23917 0.24056 0.24309 0.24764 0.25124 0.25547 0.25841 0.26173 0.26435 0.26534 0.26870 0.27266 0.27505 0.27671 0.27964 0.28404 0.28895 0.29035 0.29372 0.29628 0.30081 0.30424 0.31249 0.31666 0.32029 0.32044 0.32700 0.32979 0.33538 0.33725 0.34275 0.35070 0.35428 0.35797 0.36177 0.36985 0.37174 0.37912 0.38176 0.38333 0.39198 0.39720 0.40054 0.42470 0.42790 0.44089 0.44853 0.46006 0.46349 0.47244 0.47497 0.48317 0.50535 0.50872 0.51118 0.51847 0.52816 0.53008 0.54062 0.54286 0.54570 0.55538 0.55897 0.56628 0.57025 0.57336 0.57956 0.58099 0.58728 0.59217 0.60292 0.60427 0.61270 0.62468 0.62771 0.63142 0.64020 0.64439 0.64701 0.65220 0.65825 0.66507 0.67229 0.67536 0.67657 0.68602 0.69249 0.69661 0.69792 0.70661 0.70962 0.71385 0.71895 0.71956 0.72353 0.72669 0.72814 0.73317 0.74374 0.74825 0.75223 0.75851 0.76683 0.77082 0.77752 0.77932 0.78659 0.79647 0.79949 0.81208 0.82404 0.83095 0.84462 0.84736 0.84854 0.86082 0.86529 0.87170 0.87594 0.88447 0.88897 0.89598 0.90505 0.91308 0.92502 0.93024 0.93235 0.94525 0.95384 0.96099 0.96622 0.98941 0.99077 0.99859 1.00391 1.00984 1.02556 1.03488 1.04016 1.04680 1.05396 1.05801 1.06300 1.07099 1.08197 1.10031 1.10224 1.10997 1.11435 1.13203 1.14153 1.15712 1.18053 1.18678 1.21716 1.22406 1.25091 1.25239 1.26278 1.27967 1.29363 1.30338 1.32234 1.33508 1.34486 1.35814 1.36944 1.37432 1.38947 1.42764 1.44339 1.45921 1.46287 1.47621 1.49347 1.49457 1.50105 1.50588 1.51166 1.51738 1.52947 1.53251 1.53598 1.54801 1.55316 1.55535 1.56176 1.57000 1.57626 1.58311 1.58877 1.59034 1.59907 1.60710 1.62189 1.63017 1.63441 1.64642 1.65428 1.66418 1.67505 1.67743 1.68638 1.69135 1.70096 1.70860 1.72052 1.72945 1.74152 1.75254 1.75731 1.76308 1.76716 1.77395 1.79628 1.80017 1.80544 1.81370 1.81648 1.81883 1.83097 1.83678 1.84885 1.85325 1.87076 1.89715 1.90880 1.91813 1.92670 1.93805 1.93908 1.95033 1.95691 1.95968 1.96370 1.96832 1.96957 1.98029 1.98376 1.98748 1.99364 2.01433 2.02922 2.03775 2.04562 2.04800 2.07157 2.08973 2.09358 2.09997 2.13007 2.14287 2.15739 2.16878 2.17774 2.18147 2.19258 2.21423 2.21891 2.24580 2.27295 2.28852 2.30178 2.31897 2.33174 2.35328 2.36967 2.38566 2.40334 2.40771 2.42133 2.42687 2.43199 2.43868 2.45153 2.47056 2.47103 2.48067 2.50338 2.51395 2.53287 2.54941 2.55563 2.56399 2.56588 2.57569 2.58962 2.60183 2.61531 2.61762 2.62779 2.64734 2.65259 2.66544 2.67308 2.68118 2.69830 2.70355 2.70838 2.71174 2.71757 2.73281 2.73432 2.73751 2.74006 2.75956 2.77108 2.77983 2.78263 2.78662 2.80345 2.81646 2.82521 2.82987 2.83586 2.84911 2.85188 2.87012 2.87811 2.88639 2.89584 2.90267 2.90796 2.92861 2.93378 2.94276 2.94588 2.95498 2.96814 2.97282 2.98727 3.00368 3.00856 3.02443 3.05028 3.09171 3.09814 3.11448 3.13348 3.16455 3.19674 3.21475 3.21666 3.22721 3.29770 3.30323 3.33710 3.35699 3.38826 3.39805 3.41082 3.41835 3.43854 3.49578 3.52266 3.53520 3.56256 3.56988 3.61118 3.62922 3.64882 3.67418 3.71781 3.80673 3.81453 3.81516 3.83729 3.84725 3.85880 3.89625 3.91874 3.98513 3.99937 4.01792 4.03204 4.05424 4.08682 4.15622 4.16781 4.17785 4.19616 4.27643 4.33859 4.41205 4.73094 4.84432 4.85483 4.86802 4.90988 5.13446 5.18777 5.30495 5.82384 23.61008 23.62364 23.78680 23.88064 23.92606 23.96342 23.97410 23.97703 23.98211 23.99440 24.00304 24.06319 24.08803 24.10346 24.10551 24.18668 24.19953 35.61296 35.66662 50.03696 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.531827 -0.116085 -0.301119 0.278082 0.725907 -0.655647 -0.612799 -0.489120 -0.097271 0.182875 -0.327524 -0.578843 -0.122446 -0.040308 0.446314 -0.083493 0.863962 -0.956931 -0.723786 -0.578391 0.170809 0.179434 0.173425 0.166689 0.175388 0.158339 0.326478 0.158876 0.184952 0.161911 0.160273 0.161574 0.194911 0.164994 0.158528 0.161082 0.159079 0.182755 0.158935 0.360017 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.531827 0.210393 0.058898 0.278082 0.725907 -0.131979 -0.112383 -0.330243 0.087681 0.182875 -0.165613 -0.418571 0.039127 -0.040308 0.641225 0.081501 0.863962 -0.798403 -0.562704 -0.077621 -0.00000 2.00693362e+00 8.71420349e-01 1.78429454e+00 3.82701732e+02 9.31035098e+00 3.11301486e+02 3.01472275e+01 7.64379149e+00 2.62257265e+02 -7.2742 -0.0006 -0.0004 0.0005 3.2278 11.4500 26.8156 31.4578 41.1534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7580 31.3621 41.0422 41.2425 60.5666 74.0354 90.9624 132.5339 151.2245 183.5579 229.7029 273.9723 283.8874 297.9723 319.9057 332.2137 344.3354 357.8998 366.2133 401.9785 409.5414 415.0504 425.8617 439.1857 479.0218 488.0050 518.3492 555.8757 574.4700 598.1240 633.6607 647.9420 672.9517 713.7536 725.6132 754.8233 760.7364 781.7332 795.7087 836.2189 852.3551 861.4002 876.9128 919.7562 935.4076 947.3573 963.9802 968.7829 992.0903 998.0008 1012.8547 1013.8340 1015.2167 1036.4367 1038.7649 1048.6142 1059.0024 1078.5258 1106.5228 1125.7896 1143.3268 1178.6272 1182.4902 1206.3532 1209.5987 1215.4065 1230.4113 1254.4531 1264.8439 1314.3202 1323.2150 1325.4638 1340.8338 1357.9902 1398.0419 1406.5990 1415.0885 1416.7874 1457.2203 1468.9343 1471.9932 1477.4081 1480.6713 1483.9237 1490.8377 1497.1812 1523.9234 1539.9822 1551.5100 1608.5182 1617.1936 1625.0570 1637.8610 1649.5561 3020.9088 3029.2914 3045.7623 3076.1582 3097.8550 3103.8171 3109.6166 3117.9023 3130.0989 3163.5449 3163.7910 3166.2256 3171.7838 3180.8131 3182.3356 3188.4431 3198.0915 3202.3294 3586.2059 3599.1812 4.0141 4.3244 4.3262 1.0337 4.1349 4.1813 6.9079 3.8533 3.8241 3.8377 2.6677 2.6777 1.5188 2.1288 1.3384 3.2141 3.4047 2.6480 6.2546 2.8873 1.5347 2.7769 2.8651 2.6900 3.1802 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0.8993 1.4743 1.0239 2.2259 1.1999 1.5531 1.0138 0.9060 2.1368 0.9634 1.1002 1.9792 2.9583 2.2317 3.0339 5.0081 3.9345 3.7090 1.5983 1.5374 1.4205 1.4451 1.4550 2.4727 1.7523 2.4589 1.3499 1.3743 1.4345 1.8494 1.3886 1.4082 2.8425 3.3200 2.7289 9.1147 8.3694 6.5153 8.6426 9.1960 5.5955 5.5986 5.6627 6.1082 6.2381 6.2630 6.2834 6.3133 6.3648 6.4190 6.4063 6.4335 6.4573 6.5257 6.5236 6.5656 6.5770 6.6046 8.1582 8.2246 0.6659 0.4702 1.0840 0.7563 0.4510 0.8993 17.2073 3.0349 0.7685 4.0410 3.3669 5.7616 7.0483 0.6641 1.2777 5.1172 25.7347 5.2993 3.9789 10.4975 242.1826 10.4364 6.2476 65.8728 21.5583 55.0643 33.5875 74.8830 1.7376 11.9990 0.3998 8.0326 11.3322 109.1251 4.1060 1.0832 61.4612 55.9616 5.2507 50.2500 8.1987 0.3454 11.1961 6.0564 1.7492 7.7859 3.7449 1.5351 0.1789 0.0679 0.6312 0.3861 0.7503 5.7444 3.5647 23.8857 27.2676 3.1374 17.5753 10.9961 18.2958 0.7472 78.2474 1.2288 17.8884 36.5872 9.2968 72.0580 48.8637 195.5914 125.9230 245.2965 101.9241 0.4900 20.5077 0.5735 21.6110 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0029,-.9314,2.1438;.4379,-.925,-.0725;-1.1615,-.5304,1.588;1.8108,-.9212,-.631;2.5714,.3303,-.1617;1.6435,-.8419,-2.1603;2.5189,-2.2372,-.2752;3.927,.2976,.1779;1.9086,1.5651,-.125;.1508,-.8017,1.2453;4.6003,1.4641,.5497;2.5761,2.7294,.2467;3.9294,2.6843,.5874;-2.2744,-.4146,.7084;-2.3053,.5668,-.2869;-3.374,-1.2635,.8624;-4.5159,-.1731,-.9908;-3.4072,.6689,-1.1335;-4.4811,-1.1336,.0277;-5.7244,-.0276,-1.8805;1.0933,-1.7123,-2.5292;1.1046,.0647,-2.4474;2.6255,-.8239,-2.6355;1.887,-3.0743,-.579;2.71,-2.3141,.7949;3.4674,-2.3221,-.809;-.3062,-.7517,-.7326;4.4746,-.6357,.1627;.8566,1.6156,-.3822;5.6511,1.4126,.8136;2.0395,3.6716,.2718;4.4514,3.5886,.8795;-1.4726,1.2526,-.3943;-3.3566,-2.0243,1.6352;-3.4093,1.429,-1.9078;-5.3266,-1.8005,.1618;-5.4518,.3771,-2.858;-6.4549,.6561,-1.434;-6.225,-.9872,-2.0305;-1.3725,-.7871,2.5439; Gaussian 16 26-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H20N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0029,-.9314,2.1438;.4379,-.925,-.0725;-1.1615,-.5304,1.588;1.8108,-.9212,-.631;2.5714,.3303,-.1617;1.6435,-.8419,-2.1603;2.5189,-2.2372,-.2752;3.927,.2976,.1779;1.9086,1.5651,-.125;.1508,-.8017,1.2453;4.6003,1.4641,.5497;2.5761,2.7294,.2467;3.9294,2.6843,.5874;-2.2744,-.4146,.7084;-2.3053,.5668,-.2869;-3.374,-1.2635,.8624;-4.5159,-.1731,-.9908;-3.4072,.6689,-1.1335;-4.4811,-1.1336,.0277;-5.7244,-.0276,-1.8805;1.0933,-1.7123,-2.5292;1.1046,.0647,-2.4474;2.6255,-.8239,-2.6355;1.887,-3.0743,-.579;2.71,-2.3141,.7949;3.4674,-2.3221,-.809;-.3062,-.7517,-.7326;4.4746,-.6357,.1627;.8566,1.6156,-.3822;5.6511,1.4126,.8136;2.0395,3.6716,.2718;4.4514,3.5886,.8795;-1.4726,1.2526,-.3943;-3.3566,-2.0243,1.6352;-3.4093,1.429,-1.9078;-5.3266,-1.8005,.1618;-5.4518,.3771,-2.858;-6.4549,.6561,-1.434;-6.225,-.9872,-2.0305;-1.3725,-.7871,2.5439; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/wate #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 dymron CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 580 A 560 A 560 880 580 72 72 1498.1543191044 40 40 40 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 -0.0408734484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.287276 0.000000 2.270421 2.339078 0.000000 2.890044 1.482123 3.729793 0.000000 3.060635 2.476962 4.211498 1.537886 0.000000 4.352434 2.412221 4.691934 1.540483 2.495884 0.000000 3.139284 2.468490 4.464348 1.536119 2.570567 2.503347 0.000000 3.731685 3.705539 5.344821 2.572542 1.397923 3.461217 2.934775 0.000000 3.492862 2.892380 4.092756 2.539138 1.401834 3.163228 3.853838 2.402577 0.000000 1.245088 1.354411 1.383223 2.508069 3.019987 3.718565 3.159202 4.075221 3.251011 0.000000 4.606594 4.839452 6.185055 3.855511 2.430661 4.626499 4.325724 1.397254 2.776863 5.041402 0.000000 4.413101 4.245963 5.137611 3.831851 2.433571 4.406514 4.994253 2.782729 1.392633 4.398632 2.406339 0.000000 4.905163 5.064894 6.103563 4.355790 2.818983 5.020879 5.191812 2.421660 2.417430 5.182982 1.393088 1.396249 0.000000 3.615021 2.868263 1.423177 4.328900 4.979271 4.874538 5.221583 6.264642 4.702192 2.513905 7.128539 5.798698 6.935777 0.000000 4.370092 3.129956 2.455052 4.390315 4.883960 4.591963 5.579910 6.255383 4.333484 3.202058 7.013716 5.365543 6.642233 1.398176 0.000000 4.572783 3.939533 2.441116 5.406499 6.239956 5.872794 6.080244 7.497394 6.073038 3.575551 8.433745 7.192114 8.306719 1.397725 2.411121 0.000000 6.392085 5.094040 4.246104 6.380988 7.153353 6.304997 7.366253 8.536422 6.711549 5.212858 9.389326 7.762241 9.054218 2.823128 2.435132 2.434591 0.000000 5.722853 4.295452 3.726592 5.478001 6.066450 5.370792 6.655861 7.459747 5.484277 4.525579 8.221039 6.476879 7.800547 2.418637 1.393293 2.778312 1.399519 0.000000 5.881652 4.924499 3.717231 6.329897 7.205308 6.510209 7.092989 8.530381 6.937872 4.800796 9.460069 8.048269 9.253460 2.418670 2.779339 1.392566 1.400371 2.398057 0.000000 7.891077 6.484456 5.753479 7.690206 8.479485 7.417970 8.683973 9.873805 7.992509 6.699861 10.711230 9.001308 10.326669 4.330671 3.818777 3.817753 1.507698 2.532297 2.531836 0.000000 4.738669 2.661652 4.840656 2.178035 3.458632 1.093823 2.718117 4.404298 4.145604 3.995536 5.645198 5.443630 6.089905 4.848399 4.666075 5.626842 6.016585 5.279414 6.160092 7.052645 0.000000 4.699145 2.657776 4.666189 2.184098 2.728826 1.093038 3.466615 3.861692 2.879423 3.911073 4.812619 4.064994 4.904275 4.648202 4.067730 5.725100 5.811028 4.737816 6.225893 6.853037 1.778949 0.000000 5.048462 3.371176 5.680329 2.166004 2.730436 1.091189 2.753138 3.296535 3.538967 4.602823 4.390978 4.575596 4.939153 5.946305 5.635857 6.958731 7.357267 6.393601 7.595620 8.421716 1.774350 1.771574 0.000000 3.575969 2.641215 4.523400 2.155055 3.497738 2.746552 1.091953 4.012968 4.661583 3.392252 5.406732 5.902516 6.220439 5.103799 5.560456 5.747674 7.041645 6.507516 6.684926 8.301225 2.507625 3.735853 3.136712 0.000000 2.577886 2.800768 4.335824 2.186685 2.815535 3.469568 1.089753 2.946590 4.066460 3.006585 4.231748 5.074945 5.149202 5.334740 5.884124 6.174458 7.745099 7.073657 7.327657 9.139184 3.745024 4.329946 3.741066 1.772799 0.000000 4.089899 3.416455 5.512091 2.176811 2.873617 2.709946 1.091695 2.836929 4.243609 4.187112 4.179126 5.237096 5.218083 6.237729 6.476297 7.121791 8.269527 7.504085 8.080348 9.534251 2.994508 3.736880 2.507885 1.765281 1.773790 0.000000 3.165473 1.009708 2.483058 2.126263 3.126853 2.418180 3.224506 4.455357 3.262169 2.030684 5.534264 4.624350 5.611508 2.462455 2.435814 3.495371 4.257111 3.434318 4.260719 5.585547 2.471664 2.365840 3.495942 3.198239 3.724519 4.088095 0.000000 4.008123 4.053852 5.814531 2.794111 2.158893 3.667950 2.565358 1.082175 3.392736 4.460369 2.138854 3.864644 3.391242 6.774615 6.900352 7.904753 9.076016 8.093475 8.970572 10.419383 4.454008 4.319736 3.359224 3.632115 2.516032 2.191499 4.865313 0.000000 3.590224 2.593414 3.543989 2.721748 2.154264 3.133643 4.197451 3.387964 1.084133 2.998421 3.860942 2.143058 3.394745 3.887709 3.332635 5.266584 5.695077 4.431759 6.018089 6.946529 3.967423 2.594538 3.762694 4.805808 4.501442 4.743859 2.660621 4.295947 0.000000 5.372991 5.781556 7.126462 4.720284 3.406916 5.476097 4.931207 2.149378 3.861401 5.944940 1.084585 3.392753 2.152359 8.134023 8.076489 9.413639 10.446908 9.294937 10.476729 11.778496 6.458537 5.755149 5.104187 6.019947 4.747459 4.620587 6.524124 2.450202 4.945497 0.000000 5.076091 4.879752 5.443842 4.686281 3.410967 5.142270 5.953367 3.867264 2.147561 4.952301 3.392420 1.084581 2.155479 5.957921 5.369196 7.349158 7.703799 6.376255 8.103518 8.865274 6.142228 4.612746 5.385693 6.801048 6.045780 6.255558 5.106484 4.949217 2.460471 4.294210 0.000000 5.824210 6.114517 6.998126 5.439957 3.903217 6.062530 6.245625 3.405628 3.401468 6.156642 2.155147 2.157696 1.084239 7.828905 7.492990 9.207701 9.902628 8.621759 10.139788 11.146378 7.141161 5.889637 5.929599 7.286838 6.154794 6.225479 6.638704 4.284788 4.290404 2.485634 2.488760 0.000000 4.164204 2.914712 2.684271 3.944919 4.154311 4.149099 5.303294 5.513200 3.406252 3.089375 6.149512 4.357044 5.674091 2.153698 1.084024 3.394950 3.413215 2.151642 3.863032 4.682413 4.464520 3.502531 5.111714 5.481183 5.624017 6.111817 2.343473 6.264601 2.357369 7.227129 4.316234 6.494161 0.000000 4.523155 4.303898 2.655633 5.749333 6.626781 6.387843 6.182003 7.782423 6.610901 3.734820 8.755571 7.728042 8.738167 2.149730 3.393227 1.084571 3.415655 3.862849 2.154512 4.685441 6.102543 6.397933 7.447578 5.788032 6.131406 7.254684 4.065842 8.088558 5.922015 9.676045 7.963657 9.645822 4.290289 0.000000 6.438561 4.869340 4.594767 5.865439 6.326452 5.545326 7.158891 7.710479 5.610397 5.252874 8.378217 6.492892 7.852256 3.395789 2.142277 3.863281 2.152264 1.085027 3.385519 2.735315 5.525131 4.746269 6.482609 7.077887 7.665556 7.909932 3.970550 8.408652 4.534324 9.460243 6.282400 8.615343 2.464222 4.947814 0.000000 6.689276 5.835299 4.581974 7.234896 8.186706 7.408901 7.869769 9.488442 7.984745 5.672151 10.457091 9.109270 10.294054 3.396360 3.864421 2.142788 2.152651 3.385210 1.085132 2.733566 6.961561 7.186497 8.486126 7.362568 8.077806 8.862749 5.206116 9.870128 7.084995 11.456744 9.176810 11.187799 4.948073 2.470164 4.288190 0.000000 8.270089 6.644049 6.244705 7.706584 8.464266 7.232966 8.777130 9.858278 7.940789 7.043892 10.669578 8.923002 10.256765 4.841688 4.067806 4.566177 2.159864 2.690649 3.398740 1.092444 6.878408 6.576656 8.169202 8.424073 9.338168 9.541319 5.680538 10.425168 6.889106 11.739983 8.761762 11.061539 4.761322 5.508632 2.486229 3.725083 0.000000 8.422592 7.201688 6.209609 8.453096 9.121286 8.267684 9.499641 10.512391 8.513925 7.275936 11.260790 9.417082 10.771841 4.817968 4.306151 4.295337 2.154891 3.062517 3.038946 1.095669 7.986492 7.649959 9.278383 9.177960 9.888634 10.378459 6.346634 11.120778 7.448805 12.336032 9.173671 11.528206 5.124414 5.118947 3.177661 3.139177 1.764019 0.000000 8.346894 6.944896 6.240189 8.157015 9.088650 7.870828 9.005501 10.468529 8.734943 7.170493 11.395303 9.821254 11.110544 4.841116 4.562773 4.070986 2.159759 3.389268 2.701583 1.092678 7.370984 7.416337 8.872658 8.501034 9.464515 9.859817 6.063941 10.927675 7.722690 12.445394 9.762433 11.974624 5.502578 4.768664 3.712273 2.504903 1.773036 1.763290 0.000000 2.413252 3.184760 1.012078 4.497969 4.911564 5.588261 5.019336 5.904219 4.839575 2.001791 6.687287 5.764961 6.632488 2.078761 3.273686 2.657148 4.769904 4.447830 4.014303 6.252277 5.715990 5.636910 6.543156 5.060512 4.696581 6.084714 3.445862 6.315261 4.393696 7.560675 6.056780 7.472364 3.578251 2.508581 5.373769 4.726077 6.868508 6.613373 6.671670 0.000000 C17H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.087,-1.5822,-1.6862;-.3138,-.8795,.3485;1.0384,-.7942,-1.5582;-1.6105,-.8739,1.0664;-2.5902,.0963,.3852;-1.307,-.3431,2.4803;-2.1477,-2.3087,1.1778;-3.9529,-.187,.2543;-2.1242,1.3367,-.0724;-.1792,-1.105,-.9802;-4.8246,.74,-.3229;-2.9899,2.2623,-.6497;-4.3485,1.9674,-.7785;2.203,-.3059,-.9019;2.1862,.9154,-.2214;3.3956,-1.0317,-.9695;4.5404,.6651,.3487;3.3388,1.3801,.4086;4.548,-.5433,-.359;5.7956,1.1956,.9936;-.6006,-1.0033,2.9918;-.8825,.6631,2.4367;-2.2294,-.303,3.062;-1.3722,-2.9463,1.607;-2.4297,-2.7088,.2041;-3.016,-2.3459,1.8384;.4578,-.4411,.8301;-4.3522,-1.1334,.5946;-1.0711,1.5786,.0164;-5.877,.4955,-.4179;-2.6036,3.2132,-1.0002;-5.0247,2.6848,-1.2297;1.2759,1.5033,-.1906;3.4149,-1.978,-1.499;3.3046,2.3244,.9418;5.4654,-1.1194,-.422;5.5638,1.8282,1.8536;6.3695,1.8026,.2846;6.445,.3825,1.3271;1.19,-1.287,-2.4291; 0.6975266 0.1716011 0.1646001 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= 560 RedAO= T EigKep= 1.15D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.38D-07 NBFU= 559 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.903642564301 -844.903642564 1 8.410743942970e+02 -4.960897828531e+03 1.776794745204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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. PT266.600S 2023-05-26T20:55:36.000 -19.09358 -14.34139 -14.33428 -10.30730 -10.22982 -10.22005 -10.18439 -10.18394 -10.17796 -10.17765 -10.17501 -10.17489 -10.17369 -10.17346 -10.17192 -10.17178 -10.17135 -10.15987 -10.15968 -10.15281 -1.05629 -0.94700 -0.92366 -0.85999 -0.85532 -0.79544 -0.76943 -0.75304 -0.74750 -0.73575 -0.69126 -0.68840 -0.63807 -0.61855 -0.61141 -0.60328 -0.59459 -0.56371 -0.55163 -0.53285 -0.51386 -0.47939 -0.47284 -0.46570 -0.46156 -0.44688 -0.44560 -0.44222 -0.43390 -0.42645 -0.42492 -0.41952 -0.41748 -0.40015 -0.38851 -0.38338 -0.37814 -0.37341 -0.36858 -0.36456 -0.35904 -0.35207 -0.34578 -0.33710 -0.33466 -0.29686 -0.28500 -0.27096 -0.26230 -0.25811 -0.25013 -0.22986 -0.02278 -0.02112 -0.01567 -0.01455 0.00320 0.01465 0.01811 0.02207 0.02745 0.03497 0.03687 0.04067 0.04214 0.04405 0.05155 0.05344 0.05749 0.05881 0.06388 0.06398 0.07103 0.07656 0.07800 0.08123 0.09004 0.09015 0.09320 0.09639 0.10111 0.10177 0.11046 0.11778 0.12063 0.12312 0.12447 0.12749 0.12875 0.13163 0.13664 0.14006 0.14197 0.14409 0.14939 0.15396 0.15672 0.16125 0.16347 0.16426 0.16931 0.17284 0.17808 0.17873 0.18225 0.18526 0.18849 0.19124 0.19441 0.19676 0.19799 0.20111 0.20521 0.20784 0.21066 0.21246 0.21513 0.21718 0.22294 0.22349 0.22512 0.22842 0.22938 0.23123 0.23212 0.23543 0.23917 0.24056 0.24309 0.24764 0.25124 0.25547 0.25841 0.26173 0.26435 0.26534 0.26870 0.27266 0.27505 0.27671 0.27964 0.28404 0.28895 0.29035 0.29372 0.29628 0.30081 0.30424 0.31249 0.31666 0.32029 0.32044 0.32700 0.32979 0.33538 0.33725 0.34275 0.35070 0.35428 0.35797 0.36177 0.36985 0.37174 0.37912 0.38176 0.38333 0.39198 0.39720 0.40054 0.42470 0.42790 0.44089 0.44853 0.46006 0.46349 0.47244 0.47497 0.48317 0.50535 0.50872 0.51118 0.51847 0.52816 0.53008 0.54062 0.54286 0.54570 0.55538 0.55897 0.56628 0.57025 0.57336 0.57956 0.58099 0.58728 0.59217 0.60292 0.60427 0.61270 0.62468 0.62771 0.63142 0.64020 0.64439 0.64701 0.65220 0.65825 0.66507 0.67229 0.67536 0.67657 0.68602 0.69249 0.69661 0.69792 0.70661 0.70962 0.71385 0.71895 0.71956 0.72353 0.72669 0.72814 0.73317 0.74374 0.74825 0.75223 0.75851 0.76683 0.77082 0.77752 0.77932 0.78659 0.79647 0.79949 0.81208 0.82404 0.83095 0.84462 0.84736 0.84854 0.86082 0.86529 0.87170 0.87594 0.88447 0.88897 0.89598 0.90505 0.91308 0.92502 0.93024 0.93235 0.94525 0.95384 0.96099 0.96622 0.98941 0.99077 0.99859 1.00391 1.00984 1.02556 1.03488 1.04016 1.04680 1.05396 1.05801 1.06300 1.07099 1.08197 1.10031 1.10224 1.10997 1.11435 1.13203 1.14153 1.15712 1.18053 1.18678 1.21716 1.22406 1.25091 1.25239 1.26278 1.27967 1.29363 1.30338 1.32234 1.33508 1.34486 1.35814 1.36944 1.37432 1.38947 1.42764 1.44339 1.45921 1.46287 1.47621 1.49347 1.49457 1.50105 1.50588 1.51166 1.51738 1.52947 1.53251 1.53598 1.54801 1.55316 1.55535 1.56176 1.57000 1.57626 1.58311 1.58877 1.59034 1.59907 1.60710 1.62189 1.63017 1.63441 1.64642 1.65428 1.66418 1.67505 1.67743 1.68638 1.69135 1.70096 1.70860 1.72052 1.72945 1.74152 1.75254 1.75731 1.76308 1.76716 1.77395 1.79628 1.80017 1.80544 1.81370 1.81648 1.81883 1.83097 1.83678 1.84885 1.85325 1.87076 1.89715 1.90880 1.91813 1.92670 1.93805 1.93908 1.95033 1.95691 1.95968 1.96370 1.96832 1.96957 1.98029 1.98376 1.98748 1.99364 2.01433 2.02922 2.03775 2.04562 2.04800 2.07157 2.08973 2.09358 2.09997 2.13007 2.14287 2.15739 2.16878 2.17774 2.18147 2.19258 2.21423 2.21891 2.24580 2.27295 2.28852 2.30178 2.31897 2.33174 2.35328 2.36967 2.38566 2.40334 2.40771 2.42133 2.42687 2.43199 2.43868 2.45153 2.47056 2.47103 2.48067 2.50338 2.51395 2.53287 2.54941 2.55563 2.56399 2.56588 2.57569 2.58962 2.60183 2.61531 2.61762 2.62779 2.64734 2.65259 2.66544 2.67308 2.68118 2.69830 2.70355 2.70838 2.71174 2.71757 2.73281 2.73432 2.73751 2.74006 2.75956 2.77108 2.77983 2.78263 2.78662 2.80345 2.81646 2.82521 2.82987 2.83586 2.84911 2.85188 2.87012 2.87811 2.88639 2.89584 2.90267 2.90796 2.92861 2.93378 2.94276 2.94588 2.95498 2.96814 2.97282 2.98727 3.00368 3.00856 3.02443 3.05028 3.09171 3.09814 3.11448 3.13348 3.16455 3.19674 3.21475 3.21666 3.22721 3.29770 3.30323 3.33710 3.35699 3.38826 3.39805 3.41082 3.41835 3.43854 3.49578 3.52266 3.53520 3.56256 3.56988 3.61118 3.62922 3.64882 3.67418 3.71781 3.80673 3.81453 3.81516 3.83729 3.84725 3.85880 3.89625 3.91874 3.98513 3.99937 4.01792 4.03204 4.05424 4.08682 4.15622 4.16781 4.17785 4.19616 4.27643 4.33859 4.41205 4.73094 4.84432 4.85483 4.86802 4.90988 5.13446 5.18777 5.30495 5.82384 23.61008 23.62364 23.78680 23.88064 23.92606 23.96342 23.97410 23.97703 23.98211 23.99440 24.00304 24.06319 24.08803 24.10346 24.10551 24.18668 24.19953 35.61296 35.66662 50.03696 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.531827 -0.116085 -0.301119 0.278082 0.725907 -0.655647 -0.612799 -0.489120 -0.097271 0.182875 -0.327524 -0.578843 -0.122446 -0.040308 0.446314 -0.083493 0.863962 -0.956931 -0.723786 -0.578391 0.170809 0.179434 0.173425 0.166689 0.175388 0.158339 0.326478 0.158876 0.184952 0.161911 0.160273 0.161574 0.194911 0.164994 0.158528 0.161082 0.159079 0.182755 0.158935 0.360017 -0.00000 5.1011 2.2149 4.5352 7.1760 -102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705 11.7676 -2.7342 -9.0334 -3.9388 -6.5942 -4.1705 49.0733 12.3322 10.8231 14.0057 -5.3226 11.0301 19.1915 -3.7323 0.7259 41.2050 -6611.1393 -1305.0590 -976.9996 -1.6044 102.7625 -28.7967 -19.5973 -52.9471 7.6284 -1385.3510 -1447.5382 -383.3118 -16.8450 9.6105 -21.3455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-05-26T00:00:00.000 0 Wavefunction dymron CONF7water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-844.9036426 RMSD=3.016e-09 Dipole=-1.8324583,0.0519321,-2.1471517 Quadrupole=9.0693067,-0.1136302,-8.9556765,2.7361333,-3.9569459,0.8591043 PG=C01 [X(C17H20N2O1)] 0 1.0029378935 -0.9314325308 2.143847599 0 0.4379353598 -0.9249977996 -0.0725372039 0 -1.1615433202 -0.5304083766 1.5879606547 0 1.8108294022 -0.921237017 -0.6309603402 0 2.571362388 0.330344922 -0.1616784743 0 1.6434587161 -0.8418655498 -2.1602661674 0 2.5189314594 -2.2371784417 -0.2752209981 0 3.9270109529 0.2975561534 0.1779233458 0 1.9085722561 1.5650510745 -0.124958235 0 0.1508205521 -0.8017325889 1.2453394127 0 4.6003269565 1.46405189 0.5497462802 0 2.5760834863 2.7293948598 0.2467392903 0 3.9293937672 2.6843493759 0.5873752597 0 -2.2743708621 -0.4146271383 0.7083911968 0 -2.3052604056 0.5668244131 -0.2869446504 0 -3.3740441791 -1.2635281211 0.8624099982 0 -4.5159240317 -0.1730838877 -0.9907697862 0 -3.4071621071 0.6688941169 -1.133501877 0 -4.4811233646 -1.1335693969 0.0277078805 0 -5.7243718416 -0.0275640121 -1.8805058466 0 1.0932998241 -1.7123190708 -2.5291641226 0 1.1045564232 0.0647133231 -2.4473761136 0 2.6255396776 -0.823924991 -2.6355431765 0 1.8870495768 -3.0743166689 -0.5790087704 0 2.7100090139 -2.314081913 0.7948900717 0 3.4674085065 -2.3221424826 -0.80904686 0 -0.3062225391 -0.751668094 -0.7326093385 0 4.4746069326 -0.6357223698 0.1626553798 0 0.8566158732 1.615594121 -0.382207861 0 5.6510599507 1.4126108119 0.81363854 0 2.039455275 3.6715826756 0.2717932178 0 4.4514437128 3.5886059662 0.8795376964 0 -1.4726028669 1.2525766153 -0.3943400904 0 -3.3566265914 -2.0243181174 1.6351896887 0 -3.4092765067 1.4289852281 -1.9078014264 0 -5.3265524847 -1.8004974457 0.161755366 0 -5.4518336954 0.377085855 -2.8579598905 0 -6.4548791644 0.6561312621 -1.4339529824 0 -6.2249577445 -0.9871812864 -2.0304861852 0 -1.372542224 -0.7871482446 2.5439235908 Gaussian 16 26-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H20N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/wate #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 dymron CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 580 A 560 A 560 880 580 72 72 1498.1543191044 40 40 40 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 -0.0408734484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.287276 0.000000 2.270421 2.339078 0.000000 2.890044 1.482123 3.729793 0.000000 3.060635 2.476962 4.211498 1.537886 0.000000 4.352434 2.412221 4.691934 1.540483 2.495884 0.000000 3.139284 2.468490 4.464348 1.536119 2.570567 2.503347 0.000000 3.731685 3.705539 5.344821 2.572542 1.397923 3.461217 2.934775 0.000000 3.492862 2.892380 4.092756 2.539138 1.401834 3.163228 3.853838 2.402577 0.000000 1.245088 1.354411 1.383223 2.508069 3.019987 3.718565 3.159202 4.075221 3.251011 0.000000 4.606594 4.839452 6.185055 3.855511 2.430661 4.626499 4.325724 1.397254 2.776863 5.041402 0.000000 4.413101 4.245963 5.137611 3.831851 2.433571 4.406514 4.994253 2.782729 1.392633 4.398632 2.406339 0.000000 4.905163 5.064894 6.103563 4.355790 2.818983 5.020879 5.191812 2.421660 2.417430 5.182982 1.393088 1.396249 0.000000 3.615021 2.868263 1.423177 4.328900 4.979271 4.874538 5.221583 6.264642 4.702192 2.513905 7.128539 5.798698 6.935777 0.000000 4.370092 3.129956 2.455052 4.390315 4.883960 4.591963 5.579910 6.255383 4.333484 3.202058 7.013716 5.365543 6.642233 1.398176 0.000000 4.572783 3.939533 2.441116 5.406499 6.239956 5.872794 6.080244 7.497394 6.073038 3.575551 8.433745 7.192114 8.306719 1.397725 2.411121 0.000000 6.392085 5.094040 4.246104 6.380988 7.153353 6.304997 7.366253 8.536422 6.711549 5.212858 9.389326 7.762241 9.054218 2.823128 2.435132 2.434591 0.000000 5.722853 4.295452 3.726592 5.478001 6.066450 5.370792 6.655861 7.459747 5.484277 4.525579 8.221039 6.476879 7.800547 2.418637 1.393293 2.778312 1.399519 0.000000 5.881652 4.924499 3.717231 6.329897 7.205308 6.510209 7.092989 8.530381 6.937872 4.800796 9.460069 8.048269 9.253460 2.418670 2.779339 1.392566 1.400371 2.398057 0.000000 7.891077 6.484456 5.753479 7.690206 8.479485 7.417970 8.683973 9.873805 7.992509 6.699861 10.711230 9.001308 10.326669 4.330671 3.818777 3.817753 1.507698 2.532297 2.531836 0.000000 4.738669 2.661652 4.840656 2.178035 3.458632 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6.063941 10.927675 7.722690 12.445394 9.762433 11.974624 5.502578 4.768664 3.712273 2.504903 1.773036 1.763290 0.000000 2.413252 3.184760 1.012078 4.497969 4.911564 5.588261 5.019336 5.904219 4.839575 2.001791 6.687287 5.764961 6.632488 2.078761 3.273686 2.657148 4.769904 4.447830 4.014303 6.252277 5.715990 5.636910 6.543156 5.060512 4.696581 6.084714 3.445862 6.315261 4.393696 7.560675 6.056780 7.472364 3.578251 2.508581 5.373769 4.726077 6.868508 6.613373 6.671670 0.000000 C17H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 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0.6975266 0.1716011 0.1646001 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= 560 RedAO= T EigKep= 1.15D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.38D-07 NBFU= 559 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.903642564301 -844.903642564 1 8.410743942970e+02 -4.960897828531e+03 1.776794745204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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 4.8280 256.80 0.0167 0.000 69 73 0.10741 69 74 -0.20431 69 75 0.11483 72 73 0.56562 72 74 0.30582 -844.726215922 2 Singlet-A 5.0507 245.48 0.3062 0.000 69 73 0.12356 72 73 -0.33749 72 74 0.58651 3 Singlet-A 5.2213 237.46 0.0299 0.000 70 73 -0.16519 70 74 0.10049 70 75 0.26069 70 76 -0.17303 71 75 -0.14342 71 76 -0.32019 72 75 0.30488 72 76 0.35911 4 Singlet-A 5.3226 232.94 0.0174 0.000 72 73 -0.10864 72 75 0.59638 72 76 -0.31030 5 Singlet-A 5.4344 228.15 0.0056 0.000 70 73 0.12340 70 75 -0.18771 70 76 0.12675 71 73 -0.10966 71 75 0.13925 71 76 0.28983 72 75 0.15333 72 76 0.51497 6 Singlet-A 5.6507 219.42 0.0013 0.000 72 77 0.65377 72 78 0.18891 7 Singlet-A 5.6727 218.56 0.0269 0.000 68 73 -0.11177 69 74 -0.16705 71 73 0.61372 72 74 -0.11790 8 Singlet-A 5.7392 216.03 0.0097 0.000 69 73 0.13903 71 74 0.63982 71 76 -0.14373 9 Singlet-A 5.8547 211.77 0.0297 0.000 68 75 -0.11279 70 73 -0.11009 70 76 0.24689 71 75 0.56487 71 76 -0.19713 10 Singlet-A 5.9502 208.37 0.0946 0.000 67 73 -0.11098 68 73 0.41610 69 73 -0.29380 69 74 0.26921 70 73 -0.17880 71 73 0.19858 71 74 0.13175 PT12221.200S 2023-05-26T21:21:07.000 -19.09358 -14.34139 -14.33428 -10.30730 -10.22982 -10.22005 -10.18439 -10.18394 -10.17796 -10.17765 -10.17501 -10.17489 -10.17369 -10.17346 -10.17192 -10.17178 -10.17135 -10.15987 -10.15968 -10.15281 -1.05629 -0.94700 -0.92366 -0.85999 -0.85532 -0.79544 -0.76943 -0.75304 -0.74750 -0.73575 -0.69126 -0.68840 -0.63807 -0.61855 -0.61141 -0.60328 -0.59459 -0.56371 -0.55163 -0.53285 -0.51386 -0.47939 -0.47284 -0.46570 -0.46156 -0.44688 -0.44560 -0.44222 -0.43390 -0.42645 -0.42492 -0.41952 -0.41748 -0.40015 -0.38851 -0.38338 -0.37814 -0.37341 -0.36858 -0.36456 -0.35904 -0.35207 -0.34578 -0.33710 -0.33466 -0.29686 -0.28500 -0.27096 -0.26230 -0.25811 -0.25013 -0.22986 -0.02278 -0.02112 -0.01567 -0.01455 0.00320 0.01465 0.01811 0.02207 0.02745 0.03497 0.03687 0.04067 0.04214 0.04405 0.05155 0.05344 0.05749 0.05881 0.06388 0.06398 0.07103 0.07656 0.07800 0.08123 0.09004 0.09015 0.09320 0.09639 0.10111 0.10177 0.11046 0.11778 0.12063 0.12312 0.12447 0.12749 0.12875 0.13163 0.13664 0.14006 0.14197 0.14409 0.14939 0.15396 0.15672 0.16125 0.16347 0.16426 0.16931 0.17284 0.17808 0.17873 0.18225 0.18526 0.18849 0.19124 0.19441 0.19676 0.19799 0.20111 0.20521 0.20784 0.21066 0.21246 0.21513 0.21718 0.22294 0.22349 0.22512 0.22842 0.22938 0.23123 0.23212 0.23543 0.23917 0.24056 0.24309 0.24764 0.25124 0.25547 0.25841 0.26173 0.26435 0.26534 0.26870 0.27266 0.27505 0.27671 0.27964 0.28404 0.28895 0.29035 0.29372 0.29628 0.30081 0.30424 0.31249 0.31666 0.32029 0.32044 0.32700 0.32979 0.33538 0.33725 0.34275 0.35070 0.35428 0.35797 0.36177 0.36985 0.37174 0.37912 0.38176 0.38333 0.39198 0.39720 0.40054 0.42470 0.42790 0.44089 0.44853 0.46006 0.46349 0.47244 0.47497 0.48317 0.50535 0.50872 0.51118 0.51847 0.52816 0.53008 0.54062 0.54286 0.54570 0.55538 0.55897 0.56628 0.57025 0.57336 0.57956 0.58099 0.58728 0.59217 0.60292 0.60427 0.61270 0.62468 0.62771 0.63142 0.64020 0.64439 0.64701 0.65220 0.65825 0.66507 0.67229 0.67536 0.67657 0.68602 0.69249 0.69661 0.69792 0.70661 0.70962 0.71385 0.71895 0.71956 0.72353 0.72669 0.72814 0.73317 0.74374 0.74825 0.75223 0.75851 0.76683 0.77082 0.77752 0.77932 0.78659 0.79647 0.79949 0.81208 0.82404 0.83095 0.84462 0.84736 0.84854 0.86082 0.86529 0.87170 0.87594 0.88447 0.88897 0.89598 0.90505 0.91308 0.92502 0.93024 0.93235 0.94525 0.95384 0.96099 0.96622 0.98941 0.99077 0.99859 1.00391 1.00984 1.02556 1.03488 1.04016 1.04680 1.05396 1.05801 1.06300 1.07099 1.08197 1.10031 1.10224 1.10997 1.11435 1.13203 1.14153 1.15712 1.18053 1.18678 1.21716 1.22406 1.25091 1.25239 1.26278 1.27967 1.29363 1.30338 1.32234 1.33508 1.34486 1.35814 1.36944 1.37432 1.38947 1.42764 1.44339 1.45921 1.46287 1.47621 1.49347 1.49457 1.50105 1.50588 1.51166 1.51738 1.52947 1.53251 1.53598 1.54801 1.55316 1.55535 1.56176 1.57000 1.57626 1.58311 1.58877 1.59034 1.59907 1.60710 1.62189 1.63017 1.63441 1.64642 1.65428 1.66418 1.67505 1.67743 1.68638 1.69135 1.70096 1.70860 1.72052 1.72945 1.74152 1.75254 1.75731 1.76308 1.76716 1.77395 1.79628 1.80017 1.80544 1.81370 1.81648 1.81883 1.83097 1.83678 1.84885 1.85325 1.87076 1.89715 1.90880 1.91813 1.92670 1.93805 1.93908 1.95033 1.95691 1.95968 1.96370 1.96832 1.96957 1.98029 1.98376 1.98748 1.99364 2.01433 2.02922 2.03775 2.04562 2.04800 2.07157 2.08973 2.09358 2.09997 2.13007 2.14287 2.15739 2.16878 2.17774 2.18147 2.19258 2.21423 2.21891 2.24580 2.27295 2.28852 2.30178 2.31897 2.33174 2.35328 2.36967 2.38566 2.40334 2.40771 2.42133 2.42687 2.43199 2.43868 2.45153 2.47056 2.47103 2.48067 2.50338 2.51395 2.53287 2.54941 2.55563 2.56399 2.56588 2.57569 2.58962 2.60183 2.61531 2.61762 2.62779 2.64734 2.65259 2.66544 2.67308 2.68118 2.69830 2.70355 2.70838 2.71174 2.71757 2.73281 2.73432 2.73751 2.74006 2.75956 2.77108 2.77983 2.78263 2.78662 2.80345 2.81646 2.82521 2.82987 2.83586 2.84911 2.85188 2.87012 2.87811 2.88639 2.89584 2.90267 2.90796 2.92861 2.93378 2.94276 2.94588 2.95498 2.96814 2.97282 2.98727 3.00368 3.00856 3.02443 3.05028 3.09171 3.09814 3.11448 3.13348 3.16455 3.19674 3.21475 3.21666 3.22721 3.29770 3.30323 3.33710 3.35699 3.38826 3.39805 3.41082 3.41835 3.43854 3.49578 3.52266 3.53520 3.56256 3.56988 3.61118 3.62922 3.64882 3.67418 3.71781 3.80673 3.81453 3.81516 3.83729 3.84725 3.85880 3.89625 3.91874 3.98513 3.99937 4.01792 4.03204 4.05424 4.08682 4.15622 4.16781 4.17785 4.19616 4.27643 4.33859 4.41205 4.73094 4.84432 4.85483 4.86802 4.90988 5.13446 5.18777 5.30495 5.82384 23.61008 23.62364 23.78680 23.88064 23.92606 23.96342 23.97410 23.97703 23.98211 23.99440 24.00304 24.06319 24.08803 24.10346 24.10551 24.18668 24.19953 35.61296 35.66662 50.03696 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.531827 -0.116085 -0.301119 0.278082 0.725907 -0.655647 -0.612799 -0.489120 -0.097271 0.182875 -0.327524 -0.578843 -0.122446 -0.040308 0.446314 -0.083493 0.863962 -0.956931 -0.723786 -0.578391 0.170809 0.179434 0.173425 0.166689 0.175388 0.158339 0.326478 0.158876 0.184952 0.161911 0.160273 0.161574 0.194911 0.164994 0.158528 0.161082 0.159079 0.182755 0.158935 0.360017 -0.00000 5.1011 2.2149 4.5352 7.1760 -102.9087 -117.4105 -123.7096 -3.9388 -6.5942 -4.1705 11.7676 -2.7342 -9.0334 -3.9388 -6.5942 -4.1705 49.0733 12.3322 10.8231 14.0057 -5.3226 11.0301 19.1915 -3.7323 0.7259 41.2050 -6611.1393 -1305.0590 -976.9996 -1.6044 102.7625 -28.7967 -19.5973 -52.9471 7.6284 -1385.3510 -1447.5382 -383.3118 -16.8450 9.6105 -21.3455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-05-26T00:00:00.000 0 Electronic spectrum dymron CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-844.9036426 RMSD=2.949e-09 PG=C01 [X(C17H20N2O1)] 0 1.0029378935 -0.9314325308 2.143847599 0 0.4379353598 -0.9249977996 -0.0725372039 0 -1.1615433202 -0.5304083766 1.5879606547 0 1.8108294022 -0.921237017 -0.6309603402 0 2.571362388 0.330344922 -0.1616784743 0 1.6434587161 -0.8418655498 -2.1602661674 0 2.5189314594 -2.2371784417 -0.2752209981 0 3.9270109529 0.2975561534 0.1779233458 0 1.9085722561 1.5650510745 -0.124958235 0 0.1508205521 -0.8017325889 1.2453394127 0 4.6003269565 1.46405189 0.5497462802 0 2.5760834863 2.7293948598 0.2467392903 0 3.9293937672 2.6843493759 0.5873752597 0 -2.2743708621 -0.4146271383 0.7083911968 0 -2.3052604056 0.5668244131 -0.2869446504 0 -3.3740441791 -1.2635281211 0.8624099982 0 -4.5159240317 -0.1730838877 -0.9907697862 0 -3.4071621071 0.6688941169 -1.133501877 0 -4.4811233646 -1.1335693969 0.0277078805 0 -5.7243718416 -0.0275640121 -1.8805058466 0 1.0932998241 -1.7123190708 -2.5291641226 0 1.1045564232 0.0647133231 -2.4473761136 0 2.6255396776 -0.823924991 -2.6355431765 0 1.8870495768 -3.0743166689 -0.5790087704 0 2.7100090139 -2.314081913 0.7948900717 0 3.4674085065 -2.3221424826 -0.80904686 0 -0.3062225391 -0.751668094 -0.7326093385 0 4.4746069326 -0.6357223698 0.1626553798 0 0.8566158732 1.615594121 -0.382207861 0 5.6510599507 1.4126108119 0.81363854 0 2.039455275 3.6715826756 0.2717932178 0 4.4514437128 3.5886059662 0.8795376964 0 -1.4726028669 1.2525766153 -0.3943400904 0 -3.3566265914 -2.0243181174 1.6351896887 0 -3.4092765067 1.4289852281 -1.9078014264 0 -5.3265524847 -1.8004974457 0.161755366 0 -5.4518336954 0.377085855 -2.8579598905 0 -6.4548791644 0.6561312621 -1.4339529824 0 -6.2249577445 -0.9871812864 -2.0304861852 0 -1.372542224 -0.7871482446 2.5439235908 Gaussian 16 26-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H20N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0029,-.9314,2.1438;.4379,-.925,-.0725;-1.1615,-.5304,1.588;1.8108,-.9212,-.631;2.5714,.3303,-.1617;1.6435,-.8419,-2.1603;2.5189,-2.2372,-.2752;3.927,.2976,.1779;1.9086,1.5651,-.125;.1508,-.8017,1.2453;4.6003,1.4641,.5497;2.5761,2.7294,.2467;3.9294,2.6843,.5874;-2.2744,-.4146,.7084;-2.3053,.5668,-.2869;-3.374,-1.2635,.8624;-4.5159,-.1731,-.9908;-3.4072,.6689,-1.1335;-4.4811,-1.1336,.0277;-5.7244,-.0276,-1.8805;1.0933,-1.7123,-2.5292;1.1046,.0647,-2.4474;2.6255,-.8239,-2.6355;1.887,-3.0743,-.579;2.71,-2.3141,.7949;3.4674,-2.3221,-.809;-.3062,-.7517,-.7326;4.4746,-.6357,.1627;.8566,1.6156,-.3822;5.6511,1.4126,.8136;2.0395,3.6716,.2718;4.4514,3.5886,.8795;-1.4726,1.2526,-.3943;-3.3566,-2.0243,1.6352;-3.4093,1.429,-1.9078;-5.3266,-1.8005,.1618;-5.4518,.3771,-2.858;-6.4549,.6561,-1.434;-6.225,-.9872,-2.0305;-1.3725,-.7871,2.5439; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/wate #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 dymron CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1080 A 960 A 960 1380 1080 72 72 1498.1543191044 40 40 40 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 -0.0408734484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.287276 0.000000 2.270421 2.339078 0.000000 2.890044 1.482123 3.729793 0.000000 3.060635 2.476962 4.211498 1.537886 0.000000 4.352434 2.412221 4.691934 1.540483 2.495884 0.000000 3.139284 2.468490 4.464348 1.536119 2.570567 2.503347 0.000000 3.731685 3.705539 5.344821 2.572542 1.397923 3.461217 2.934775 0.000000 3.492862 2.892380 4.092756 2.539138 1.401834 3.163228 3.853838 2.402577 0.000000 1.245088 1.354411 1.383223 2.508069 3.019987 3.718565 3.159202 4.075221 3.251011 0.000000 4.606594 4.839452 6.185055 3.855511 2.430661 4.626499 4.325724 1.397254 2.776863 5.041402 0.000000 4.413101 4.245963 5.137611 3.831851 2.433571 4.406514 4.994253 2.782729 1.392633 4.398632 2.406339 0.000000 4.905163 5.064894 6.103563 4.355790 2.818983 5.020879 5.191812 2.421660 2.417430 5.182982 1.393088 1.396249 0.000000 3.615021 2.868263 1.423177 4.328900 4.979271 4.874538 5.221583 6.264642 4.702192 2.513905 7.128539 5.798698 6.935777 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.087,-1.5822,-1.6862;-.3138,-.8795,.3485;1.0384,-.7942,-1.5582;-1.6105,-.8739,1.0664;-2.5902,.0963,.3852;-1.307,-.3431,2.4803;-2.1477,-2.3087,1.1778;-3.9529,-.187,.2543;-2.1242,1.3367,-.0724;-.1792,-1.105,-.9802;-4.8246,.74,-.3229;-2.9899,2.2623,-.6497;-4.3485,1.9674,-.7785;2.203,-.3059,-.9019;2.1862,.9154,-.2214;3.3956,-1.0317,-.9695;4.5404,.6651,.3487;3.3388,1.3801,.4086;4.548,-.5433,-.359;5.7956,1.1956,.9936;-.6006,-1.0033,2.9918;-.8825,.6631,2.4367;-2.2294,-.303,3.062;-1.3722,-2.9463,1.607;-2.4297,-2.7088,.2041;-3.016,-2.3459,1.8384;.4578,-.4411,.8301;-4.3522,-1.1334,.5946;-1.0711,1.5786,.0164;-5.877,.4955,-.4179;-2.6036,3.2132,-1.0002;-5.0247,2.6848,-1.2297;1.2759,1.5033,-.1906;3.4149,-1.978,-1.499;3.3046,2.3244,.9418;5.4654,-1.1194,-.422;5.5638,1.8282,1.8536;6.3695,1.8026,.2846;6.445,.3825,1.3271;1.19,-1.287,-2.4291; 0.6975266 0.1716011 0.1646001 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= 960 RedAO= T EigKep= 1.07D-06 NBF= 960 NBsUse= 957 1.00D-06 EigRej= 8.05D-07 NBFU= 957 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= 1065 1065 1065 1065 1065 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.909543323801 -844.959773498700 -0.050230174899 -844.959803116450 -0.000029617750 -844.959945705599 -0.000142589149 -844.959952261619 -0.000006556020 -844.959955792896 -0.000003531277 -844.959955845212 -0.000000052316 -844.959955854281 -0.000000009069 -844.959955854635 -0.000000000354 -844.959955854687 -0.000000000052 -844.959955854611 0.000000000075 -844.959955855 11 8.408368825703e+02 -4.960919720809e+03 1.776997835918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322269314 LenY= 11321101834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.56712 0.56970 0.57825 0.57929 0.58085 0.58210 0.59002 0.59251 0.59350 0.59769 0.59954 0.60248 0.60746 0.61029 0.61352 0.62092 0.62329 0.62488 0.62878 0.63211 0.63285 0.63719 0.63949 0.64466 0.64738 0.65439 0.65777 0.66018 0.66970 0.67187 0.67577 0.68311 0.68598 0.68833 0.69089 0.69598 0.69879 0.70256 0.71123 0.71589 0.72077 0.72977 0.73632 0.73932 0.74103 0.74606 0.74706 0.75219 0.75816 0.76180 0.76382 0.77084 0.77658 0.78387 0.78523 0.79071 0.79495 0.79922 0.80204 0.80854 0.81277 0.82153 0.82455 0.83615 0.84163 0.84376 0.84666 0.85598 0.86543 0.86735 0.86959 0.87848 0.88148 0.88769 0.89612 0.89790 0.90764 0.91521 0.91721 0.92914 0.93372 0.93873 0.93985 0.94677 0.95127 0.96564 0.97558 0.98275 0.98831 0.99175 1.00009 1.00370 1.00410 1.00963 1.01735 1.01767 1.02881 1.03930 1.04703 1.05068 1.05736 1.06574 1.06903 1.08366 1.08622 1.09005 1.09718 1.10245 1.10814 1.11174 1.12031 1.12999 1.13409 1.13446 1.14288 1.14685 1.14948 1.15333 1.15785 1.16122 1.16881 1.17183 1.17820 1.18313 1.19056 1.19224 1.19467 1.19961 1.20636 1.20867 1.21579 1.21834 1.22447 1.22771 1.23133 1.23561 1.23721 1.23757 1.24740 1.25231 1.25804 1.25958 1.26483 1.27364 1.27478 1.28145 1.28701 1.28922 1.29440 1.30086 1.30920 1.31203 1.31485 1.32015 1.32336 1.32933 1.33652 1.34363 1.34726 1.34908 1.35588 1.36010 1.36467 1.37012 1.37206 1.37614 1.38010 1.38843 1.39462 1.39738 1.40502 1.40869 1.41148 1.41819 1.41998 1.42673 1.42883 1.43376 1.44097 1.44456 1.44781 1.45872 1.46278 1.46708 1.47315 1.47939 1.48759 1.49001 1.49768 1.50375 1.50814 1.51317 1.52106 1.52559 1.53038 1.53614 1.54340 1.55093 1.55865 1.56060 1.56476 1.56975 1.57667 1.58067 1.59314 1.59847 1.60205 1.60769 1.61591 1.62118 1.62593 1.63713 1.64325 1.65313 1.66330 1.66841 1.67495 1.67627 1.68895 1.70110 1.71593 1.71896 1.72717 1.73732 1.74531 1.75922 1.77442 1.78306 1.79114 1.79649 1.79825 1.81774 1.83078 1.84185 1.85125 1.85892 1.87183 1.87790 1.89204 1.89768 1.89958 1.91689 1.92676 1.93481 1.94518 1.95829 1.96691 1.97582 1.98181 1.98874 1.99716 2.00483 2.01177 2.01938 2.03183 2.04147 2.04915 2.05130 2.05801 2.06571 2.07656 2.08375 2.09522 2.09840 2.11204 2.11768 2.12556 2.13678 2.14433 2.14905 2.15723 2.17023 2.18945 2.19952 2.20572 2.23256 2.23722 2.24135 2.25915 2.27489 2.29231 2.30968 2.33048 2.33884 2.35106 2.36590 2.37873 2.38473 2.39826 2.40436 2.42646 2.43672 2.44131 2.44404 2.47579 2.48868 2.49420 2.50976 2.51368 2.52174 2.52892 2.55165 2.56049 2.59736 2.60602 2.61954 2.62930 2.63979 2.64226 2.65832 2.67841 2.68981 2.69360 2.71183 2.72429 2.73462 2.74768 2.76372 2.77253 2.78318 2.78514 2.79933 2.80859 2.81402 2.82059 2.82390 2.83774 2.84134 2.84885 2.85990 2.86097 2.86984 2.87187 2.87664 2.88901 2.89190 2.89692 2.90319 2.91072 2.91408 2.91990 2.92503 2.92955 2.93313 2.93950 2.95232 2.95663 2.96547 2.97313 2.97585 2.97900 2.98568 3.00102 3.00645 3.01835 3.02378 3.03361 3.04649 3.06140 3.06582 3.07700 3.09345 3.09812 3.10317 3.11209 3.12960 3.13478 3.14113 3.15131 3.16640 3.17427 3.18283 3.19341 3.19838 3.21158 3.22212 3.22551 3.23744 3.24400 3.25016 3.25443 3.25981 3.26905 3.27418 3.27886 3.28143 3.28685 3.29286 3.30026 3.30517 3.31434 3.31697 3.32248 3.32825 3.33537 3.34177 3.35762 3.36231 3.37521 3.38396 3.39633 3.39705 3.41232 3.41647 3.41870 3.43902 3.44110 3.44758 3.45618 3.45796 3.46177 3.47569 3.47962 3.48463 3.50150 3.51749 3.52232 3.53366 3.54200 3.56165 3.56526 3.57331 3.58171 3.59298 3.60496 3.60861 3.62553 3.63178 3.64235 3.66045 3.66575 3.67559 3.68853 3.69934 3.70685 3.71435 3.73097 3.73404 3.74643 3.75134 3.76562 3.77565 3.78783 3.79565 3.80893 3.81302 3.82807 3.83579 3.83876 3.84162 3.85595 3.86598 3.88692 3.89873 3.91429 3.92746 3.93076 3.94381 3.95188 3.96780 3.97165 3.99938 4.00786 4.01970 4.05118 4.05955 4.06982 4.07839 4.09872 4.12299 4.13727 4.14626 4.15745 4.16409 4.17619 4.18834 4.20201 4.20781 4.22114 4.22453 4.24342 4.24512 4.25575 4.26114 4.28295 4.28939 4.29804 4.30611 4.31198 4.32289 4.33251 4.33458 4.34297 4.34996 4.35101 4.35695 4.36935 4.37433 4.38422 4.38668 4.38900 4.40368 4.40546 4.40968 4.41942 4.42693 4.43039 4.43636 4.45013 4.45239 4.47461 4.47751 4.49150 4.51322 4.51501 4.52436 4.53813 4.54366 4.54976 4.55611 4.57181 4.57467 4.57712 4.57990 4.59509 4.60522 4.60863 4.62665 4.63611 4.65103 4.65602 4.67083 4.67413 4.69151 4.71652 4.72143 4.74002 4.74617 4.75533 4.76509 4.78345 4.79057 4.80888 4.82541 4.83968 4.84153 4.86261 4.87501 4.88598 4.90894 4.92873 4.93560 4.95552 4.99253 5.01595 5.02554 5.05962 5.08824 5.10991 5.14646 5.18292 5.20333 5.22345 5.30628 5.34089 5.35179 5.37793 5.40012 5.42509 5.46472 5.48082 5.54170 5.57974 5.62900 5.67260 5.71612 5.74457 5.78249 5.78731 5.79213 5.81516 5.82595 5.83175 5.85545 5.87985 5.90328 5.90636 5.92054 5.96332 5.96980 5.97642 6.01072 6.05102 6.11248 6.14733 6.23465 6.24265 6.30145 6.38352 6.56908 6.61315 6.64723 6.87999 7.03507 7.10199 7.10617 7.10854 7.14154 7.15850 7.18182 7.19092 7.20073 7.21657 7.22980 7.25099 7.27965 7.28428 7.29770 7.31123 7.31949 7.32208 7.32725 7.33743 7.34340 7.35295 7.35802 7.37575 7.39148 7.40947 7.42206 7.43729 7.44855 7.45855 7.47574 7.47941 7.48563 7.49375 7.50355 7.54346 7.55783 7.59878 7.60413 7.62367 7.63997 7.64398 7.65507 7.65997 7.70432 7.73087 7.75873 7.78907 7.80201 7.81874 7.87167 7.88010 7.90387 7.91119 7.94711 7.95335 7.95759 7.98320 7.99815 8.00820 8.03184 8.03955 8.06987 8.09161 8.09263 8.11260 8.14291 8.24367 8.25227 8.26226 8.27726 8.31196 8.32815 8.34303 8.34776 8.40699 8.44950 8.46121 8.51610 8.54698 8.57522 8.68713 8.72239 8.90203 9.38220 9.39190 10.40125 10.44823 10.62965 10.72442 10.78791 10.90074 11.07458 11.29262 11.41342 11.52120 14.45475 14.48236 14.68200 14.85779 15.12951 24.01561 24.04144 24.34618 24.43165 24.44483 24.51042 24.94940 24.96108 24.97138 24.99846 25.23040 25.35639 25.37034 25.40782 25.42118 25.77986 25.79436 36.11847 36.21052 50.46190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.914917 -0.669425 -0.981032 0.153091 1.483764 -0.555848 -0.397248 -0.638976 -0.385488 1.165203 -0.202837 -0.505752 -0.481837 0.702829 -0.295968 -0.390638 0.580525 -0.461703 -0.272713 -0.516992 0.165321 0.184398 0.168711 0.150623 0.175461 0.175424 0.334013 0.155228 0.210248 0.152761 0.152057 0.155281 0.210177 0.157074 0.146585 0.145678 0.151260 0.178361 0.152618 0.264682 -0.00000 5.0443 2.1877 4.4815 7.0933 -103.3559 -117.4281 -123.3870 -3.9175 -6.6265 -4.2087 11.3677 -2.7044 -8.6633 -3.9175 -6.6265 -4.2087 47.6755 11.7200 10.4290 13.8742 -5.4808 10.4522 19.0177 -3.5658 0.8004 40.0215 -6640.2104 -1306.2418 -975.7979 -2.9145 97.4899 -28.3322 -19.0051 -52.6149 7.2279 -1387.9549 -1445.0539 -383.5222 -17.0602 8.8493 -21.0225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-05-26T00:00:00.000 0 Single Point dymron CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-844.9599559 RMSD=4.429e-09 Dipole=-1.8120971,0.0507545,-2.1217425 Quadrupole=8.7976294,-0.0719178,-8.7257116,2.6553921,-4.0402025,0.9382188 PG=C01 [X(C17H20N2O1)] 0 1.0029378935 -0.9314325308 2.143847599 0 0.4379353598 -0.9249977996 -0.0725372039 0 -1.1615433202 -0.5304083766 1.5879606547 0 1.8108294022 -0.921237017 -0.6309603402 0 2.571362388 0.330344922 -0.1616784743 0 1.6434587161 -0.8418655498 -2.1602661674 0 2.5189314594 -2.2371784417 -0.2752209981 0 3.9270109529 0.2975561534 0.1779233458 0 1.9085722561 1.5650510745 -0.124958235 0 0.1508205521 -0.8017325889 1.2453394127 0 4.6003269565 1.46405189 0.5497462802 0 2.5760834863 2.7293948598 0.2467392903 0 3.9293937672 2.6843493759 0.5873752597 0 -2.2743708621 -0.4146271383 0.7083911968 0 -2.3052604056 0.5668244131 -0.2869446504 0 -3.3740441791 -1.2635281211 0.8624099982 0 -4.5159240317 -0.1730838877 -0.9907697862 0 -3.4071621071 0.6688941169 -1.133501877 0 -4.4811233646 -1.1335693969 0.0277078805 0 -5.7243718416 -0.0275640121 -1.8805058466 0 1.0932998241 -1.7123190708 -2.5291641226 0 1.1045564232 0.0647133231 -2.4473761136 0 2.6255396776 -0.823924991 -2.6355431765 0 1.8870495768 -3.0743166689 -0.5790087704 0 2.7100090139 -2.314081913 0.7948900717 0 3.4674085065 -2.3221424826 -0.80904686 0 -0.3062225391 -0.751668094 -0.7326093385 0 4.4746069326 -0.6357223698 0.1626553798 0 0.8566158732 1.615594121 -0.382207861 0 5.6510599507 1.4126108119 0.81363854 0 2.039455275 3.6715826756 0.2717932178 0 4.4514437128 3.5886059662 0.8795376964 0 -1.4726028669 1.2525766153 -0.3943400904 0 -3.3566265914 -2.0243181174 1.6351896887 0 -3.4092765067 1.4289852281 -1.9078014264 0 -5.3265524847 -1.8004974457 0.161755366 0 -5.4518336954 0.377085855 -2.8579598905 0 -6.4548791644 0.6561312621 -1.4339529824 0 -6.2249577445 -0.9871812864 -2.0304861852 0 -1.372542224 -0.7871482446 2.5439235908