Gaussian 16 GINC-ESTREMERA APULGAR Optimization ofurace CONF3 gas EM64L-G16RevC.01 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 74 74 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClNO3)] C1[X(C14H16ClNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 265.60769999999985 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.015,-2.9751,.6755;3.6713,.7997,-.3892;2.374,2.0525,.9;1.8268,-1.1983,1.0686;.2992,.0583,.0101;1.3633,.6195,-.804;2.0958,-.344,-1.7453;3.5532,-.305,-1.2755;-1.0408,.5224,-.1536;2.4931,1.2353,.0395;-1.5793,1.4104,.7863;-1.7769,.102,-1.2658;.6642,-.8917,.9104;-2.8858,1.85,.6011;-3.0762,.5737,-1.4166;-.794,1.8826,1.9735;-1.1969,-.82,-2.2954;-.4367,-1.6072,1.6697;-3.6304,1.4377,-.4897;.9121,1.4412,-1.3626;2.0093,.0014,-2.7755;1.6914,-1.353,-1.709;3.8323,-1.212,-.7407;4.2552,-.1515,-2.0944;-3.3186,2.5323,1.3217;-3.6593,.2513,-2.27;.1785,2.28,1.6909;-1.3386,2.6612,2.505;-.6054,1.0831,2.6943;-.6886,-1.6695,-1.8426;-1.9788,-1.2116,-2.9441;-.478,-.3058,-2.9365;-.0163,-2.0145,2.5854;-1.2995,-.9888,1.8996;-4.6446,1.7921,-.6182; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3994005/Gau-15750.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3994005/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ofurace CONF3 gas 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 18 8 10 10 13 6 9 13 7 10 20 8 21 22 23 24 11 12 14 16 15 17 18 19 25 19 26 27 28 29 30 31 32 33 34 35 1.7872 1.4213 1.3272 1.1927 1.2126 1.4526 1.4275 1.3588 1.5332 1.5385 1.0912 1.5318 1.09 1.0876 1.0893 1.0894 1.4007 1.3984 1.3908 1.4998 1.3905 1.4989 1.5168 1.3836 1.0827 1.383 1.0827 1.088 1.0887 1.0929 1.0886 1.0888 1.0919 1.0867 1.0861 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 5 5 5 7 7 10 6 6 6 8 8 21 2 2 2 7 7 23 5 5 11 2 2 3 9 9 14 9 9 15 4 4 5 11 11 19 12 12 19 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 13 13 33 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 9 13 13 7 10 20 10 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 12 12 3 6 6 14 16 16 15 17 17 5 18 18 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 15 35 35 112.5064 119.8492 116.4029 123.7445 116.8214 112.6655 105.9556 103.7249 110.8826 106.4349 104.4947 110.0771 112.638 110.934 111.5334 107.2155 106.8598 108.6477 107.7998 111.9103 112.7133 108.7444 119.3473 119.1802 121.4582 123.131 110.0876 126.614 118.1797 121.9707 119.8483 118.4343 121.844 119.7166 121.3815 120.7506 117.8079 121.0822 119.0871 119.8289 120.9086 119.1938 119.8962 112.1717 110.4702 112.4653 108.2288 106.5112 106.7167 112.0208 110.6454 111.613 107.6123 107.7164 107.0021 108.5034 107.8766 107.2504 108.5319 114.4562 110.0205 119.927 120.029 120.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 11 11 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 4 4 4 5 5 5 11 11 25 25 12 12 26 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 23 24 3 6 7 10 20 7 10 20 11 12 11 12 4 18 4 18 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 2 23 24 2 23 24 2 23 24 14 16 14 16 15 17 15 17 19 25 19 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 1 33 34 1 33 34 15 35 15 35 14 35 14 35 16.3807 -104.5358 137.7831 171.4385 -12.9859 -117.5307 122.5186 6.5242 63.107 -56.8437 -172.8382 -102.9048 75.7362 76.4083 -104.9506 3.7375 -173.4658 -175.5974 7.1994 -119.2376 121.5924 1.9988 5.3721 -113.7979 126.6085 119.2567 0.0867 -119.5069 131.3112 -53.3052 4.0579 179.4416 -112.9817 62.402 -12.605 106.2119 -130.8426 105.9839 -135.1991 -12.2537 -134.5699 -15.753 107.1925 179.8244 -0.5879 1.2153 -179.197 -179.3927 -0.2154 -0.7813 178.3959 -0.8375 179.6633 179.5657 0.0665 51.7505 172.593 -68.2898 -128.6685 -7.826 111.2912 -0.0487 -179.6278 -179.244 1.1769 46.7274 166.805 -74.1575 -134.1057 -14.028 105.0094 -91.9007 25.0735 148.3806 85.3211 -157.7047 -34.3976 0.0413 -179.8624 179.5368 -0.367 0.4153 -179.681 179.9915 -0.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1679.1204980821 35 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= 522 RedAO= T EigKep= 1.01D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 2.79D-07 NBFU= 520 Berny optimization. local minimum Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00444 0.00687 0.00773 0.00949 0.01157 0.01410 0.01597 0.01646 0.01964 0.02168 0.02248 0.02261 0.02283 0.02306 0.02559 0.02710 0.02888 0.03751 0.04266 0.04570 0.05072 0.05360 0.05456 0.05800 0.06449 0.06932 0.07022 0.07113 0.07202 0.07236 0.07274 0.07655 0.08666 0.09834 0.11449 0.11892 0.15544 0.15666 0.15909 0.15997 0.16000 0.16000 0.16001 0.16007 0.16011 0.16032 0.16122 0.17402 0.21211 0.21548 0.22131 0.23203 0.23509 0.24352 0.24673 0.24970 0.25017 0.25125 0.25553 0.27842 0.27981 0.29002 0.29146 0.30166 0.31863 0.32557 0.33821 0.34456 0.34546 0.34658 0.34740 0.34791 0.34836 0.34959 0.34971 0.35047 0.35156 0.35192 0.35357 0.35489 0.35670 0.35711 0.35783 0.36333 0.36685 0.40966 0.41617 0.44795 0.47325 0.48202 0.48276 0.50646 0.51937 0.54146 0.55786 0.57788 0.98596 1.10228 -1.19069601e-07 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 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 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 3.43554 2.73559 2.53695 2.26662 2.31113 2.77719 2.72831 2.58315 2.91297 2.92528 2.05850 2.90712 2.06222 2.05603 2.05791 2.05868 2.65934 2.65538 2.64187 2.84988 2.64010 2.84838 2.87889 2.62839 2.04922 2.62769 2.04934 2.06143 2.06174 2.07033 2.06112 2.06153 2.06866 2.05187 2.05104 2.04888 1.94997 2.07943 2.04329 2.16033 2.03277 1.96921 1.84349 1.81385 1.94775 1.85110 1.82311 1.91895 1.95237 1.93747 1.94351 1.88864 1.85873 1.87280 1.86507 1.95108 1.98257 1.92685 2.08107 2.07482 2.12711 2.15382 1.92219 2.20511 2.05769 2.12451 2.10099 2.06335 2.12030 2.09948 2.12340 2.10135 2.05791 2.11322 2.07744 2.09249 2.10926 2.08005 2.09385 1.94657 1.92771 1.95268 1.90148 1.86048 1.87188 1.94396 1.93193 1.94164 1.88900 1.87721 1.87751 1.91333 1.86856 1.85672 1.88356 1.99183 1.94603 2.09556 2.09373 2.09389 0.32956 -1.76222 2.45417 2.97863 -0.22810 -2.12357 2.06375 0.04913 1.03539 -1.06048 -3.07510 -1.80028 1.32112 1.32271 -1.83907 0.07723 -3.02980 -3.04612 0.13004 -2.01996 2.18329 0.08444 0.15731 -1.92263 2.26171 2.14477 0.06483 -2.03402 2.24943 -0.95967 0.03188 3.10596 -2.02371 1.05037 -0.28692 1.75339 -2.33508 1.78044 -2.46243 -0.26772 -2.39722 -0.35691 1.83781 -3.14109 -0.00017 0.02133 -3.12094 -3.13597 -0.00623 -0.01513 3.11461 -0.01311 3.13819 3.12916 -0.00273 0.88101 2.99823 -1.20113 -2.26128 -0.14406 1.93977 0.00043 -3.13375 -3.12946 0.01955 0.81930 2.92182 -1.27487 -2.33439 -0.23186 1.85463 -1.66957 0.35980 2.53328 1.43791 -2.81590 -0.64242 -0.00090 -3.13962 3.13090 -0.00782 0.00746 -3.13701 3.14158 -0.00289 0.00001 0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00004 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 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-0.00007 -0.00014 -0.00024 -0.00013 0.00029 0.00004 0.00046 -0.00030 -0.00038 -0.00042 -0.00023 -0.00031 -0.00035 -0.00025 -0.00033 -0.00037 0.00015 0.00023 0.00013 0.00021 0.00014 0.00022 0.00026 0.00024 0.00026 0.00035 0.00034 0.00035 0.00041 0.00039 0.00041 0.00002 0.00007 0.00013 0.00018 -0.00006 -0.00013 -0.00016 -0.00023 -0.00002 0.00000 -0.00006 -0.00004 -0.00013 -0.00012 -0.00014 -0.00008 -0.00007 -0.00009 0.00008 0.00001 0.00015 0.00008 0.00026 0.00029 0.00029 0.00020 0.00022 0.00022 0.00042 0.00037 0.00032 0.00001 -0.00005 -0.00010 -0.00006 0.00000 -0.00008 -0.00002 0.00003 -0.00003 0.00010 0.00004 3.43549 2.73557 2.53702 2.26658 2.31112 2.77718 2.72837 2.58321 2.91299 2.92526 2.05851 2.90715 2.06219 2.05601 2.05790 2.05867 2.65937 2.65542 2.64188 2.84990 2.64010 2.84839 2.87890 2.62837 2.04923 2.62767 2.04934 2.06142 2.06172 2.07033 2.06111 2.06151 2.06864 2.05186 2.05102 2.04888 1.94998 2.07941 2.04326 2.16037 2.03275 1.96927 1.84347 1.81386 1.94774 1.85108 1.82313 1.91900 1.95226 1.93750 1.94345 1.88870 1.85876 1.87279 1.86505 1.95104 1.98257 1.92688 2.08113 2.07477 2.12709 2.15378 1.92220 2.20515 2.05767 2.12458 2.10093 2.06336 2.12032 2.09944 2.12332 2.10131 2.05802 2.11324 2.07743 2.09247 2.10925 2.08006 2.09384 1.94661 1.92768 1.95267 1.90148 1.86047 1.87189 1.94396 1.93192 1.94161 1.88903 1.87721 1.87753 1.91341 1.86851 1.85677 1.88349 1.99180 1.94605 2.09557 2.09372 2.09389 0.32937 -1.76238 2.45398 2.97858 -0.22806 -2.12350 2.06376 0.04916 1.03561 -1.06031 -3.07491 -1.80024 1.32105 1.32258 -1.83931 0.07710 -3.02951 -3.04608 0.13050 -2.02026 2.18291 0.08402 0.15708 -1.92294 2.26136 2.14451 0.06450 -2.03439 2.24958 -0.95944 0.03200 3.10617 -2.02357 1.05059 -0.28667 1.75363 -2.33482 1.78079 -2.46209 -0.26736 -2.39682 -0.35652 1.83821 -3.14106 -0.00011 0.02146 -3.12077 -3.13603 -0.00636 -0.01529 3.11438 -0.01312 3.13820 3.12910 -0.00277 0.88088 2.99811 -1.20127 -2.26136 -0.14413 1.93967 0.00051 -3.13374 -3.12931 0.01963 0.81956 2.92211 -1.27458 -2.33420 -0.23164 1.85485 -1.66915 0.36017 2.53360 1.43792 -2.81595 -0.64252 -0.00096 -3.13962 3.13082 -0.00784 0.00749 -3.13704 -3.14151 -0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.001261 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.547763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 18 8 10 10 13 6 9 13 7 10 20 8 21 22 23 24 11 12 14 16 15 17 18 19 25 19 26 27 28 29 30 31 32 33 34 35 1.818 1.4476 1.3425 1.1994 1.223 1.4696 1.4438 1.3669 1.5415 1.548 1.0893 1.5384 1.0913 1.088 1.089 1.0894 1.4073 1.4052 1.398 1.5081 1.3971 1.5073 1.5234 1.3909 1.0844 1.3905 1.0845 1.0909 1.091 1.0956 1.0907 1.0909 1.0947 1.0858 1.0854 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 9 5 5 5 7 7 10 6 6 6 8 8 21 2 2 2 7 7 23 5 5 11 2 2 3 9 9 14 9 9 15 4 4 5 11 11 19 12 12 19 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 13 13 33 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 9 13 13 7 10 20 10 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 12 12 3 6 6 14 16 16 15 17 17 5 18 18 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 15 35 35 111.7252 119.1427 117.0717 123.7775 116.469 112.8274 105.6241 103.9259 111.5978 106.0604 104.4566 109.9476 111.8626 111.0086 111.3551 108.211 106.4973 107.3034 106.8606 111.7888 113.5931 110.4001 119.2363 118.8785 121.8747 123.4047 110.1333 126.3437 117.8968 121.7253 120.3778 118.2213 121.484 120.2912 121.662 120.3983 117.9098 121.0786 119.0283 119.8907 120.8517 119.1781 119.9688 111.5304 110.4496 111.8802 108.9467 106.5976 107.251 111.3809 110.6914 111.2478 108.2319 107.5565 107.5732 109.6257 107.0608 106.382 107.9203 114.1233 111.4995 120.0667 119.9621 119.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 11 11 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 4 4 4 5 5 5 11 11 25 25 12 12 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 7 23 24 3 6 7 10 20 7 10 20 11 12 11 12 4 18 4 18 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 2 23 24 2 23 24 2 23 24 14 16 14 16 15 17 15 17 19 25 19 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 1 33 34 1 33 34 15 35 15 35 14 35 14 18.8827 -100.9677 140.6136 170.6627 -13.0694 -121.6715 118.244 2.815 59.3232 -60.7613 -176.1903 -103.1484 75.6945 75.786 -105.3711 4.425 -173.5946 -174.5297 7.4506 -115.7351 125.0933 4.8382 9.013 -110.1587 129.5862 122.8861 3.7144 -116.5407 128.883 -54.9851 1.8263 177.9582 -115.95 60.1819 -16.4396 100.4618 -133.7903 102.0117 -141.0869 -15.339 -137.3508 -20.4494 105.2985 -179.9711 -0.01 1.222 -178.8169 -179.6779 -0.3571 -0.8669 178.454 -0.7509 179.8053 179.2875 -0.1563 50.4783 171.7857 -68.8197 -129.5615 -8.2541 111.1405 0.0245 -179.5506 -179.3048 1.1201 46.9422 167.4081 -73.0446 -133.7508 -13.2849 106.2624 -95.6596 20.6152 145.1462 82.3862 -161.339 -36.8081 -0.0516 -179.8871 179.3875 -0.448 0.4273 -179.7372 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460005394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.60769999999985 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5.938514 5.788630 0.000000 2.365631 5.772387 4.923617 3.239714 2.705571 4.154796 5.053098 5.813487 2.597509 4.808725 2.678551 3.438909 2.202376 3.534219 4.135014 2.910975 4.256391 1.085364 4.176532 4.659731 5.875462 4.719110 5.647552 6.879059 4.125124 5.015938 3.572849 3.701284 2.294025 3.889358 4.968607 4.989151 1.794659 0.000000 6.083843 8.394449 7.105436 7.366480 5.302944 6.150051 7.241536 8.540055 3.859201 7.166926 3.407248 3.404225 6.171970 2.148581 2.148338 4.670020 4.667075 5.903160 1.084221 5.626172 7.353869 7.233412 8.974351 9.336776 2.472796 2.473868 5.393373 4.664637 5.292274 5.414283 4.675932 5.241936 6.851530 5.077820 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1637,2.9696,-.7056;3.6647,-.8658,.2099;2.2326,-2.2153,-.8586;1.7712,1.2032,-1.2017;.278,-.0317,-.0335;1.376,-.5875,.7699;2.1988,.4189,1.5984;3.6114,.3506,.993;-1.0673,-.5049,.1916;2.4367,-1.3194,-.0876;-1.637,-1.415,-.7181;-1.7616,-.0602,1.3294;.6076,.9018,-.9761;-2.9414,-1.8544,-.4735;-3.06,-.5321,1.5374;-.879,-1.9102,-1.9241;-1.1302,.8882,2.3163;-.5268,1.5991,-1.7162;-3.6485,-1.4185,.6421;.9209,-1.3495,1.4014;2.2078,.1181,2.6474;1.7895,1.425,1.5366;3.801,1.1811,.3145;4.4025,.2813,1.7387;-3.3995,-2.5534,-1.1645;-3.6128,-.1933,2.4067;.1109,-2.2787,-1.6513;-1.4309,-2.7106,-2.419;-.7246,-1.1166,-2.6635;-.647,1.725,1.8103;-1.8803,1.2894,2.9993;-.3693,.3836,2.9203;-.1165,2.0352,-2.622;-1.3755,.9581,-1.9325;-4.6587,-1.7724,.8152; 0.4724452 0.3002471 0.2562985 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 2.98D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 -1.25201467e+00 1.96582183e-01 1.35378440e+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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004791667 -0.009170352 -0.005221221 0.014352010 0.003452784 0.002834775 -0.003487466 0.008921682 0.009636094 0.016056797 -0.005422023 0.002566236 0.000080469 -0.001332522 0.001056807 -0.000574816 0.004452524 -0.006112178 -0.001693339 -0.003582301 -0.005601965 0.002870118 -0.010589718 -0.008543730 -0.003739436 0.002458677 -0.001216711 -0.005700653 0.000761367 -0.001967211 0.000853420 0.001133936 0.003028726 0.000307116 -0.001637946 -0.002458055 -0.009163265 0.000366385 0.002553852 -0.002559721 0.003210260 0.003091749 -0.003153580 -0.001331979 -0.003839529 0.001912917 0.002499945 0.003523800 0.000782621 -0.003281712 -0.003298746 -0.000189121 0.005421611 0.008606383 -0.004904301 0.001691124 -0.000631072 0.000619664 0.000117288 0.001165876 0.000132830 0.000646417 -0.000835524 -0.000436865 -0.000012474 0.001800979 -0.000591423 0.000149260 0.002634540 0.001013079 0.001329427 -0.000160793 -0.000405933 0.000808098 0.000893982 -0.000622471 -0.000463674 -0.001022205 0.002601170 -0.000389205 -0.001254360 -0.001291373 0.001212791 0.000646880 0.000607502 -0.001963528 0.000372697 0.001107466 -0.000472997 0.001195489 -0.001491248 -0.000447709 -0.000836540 0.001553161 0.001036820 -0.000386782 0.001406883 -0.000416392 -0.000817102 0.000050791 0.000304645 -0.001197059 -0.001511335 0.000539492 -0.000208082 0.016056797 0.003890949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1284.06716231180 -1284.06716481523 -0.000002503427 -1284.06716479870 0.000000016536 -1284.06716485177 -0.000000053072 -1284.06716485444 -0.000000002678 -1284.06716485488 -0.000000000439 -1284.06716485498 -0.000000000091 -1284.06716485497 0.000000000005 -1284.06716485491 0.000000000063 -1284.06716485 9 1.279590355783e+03 -6.352252777475e+03 2.119686042371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT31839.200S 2022-07-11T16:18:28.000 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.075330 -0.034000 -0.283821 -0.231971 0.426657 0.008486 -0.071011 -0.429828 -0.518767 0.060994 -0.082230 0.163386 0.281308 -0.030476 0.147554 -0.509984 -0.536506 -0.938970 -0.282382 0.210509 0.170598 0.202163 0.198026 0.161064 0.119200 0.117432 0.220041 0.144117 0.159812 0.160576 0.150593 0.167161 0.242705 0.234689 0.127545 -0.00000 -101.55736 -19.17509 -19.11764 -19.11662 -14.37443 -10.30971 -10.30119 -10.25162 -10.24864 -10.23953 -10.22963 -10.20527 -10.20374 -10.19939 -10.19095 -10.18745 -10.18674 -10.18293 -10.17111 -9.47168 -7.23656 -7.22639 -7.22603 -1.11839 -1.07226 -1.03896 -0.97302 -0.87654 -0.87187 -0.81582 -0.80373 -0.77437 -0.75021 -0.72347 -0.70893 -0.69707 -0.65530 -0.63655 -0.60232 -0.59149 -0.56289 -0.55384 -0.52419 -0.51334 -0.50241 -0.49120 -0.48983 -0.47468 -0.46272 -0.45341 -0.44576 -0.44549 -0.43780 -0.43639 -0.43229 -0.42384 -0.42047 -0.41765 -0.40138 -0.39482 -0.39040 -0.37202 -0.36952 -0.36654 -0.36389 -0.36202 -0.32786 -0.31620 -0.30935 -0.30153 -0.28806 -0.27506 -0.26090 -0.26052 -0.04900 -0.03477 -0.02816 -0.01820 -0.00490 -0.00150 0.00466 0.01080 0.01660 0.02327 0.03161 0.03365 0.03792 0.04435 0.04483 0.04958 0.05784 0.06013 0.06646 0.06873 0.07322 0.07871 0.07970 0.08503 0.08619 0.09297 0.09882 0.10134 0.10319 0.11210 0.11509 0.11602 0.12002 0.12488 0.12506 0.13052 0.13373 0.13714 0.13855 0.14215 0.14401 0.15223 0.15336 0.15694 0.16238 0.16456 0.16556 0.16827 0.17224 0.17364 0.17762 0.18126 0.18562 0.18883 0.19051 0.19149 0.19857 0.20100 0.20593 0.20701 0.20835 0.21324 0.21651 0.21792 0.22221 0.22625 0.23158 0.23508 0.23727 0.24107 0.24657 0.25316 0.25323 0.25708 0.25883 0.26138 0.26497 0.27228 0.27525 0.28152 0.28237 0.28997 0.29303 0.29928 0.30308 0.31105 0.31264 0.31664 0.31764 0.32199 0.33142 0.33360 0.34119 0.34406 0.34770 0.34940 0.35358 0.36074 0.36700 0.37301 0.38000 0.38340 0.39314 0.39670 0.40136 0.40473 0.41173 0.41954 0.42337 0.43682 0.44415 0.45241 0.45953 0.46507 0.46716 0.47747 0.48712 0.49809 0.50182 0.50602 0.50943 0.51418 0.51966 0.52990 0.53808 0.54165 0.54970 0.56033 0.56679 0.57627 0.58213 0.58511 0.58809 0.60097 0.60619 0.61669 0.62429 0.62935 0.63669 0.64213 0.64448 0.65101 0.65403 0.67158 0.67699 0.68525 0.68838 0.69214 0.69744 0.70039 0.70502 0.70855 0.71126 0.71926 0.72306 0.72703 0.73126 0.73515 0.73996 0.74352 0.75698 0.75865 0.77131 0.78083 0.78510 0.78631 0.80858 0.82230 0.82393 0.83933 0.84445 0.84890 0.86418 0.87120 0.89372 0.90281 0.91779 0.91952 0.93121 0.94581 0.95307 0.95554 0.96287 0.97756 0.98602 1.00249 1.00617 1.01284 1.02145 1.03455 1.04172 1.04878 1.05703 1.06526 1.07117 1.10373 1.11731 1.12555 1.14065 1.14614 1.15418 1.16744 1.18292 1.19048 1.20954 1.22855 1.24093 1.24653 1.25012 1.26057 1.27766 1.28680 1.29164 1.30333 1.32093 1.32319 1.34125 1.34661 1.35574 1.37608 1.38399 1.40253 1.40953 1.42444 1.44638 1.45625 1.47952 1.48840 1.49798 1.50842 1.51198 1.52042 1.52789 1.53751 1.54463 1.54908 1.55977 1.56318 1.57298 1.57536 1.58655 1.59583 1.59641 1.60732 1.62187 1.63374 1.64200 1.65221 1.66262 1.66697 1.68236 1.68488 1.69816 1.69978 1.70238 1.71761 1.72533 1.73993 1.74475 1.75342 1.75990 1.77295 1.78233 1.80018 1.80524 1.81233 1.82940 1.83738 1.83914 1.84921 1.85835 1.86967 1.88959 1.89582 1.90211 1.91174 1.91748 1.92479 1.93879 1.94376 1.94715 1.98291 1.99517 2.00958 2.02902 2.05224 2.05667 2.06576 2.07625 2.09286 2.10696 2.11902 2.13099 2.14115 2.16313 2.17369 2.18627 2.19694 2.21750 2.22095 2.23682 2.25092 2.26421 2.28963 2.30036 2.31762 2.35039 2.36451 2.38919 2.39502 2.41550 2.41794 2.44537 2.45456 2.46532 2.47512 2.48169 2.50034 2.50839 2.52375 2.52889 2.53796 2.55935 2.56021 2.57340 2.59118 2.59817 2.60787 2.63055 2.63317 2.65157 2.66139 2.67506 2.68806 2.70333 2.70543 2.71787 2.72505 2.74016 2.74136 2.75233 2.76284 2.77047 2.78428 2.80121 2.80972 2.81754 2.83123 2.83751 2.84765 2.85783 2.87534 2.88053 2.89526 2.90984 2.92435 2.93705 2.94424 2.97074 2.98105 3.00246 3.01755 3.03403 3.05560 3.05854 3.07440 3.11178 3.13938 3.14164 3.18260 3.19843 3.20927 3.22459 3.25080 3.25383 3.26391 3.32364 3.33925 3.36484 3.39023 3.41624 3.43293 3.46210 3.49348 3.55651 3.56472 3.59616 3.60222 3.67801 3.71031 3.73698 3.76701 3.78926 3.80488 3.82486 3.83814 3.86713 3.92757 3.95394 3.98749 4.01316 4.04608 4.09126 4.09359 4.11996 4.12543 4.17339 4.25330 4.28766 4.33441 4.34574 4.84452 4.90560 5.01772 5.04265 5.08668 5.14671 5.22079 5.29432 5.37451 5.61042 5.82115 5.89242 9.81593 23.61228 23.80115 23.82084 23.83871 23.85876 23.90382 23.91713 23.93706 23.94707 23.97491 24.00529 24.06908 24.09199 24.17582 25.97390 26.11543 26.54740 35.59512 49.90718 50.03051 50.05337 215.81860 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.059623 -0.046284 -0.275389 -0.238478 0.400458 0.030654 -0.060548 -0.427205 -0.475534 0.049894 -0.056826 0.157535 0.244178 -0.092872 0.100519 -0.512235 -0.539493 -0.860561 -0.268121 0.208773 0.170409 0.202795 0.206588 0.165801 0.121040 0.118997 0.225135 0.144927 0.158031 0.164436 0.151427 0.167153 0.241972 0.234188 0.129012 -0.00000 -1.17386653e+00 2.37926434e-01 1.28842837e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9837 0.6047 3.2749 4.4713 -121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392 -0.9294 -9.1430 10.0724 10.7062 10.5584 0.6392 -10.0975 8.4299 -7.4780 -10.1744 11.7476 39.1177 1.3109 8.8822 4.9859 -11.6964 -3363.6585 -1870.8081 -1195.9565 139.9091 47.7547 21.4704 17.2389 14.7878 -15.2092 -906.2650 -744.6682 -499.3912 9.9274 36.5425 -15.0162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1284.0671649 8.516E-9 1.555E-5 -1.4455448,-6.8192529,8.2647978,-7.7315096,-7.625307,0.4654164 C01 [X(C14H16Cl1N1O3)] -1.2351294 -0.2039541 -1.2359115 -0.000002324 -0.000014408 0.000003336 0.000045550 -0.000006508 0.000008539 0.000017449 -0.000042919 -0.000031942 -0.000016770 -0.000002457 -0.000011024 0.000023560 -0.000024249 -0.000022583 0.000012546 -0.000006117 0.000026759 -0.000011759 0.000010374 -0.000033599 0.000020899 -0.000018816 -0.000006529 0.000003380 0.000014957 0.000002171 -0.000071424 0.000051400 0.000012217 -0.000003138 -0.000000041 0.000010103 -0.000007049 -0.000002697 -0.000015421 0.000005655 0.000018438 0.000053747 -0.000011784 -0.000003494 -0.000009502 -0.000003789 -0.000005875 0.000002028 0.000006238 0.000020462 0.000007412 0.000003467 -0.000006122 -0.000017432 -0.000003794 -0.000011511 -0.000005015 0.000010587 -0.000000333 0.000007470 0.000000114 0.000005322 -0.000000037 0.000002205 -0.000006634 0.000009120 0.000000195 0.000005201 0.000012356 -0.000003637 0.000004595 -0.000002802 -0.000006696 0.000007055 0.000002238 -0.000004473 0.000004554 -0.000000549 -0.000003255 0.000002529 -0.000000510 -0.000009932 0.000000041 0.000007602 0.000002850 -0.000004826 -0.000003180 -0.000005391 0.000005924 -0.000000313 -0.000004077 0.000006369 -0.000003306 0.000003324 0.000006236 0.000002174 -0.000001569 -0.000001752 0.000006620 0.000000321 0.000000756 -0.000012477 0.000012537 -0.000006989 0.000000582 -0.000000017 0.000001535 0.000001746 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1105,-2.9766,.6478;3.6713,.8839,-.398;2.2938,2.2038,.7743;1.8466,-1.2229,1.0481;.2996,.0421,-.0131;1.3579,.6196,-.8536;2.1387,-.3639,-1.7476;3.579,-.3112,-1.2097;-1.0546,.5206,-.16;2.4596,1.3289,-.0293;-1.5787,1.4059,.8001;-1.8036,.1062,-1.2743;.6737,-.916,.8872;-2.8931,1.8511,.6308;-3.1102,.5829,-1.4065;-.7627,1.8691,1.9808;-1.2216,-.8153,-2.3155;-.4241,-1.6333,1.6625;-3.6538,1.4449,-.4604;.8734,1.398,-1.4418;2.0971,-.0353,-2.7874;1.732,-1.3715,-1.6929;3.8005,-1.1594,-.5637;4.3331,-.2217,-1.9908;-3.3165,2.5312,1.3616;-3.7048,.2672,-2.2567;.213,2.2451,1.6703;-1.2894,2.6558,2.523;-.5734,1.0561,2.6904;-.7152,-1.665,-1.8561;-2.0042,-1.1985,-2.9719;-.4905,-.2945,-2.942;.0292,-2.0932,2.5354;-1.2608,-.9986,1.9367;-4.6708,1.8028,-.5748; Gaussian 16 GINC-ESTREMERA APULGAR Optimization ofurace CONF3 gas EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1105,-2.9766,.6478;3.6713,.8839,-.398;2.2938,2.2038,.7743;1.8466,-1.2229,1.0481;.2996,.0421,-.0131;1.3579,.6196,-.8536;2.1387,-.3639,-1.7476;3.579,-.3112,-1.2097;-1.0546,.5206,-.16;2.4596,1.3289,-.0293;-1.5787,1.4059,.8001;-1.8036,.1062,-1.2743;.6737,-.916,.8872;-2.8931,1.8511,.6308;-3.1102,.5829,-1.4065;-.7627,1.8691,1.9808;-1.2216,-.8153,-2.3155;-.4241,-1.6333,1.6625;-3.6538,1.4449,-.4604;.8734,1.398,-1.4418;2.0971,-.0353,-2.7874;1.732,-1.3715,-1.6929;3.8005,-1.1594,-.5637;4.3331,-.2217,-1.9908;-3.3165,2.5312,1.3616;-3.7048,.2672,-2.2567;.213,2.2451,1.6703;-1.2894,2.6558,2.523;-.5734,1.0561,2.6904;-.7152,-1.665,-1.8561;-2.0042,-1.1985,-2.9719;-.4905,-.2945,-2.942;.0292,-2.0932,2.5354;-1.2608,-.9986,1.9367;-4.6708,1.8028,-.5748; Optimization ofurace CONF3 gas 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/gas/CONF3/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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 18 8 10 10 13 6 9 13 7 10 20 8 21 22 23 24 11 12 14 16 15 17 18 19 25 19 26 27 28 29 30 31 32 33 34 35 1.818 1.4476 1.3425 1.1994 1.223 1.4696 1.4438 1.3669 1.5415 1.548 1.0893 1.5384 1.0913 1.088 1.089 1.0894 1.4073 1.4052 1.398 1.5081 1.3971 1.5073 1.5234 1.3909 1.0844 1.3905 1.0845 1.0909 1.091 1.0956 1.0907 1.0909 1.0947 1.0858 1.0854 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 6 6 9 5 5 5 7 7 10 6 6 6 8 8 21 2 2 2 7 7 23 5 5 11 2 2 3 9 9 14 9 9 15 4 4 5 11 11 19 12 12 19 11 11 11 27 27 28 12 12 12 30 30 31 1 1 1 13 13 33 14 14 15 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 9 13 13 7 10 20 10 20 20 8 21 22 21 22 22 7 23 24 23 24 24 11 12 12 3 6 6 14 16 16 15 17 17 5 18 18 19 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 34 33 34 34 15 35 35 111.7252 119.1427 117.0717 123.7775 116.469 112.8274 105.6241 103.9259 111.5978 106.0604 104.4566 109.9476 111.8626 111.0086 111.3551 108.211 106.4973 107.3034 106.8606 111.7888 113.5931 110.4001 119.2363 118.8785 121.8747 123.4047 110.1333 126.3437 117.8968 121.7253 120.3778 118.2213 121.484 120.2912 121.662 120.3983 117.9098 121.0786 119.0283 119.8907 120.8517 119.1781 119.9688 111.5304 110.4496 111.8802 108.9467 106.5976 107.251 111.3809 110.6914 111.2478 108.2319 107.5565 107.5732 109.6257 107.0608 106.382 107.9203 114.1233 111.4995 120.0667 119.9621 119.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 8 8 9 9 9 13 13 13 6 6 13 13 6 6 9 9 5 5 5 10 10 10 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 5 5 12 12 5 5 11 11 9 9 16 16 9 9 9 14 14 14 9 9 17 17 9 9 9 15 15 15 4 4 4 5 5 5 11 11 25 25 12 12 26 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 23 24 3 6 7 10 20 7 10 20 11 12 11 12 4 18 4 18 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 2 23 24 2 23 24 2 23 24 14 16 14 16 15 17 15 17 19 25 19 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 1 33 34 1 33 34 15 35 15 35 14 35 14 35 18.8827 -100.9677 140.6136 170.6627 -13.0694 -121.6715 118.244 2.815 59.3232 -60.7613 -176.1903 -103.1484 75.6945 75.786 -105.3711 4.425 -173.5946 -174.5297 7.4506 -115.7351 125.0933 4.8382 9.013 -110.1587 129.5862 122.8861 3.7144 -116.5407 128.883 -54.9851 1.8263 177.9582 -115.95 60.1819 -16.4396 100.4618 -133.7903 102.0117 -141.0869 -15.339 -137.3508 -20.4494 105.2985 -179.9711 -0.01 1.222 -178.8169 -179.6779 -0.3571 -0.8669 178.454 -0.7509 179.8053 179.2875 -0.1563 50.4783 171.7857 -68.8197 -129.5615 -8.2541 111.1405 0.0245 -179.5506 -179.3048 1.1201 46.9422 167.4081 -73.0446 -133.7508 -13.2849 106.2624 -95.6596 20.6152 145.1462 82.3862 -161.339 -36.8081 -0.0516 -179.8871 179.3875 -0.448 0.4273 -179.7372 179.9991 -0.1654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00203 0.00231 0.00271 0.00540 0.00667 0.01080 0.01466 0.01695 0.01900 0.01937 0.02170 0.02391 0.02411 0.02432 0.02647 0.02751 0.03080 0.03502 0.03971 0.04280 0.04682 0.04837 0.05120 0.05336 0.05613 0.05710 0.05811 0.05872 0.05989 0.06189 0.06697 0.07735 0.08927 0.09371 0.09500 0.11041 0.11329 0.12114 0.12167 0.12417 0.12483 0.12535 0.13669 0.14727 0.15049 0.15368 0.15691 0.16091 0.18537 0.18665 0.19256 0.19355 0.19435 0.19715 0.20288 0.20895 0.21389 0.22028 0.22465 0.24084 0.24468 0.25311 0.26288 0.26723 0.27222 0.28952 0.30836 0.31180 0.31204 0.32815 0.33005 0.33377 0.33643 0.33814 0.33888 0.34036 0.34317 0.34472 0.34601 0.34943 0.35069 0.35350 0.35391 0.35534 0.35669 0.35918 0.36965 0.38296 0.39961 0.44551 0.46062 0.47524 0.48510 0.50386 0.52359 0.57342 0.79871 0.88527 Angle between quadratic step and forces= 80.53 degrees. 1 2 0.00056515 0.00000027 0.00000025 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 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 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 3.43554 2.73559 2.53695 2.26662 2.31113 2.77719 2.72831 2.58315 2.91297 2.92528 2.05850 2.90712 2.06222 2.05603 2.05791 2.05868 2.65934 2.65538 2.64187 2.84988 2.64010 2.84838 2.87889 2.62839 2.04922 2.62769 2.04934 2.06143 2.06174 2.07033 2.06112 2.06153 2.06866 2.05187 2.05104 2.04888 1.94997 2.07943 2.04329 2.16033 2.03277 1.96921 1.84349 1.81385 1.94775 1.85110 1.82311 1.91895 1.95237 1.93747 1.94351 1.88864 1.85873 1.87280 1.86507 1.95108 1.98257 1.92685 2.08107 2.07482 2.12711 2.15382 1.92219 2.20511 2.05769 2.12451 2.10099 2.06335 2.12030 2.09948 2.12340 2.10135 2.05791 2.11322 2.07744 2.09249 2.10926 2.08005 2.09385 1.94657 1.92771 1.95268 1.90148 1.86048 1.87188 1.94396 1.93193 1.94164 1.88900 1.87721 1.87751 1.91333 1.86856 1.85672 1.88356 1.99183 1.94603 2.09556 2.09373 2.09389 0.32956 -1.76222 2.45417 2.97863 -0.22810 -2.12357 2.06375 0.04913 1.03539 -1.06048 -3.07510 -1.80028 1.32112 1.32271 -1.83907 0.07723 -3.02980 -3.04612 0.13004 -2.01996 2.18329 0.08444 0.15731 -1.92263 2.26171 2.14477 0.06483 -2.03402 2.24943 -0.95967 0.03188 3.10596 -2.02371 1.05037 -0.28692 1.75339 -2.33508 1.78044 -2.46243 -0.26772 -2.39722 -0.35691 1.83781 -3.14109 -0.00017 0.02133 -3.12094 -3.13597 -0.00623 -0.01513 3.11461 -0.01311 3.13819 3.12916 -0.00273 0.88101 2.99823 -1.20113 -2.26128 -0.14406 1.93977 0.00043 -3.13375 -3.12946 0.01955 0.81930 2.92182 -1.27487 -2.33439 -0.23186 1.85463 -1.66957 0.35980 2.53328 1.43791 -2.81590 -0.64242 -0.00090 -3.13962 3.13090 -0.00782 0.00746 -3.13701 3.14158 -0.00289 0.00001 0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00004 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00000 -0.00001 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 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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2.06363 0.04906 1.03562 -1.06032 -3.07490 -1.80044 1.32097 1.32225 -1.83952 0.07718 -3.02941 -3.04588 0.13072 -2.02045 2.18264 0.08374 0.15687 -1.92323 2.26106 2.14431 0.06421 -2.03468 2.24958 -0.95942 0.03204 3.10623 -2.02356 1.05062 -0.28637 1.75395 -2.33451 1.78122 -2.46164 -0.26692 -2.39639 -0.35607 1.83865 -3.14097 -0.00002 0.02144 -3.12080 -3.13617 -0.00642 -0.01531 3.11444 -0.01307 3.13829 3.12916 -0.00266 0.87974 2.99694 -1.20257 -2.26251 -0.14532 1.93836 0.00054 -3.13373 -3.12936 0.01955 0.82028 2.92284 -1.27385 -2.33339 -0.23083 1.85567 -1.66947 0.35982 2.53326 1.43758 -2.81632 -0.64288 -0.00100 -3.13964 3.13074 -0.00790 0.00748 -3.13707 -3.14149 -0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.002847 0.000565 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.195904e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 74 74 1668.9552543015 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 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5.200846 5.664605 3.725675 4.668079 5.990171 7.067650 2.403297 5.418427 1.398019 2.803821 4.521543 0.000000 4.570399 6.862634 6.048629 5.818493 3.723004 4.502282 5.344496 6.751573 2.404780 5.785763 2.809227 1.397080 4.671747 2.409570 0.000000 5.037676 5.127376 3.303040 4.151932 2.905530 3.753948 5.225457 5.812400 2.546905 3.836074 1.508094 3.845414 3.318999 2.522139 4.317211 0.000000 3.669425 5.523076 5.569561 4.570954 2.889726 3.293924 3.437742 4.952078 2.541404 4.834816 3.842998 1.507297 3.722890 4.310994 2.519544 5.086744 0.000000 1.818009 5.230183 4.785361 2.387920 2.477686 3.818709 4.450706 5.101300 2.891150 4.466871 3.363578 3.681589 1.523443 4.393339 4.641699 3.533092 4.138881 0.000000 5.219736 7.346823 6.121656 6.296550 4.218726 5.094392 6.203375 7.480608 2.774986 6.129661 2.428283 2.424420 5.110473 1.390886 1.390512 3.807612 3.803351 4.940956 0.000000 5.238234 3.030195 2.752801 3.743742 2.051514 1.089312 2.190640 3.208732 2.475831 2.125062 3.322514 2.977124 3.289212 4.322889 4.066247 3.822686 3.170355 4.528755 4.632586 0.000000 5.544402 3.005294 4.211613 4.022918 3.306585 2.171366 1.091278 2.182023 4.140684 3.098287 5.334719 4.186319 4.037910 6.336015 5.422660 5.877164 3.441673 5.358411 6.378024 2.315721 0.000000 4.016788 3.244138 4.380135 2.747398 2.621381 2.192937 1.088003 2.183885 3.700632 3.254116 4.988982 3.854758 2.825708 6.097235 5.229552 5.497376 3.069307 3.997062 6.201434 2.910427 1.765432 0.000000 5.374717 2.054084 3.920674 2.533702 3.742058 3.035728 2.190027 1.088998 5.153394 2.876735 6.113683 5.789065 3.455658 7.436041 7.176622 6.038998 5.330037 4.798790 7.896856 3.984964 3.018316 2.366243 0.000000 6.647158 2.048708 4.205664 4.052182 4.499995 3.294419 2.212454 1.089406 5.738493 3.124442 6.737103 6.187153 4.707114 7.961661 7.509463 6.790648 5.595821 6.162105 8.301282 3.859394 2.380986 2.859549 1.788796 0.000000 5.975954 7.391875 5.650488 6.391333 4.600250 5.514686 6.914379 7.889243 3.387403 6.061644 2.145147 3.888201 5.294345 1.084403 3.391292 2.709933 5.395322 5.079368 2.147973 5.167079 7.287602 7.074532 8.245016 8.794033 0.000000 5.068312 7.631556 6.994267 6.630122 4.595575 5.265258 5.899437 7.381331 3.388733 6.639811 3.893684 2.145967 5.518556 3.391953 1.084463 5.401645 2.709456 5.452941 2.148516 4.785607 5.833946 5.706218 7.824993 8.057138 4.285884 0.000000 5.483009 4.253275 2.265840 3.883631 2.773894 3.212936 4.711359 5.114598 2.816167 2.962237 2.161442 4.160856 3.289080 3.299047 4.824208 1.090862 5.225994 3.930459 4.486960 3.292194 5.349836 5.167033 5.426931 6.038532 3.554572 5.889157 0.000000 5.939047 6.023350 4.012691 5.201334 3.973471 4.749317 6.253699 6.814563 3.437023 4.725438 2.148119 4.602737 4.391723 2.607659 4.801379 1.091027 5.955254 4.459342 3.994743 4.688237 6.849177 6.566751 7.070436 7.763228 2.339602 5.863897 1.775720 0.000000 4.552299 5.252231 3.634524 3.707771 3.016555 4.059657 5.391489 5.858644 2.939961 4.082942 2.169352 4.258523 2.948903 3.202291 4.841840 1.095572 5.383488 2.883042 4.423528 4.391515 6.191085 5.515610 5.884670 6.900815 3.386173 5.907727 1.753006 1.760559 0.000000 2.854050 5.278658 5.562456 3.897724 2.709408 3.243817 3.138419 4.548755 2.787264 4.730755 4.151120 2.158766 3.164772 4.826100 3.315320 5.216698 1.090699 3.530791 4.500540 3.475292 3.381241 2.470115 4.724176 5.252377 5.893152 3.582071 5.346609 6.178688 5.300519 0.000000 4.130656 6.570549 6.639441 5.566784 3.949832 4.369917 4.399913 5.921577 3.429809 5.913688 4.603474 2.150357 4.705699 4.803092 2.616691 5.956536 1.090913 4.915666 4.001998 4.166952 4.267094 3.952813 6.284584 6.486822 5.866198 2.356154 6.190653 6.749874 6.260357 1.767553 0.000000 4.523803 5.018023 5.273008 4.716408 3.052238 2.934864 2.888602 4.422889 2.953336 4.452194 4.252007 2.160143 4.050279 4.810587 3.160826 5.384198 1.094685 4.795748 4.380729 2.641093 2.605131 2.767571 4.981696 4.917047 5.873079 3.334197 5.312056 6.261772 5.792729 1.763030 1.763390 0.000000 2.375376 5.543741 5.166669 2.504501 3.335878 4.539898 5.077880 5.459197 3.907994 4.918896 4.223823 4.765603 2.125510 5.265483 5.705798 4.078579 5.170064 1.085803 5.920983 5.359092 6.069912 4.615092 4.969813 6.520218 5.827318 6.517533 4.427626 4.928730 3.210260 4.474684 5.938514 5.788630 0.000000 2.365631 5.772387 4.923617 3.239714 2.705571 4.154796 5.053098 5.813487 2.597509 4.808725 2.678551 3.438909 2.202376 3.534219 4.135014 2.910975 4.256391 1.085364 4.176532 4.659731 5.875462 4.719110 5.647552 6.879059 4.125124 5.015938 3.572849 3.701284 2.294025 3.889358 4.968607 4.989151 1.794659 0.000000 6.083843 8.394449 7.105436 7.366480 5.302944 6.150051 7.241536 8.540055 3.859201 7.166926 3.407248 3.404225 6.171970 2.148581 2.148338 4.670020 4.667075 5.903160 1.084221 5.626172 7.353869 7.233412 8.974351 9.336776 2.472796 2.473868 5.393373 4.664637 5.292274 5.414283 4.675932 5.241936 6.851530 5.077820 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1637,2.9696,-.7056;3.6647,-.8658,.2099;2.2326,-2.2153,-.8586;1.7712,1.2032,-1.2017;.278,-.0317,-.0335;1.376,-.5875,.7699;2.1988,.4189,1.5984;3.6114,.3506,.993;-1.0673,-.5049,.1916;2.4367,-1.3194,-.0876;-1.637,-1.415,-.7181;-1.7616,-.0602,1.3294;.6076,.9018,-.9761;-2.9414,-1.8544,-.4735;-3.06,-.5321,1.5374;-.879,-1.9102,-1.9241;-1.1302,.8882,2.3163;-.5268,1.5991,-1.7162;-3.6485,-1.4185,.6421;.9209,-1.3495,1.4014;2.2078,.1181,2.6474;1.7895,1.425,1.5366;3.801,1.1811,.3145;4.4025,.2813,1.7387;-3.3995,-2.5534,-1.1645;-3.6128,-.1933,2.4067;.1109,-2.2787,-1.6513;-1.4309,-2.7106,-2.419;-.7246,-1.1166,-2.6635;-.647,1.725,1.8103;-1.8803,1.2894,2.9993;-.3693,.3836,2.9203;-.1165,2.0352,-2.622;-1.3755,.9581,-1.9325;-4.6587,-1.7724,.8152; 0.4724452 0.3002471 0.2562985 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 2.98D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.06716485489 -1284.06716485482 0.000000000067 -1284.06716485 2 1.279590355910e+03 -6.352252776497e+03 2.119686041267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10802 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231756. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 1.90D+02 5.64D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 4.52D+01 8.72D-01. 105 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 4.26D-01 6.38D-02. 105 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 1.66D-03 3.86D-03. 105 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 4.63D-06 2.01D-04. 99 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 7.55D-09 7.40D-06. 31 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 8.58D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 3.30D-14 1.00D-09 XBig12= 9.99D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 658 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.867 16.167 171.382 -7.039 18.416 173.168 303.133 28.338 263.778 -19.215 37.636 276.040 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22818S 2022-07-11T17:06:17.000 -101.55736 -19.17509 -19.11764 -19.11662 -14.37443 -10.30971 -10.30119 -10.25162 -10.24864 -10.23953 -10.22963 -10.20527 -10.20374 -10.19939 -10.19095 -10.18745 -10.18674 -10.18293 -10.17111 -9.47168 -7.23656 -7.22639 -7.22603 -1.11839 -1.07226 -1.03896 -0.97302 -0.87654 -0.87187 -0.81582 -0.80373 -0.77437 -0.75021 -0.72347 -0.70893 -0.69707 -0.65530 -0.63655 -0.60232 -0.59149 -0.56289 -0.55384 -0.52419 -0.51334 -0.50241 -0.49120 -0.48983 -0.47468 -0.46272 -0.45341 -0.44576 -0.44549 -0.43780 -0.43639 -0.43229 -0.42384 -0.42047 -0.41765 -0.40138 -0.39482 -0.39040 -0.37202 -0.36952 -0.36654 -0.36389 -0.36202 -0.32786 -0.31620 -0.30935 -0.30153 -0.28806 -0.27506 -0.26090 -0.26052 -0.04900 -0.03477 -0.02816 -0.01820 -0.00490 -0.00150 0.00466 0.01080 0.01660 0.02327 0.03161 0.03365 0.03792 0.04435 0.04483 0.04958 0.05784 0.06013 0.06646 0.06873 0.07322 0.07871 0.07970 0.08503 0.08619 0.09297 0.09882 0.10134 0.10319 0.11210 0.11509 0.11602 0.12002 0.12488 0.12506 0.13052 0.13373 0.13714 0.13855 0.14215 0.14401 0.15223 0.15336 0.15694 0.16238 0.16456 0.16556 0.16827 0.17224 0.17364 0.17762 0.18126 0.18562 0.18883 0.19051 0.19149 0.19857 0.20100 0.20593 0.20701 0.20835 0.21324 0.21651 0.21792 0.22221 0.22625 0.23158 0.23508 0.23727 0.24107 0.24657 0.25316 0.25323 0.25708 0.25883 0.26138 0.26497 0.27228 0.27525 0.28152 0.28237 0.28997 0.29303 0.29928 0.30308 0.31105 0.31264 0.31664 0.31764 0.32199 0.33142 0.33360 0.34119 0.34406 0.34770 0.34940 0.35358 0.36074 0.36700 0.37301 0.38000 0.38340 0.39314 0.39670 0.40136 0.40473 0.41173 0.41954 0.42337 0.43682 0.44415 0.45241 0.45953 0.46507 0.46716 0.47747 0.48712 0.49809 0.50182 0.50602 0.50943 0.51418 0.51966 0.52990 0.53808 0.54165 0.54970 0.56033 0.56679 0.57627 0.58213 0.58511 0.58809 0.60097 0.60619 0.61669 0.62429 0.62935 0.63669 0.64213 0.64448 0.65101 0.65403 0.67158 0.67699 0.68525 0.68838 0.69214 0.69744 0.70039 0.70502 0.70855 0.71126 0.71926 0.72306 0.72703 0.73126 0.73515 0.73996 0.74352 0.75698 0.75865 0.77131 0.78083 0.78510 0.78631 0.80858 0.82230 0.82393 0.83933 0.84445 0.84890 0.86418 0.87120 0.89372 0.90281 0.91779 0.91952 0.93121 0.94581 0.95307 0.95554 0.96287 0.97756 0.98602 1.00249 1.00617 1.01284 1.02145 1.03455 1.04172 1.04878 1.05703 1.06526 1.07117 1.10373 1.11731 1.12555 1.14065 1.14614 1.15418 1.16744 1.18292 1.19048 1.20954 1.22855 1.24093 1.24653 1.25012 1.26057 1.27766 1.28680 1.29164 1.30333 1.32093 1.32319 1.34125 1.34661 1.35574 1.37608 1.38399 1.40253 1.40953 1.42444 1.44638 1.45625 1.47952 1.48840 1.49798 1.50842 1.51198 1.52042 1.52789 1.53751 1.54463 1.54908 1.55977 1.56318 1.57298 1.57536 1.58655 1.59583 1.59641 1.60732 1.62187 1.63374 1.64200 1.65221 1.66262 1.66697 1.68236 1.68488 1.69816 1.69978 1.70238 1.71761 1.72533 1.73993 1.74475 1.75342 1.75990 1.77295 1.78233 1.80018 1.80524 1.81233 1.82940 1.83738 1.83914 1.84921 1.85835 1.86967 1.88959 1.89582 1.90211 1.91174 1.91748 1.92479 1.93879 1.94376 1.94715 1.98291 1.99517 2.00958 2.02902 2.05224 2.05667 2.06576 2.07625 2.09286 2.10696 2.11902 2.13099 2.14115 2.16313 2.17369 2.18627 2.19694 2.21750 2.22095 2.23682 2.25092 2.26421 2.28963 2.30036 2.31762 2.35039 2.36451 2.38919 2.39502 2.41550 2.41794 2.44537 2.45456 2.46532 2.47512 2.48169 2.50034 2.50839 2.52375 2.52889 2.53796 2.55935 2.56021 2.57340 2.59118 2.59817 2.60787 2.63055 2.63317 2.65157 2.66139 2.67506 2.68806 2.70333 2.70543 2.71787 2.72505 2.74016 2.74136 2.75233 2.76284 2.77047 2.78428 2.80121 2.80972 2.81754 2.83123 2.83751 2.84765 2.85783 2.87534 2.88053 2.89526 2.90984 2.92435 2.93705 2.94424 2.97074 2.98105 3.00246 3.01755 3.03403 3.05560 3.05854 3.07440 3.11178 3.13938 3.14164 3.18260 3.19843 3.20927 3.22459 3.25080 3.25383 3.26391 3.32364 3.33925 3.36484 3.39023 3.41624 3.43293 3.46210 3.49348 3.55651 3.56472 3.59616 3.60222 3.67801 3.71031 3.73698 3.76701 3.78926 3.80488 3.82486 3.83814 3.86713 3.92757 3.95394 3.98749 4.01316 4.04608 4.09126 4.09359 4.11996 4.12543 4.17339 4.25330 4.28766 4.33441 4.34574 4.84452 4.90560 5.01772 5.04265 5.08668 5.14671 5.22079 5.29432 5.37451 5.61042 5.82115 5.89242 9.81593 23.61228 23.80115 23.82084 23.83871 23.85876 23.90382 23.91713 23.93706 23.94707 23.97491 24.00529 24.06908 24.09199 24.17582 25.97390 26.11543 26.54740 35.59512 49.90718 50.03051 50.05337 215.81860 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.059623 -0.046284 -0.275389 -0.238478 0.400458 0.030654 -0.060548 -0.427205 -0.475534 0.049894 -0.056826 0.157535 0.244178 -0.092872 0.100519 -0.512235 -0.539493 -0.860561 -0.268121 0.208773 0.170409 0.202795 0.206588 0.165801 0.121040 0.118997 0.225135 0.144927 0.158031 0.164436 0.151427 0.167153 0.241972 0.234188 0.129012 -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 Cl O O O N C C C C C C C C C C C C C C 0.059623 -0.046284 -0.275389 -0.238478 0.400458 0.239427 0.312656 -0.054816 -0.475534 0.049894 -0.056826 0.157535 0.244178 0.028169 0.219515 0.015858 -0.056476 -0.384401 -0.139109 -0.00000 -1.17386682e+00 2.37926128e-01 1.28842778e+00 2.10866604e+02 1.61669888e+01 1.71381945e+02 -7.03946020e+00 1.84164434e+01 1.73167537e+02 -4.6785 -3.3011 -0.0012 -0.0011 0.0005 3.2421 38.1816 43.6424 68.0400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1790 43.6418 68.0399 79.6517 99.2086 116.0157 121.3974 130.3821 154.0459 178.4171 191.0520 198.4821 207.0658 222.8978 233.8489 267.6946 328.6150 346.3492 408.1506 419.6988 456.8688 496.7481 520.8192 530.8257 560.3538 563.1069 582.1080 616.3115 645.9188 682.4377 707.0574 741.4609 760.9584 768.8302 784.6996 796.3445 858.5188 873.4300 907.9650 932.4637 936.6768 955.8958 992.7502 998.0378 1015.7256 1019.1973 1048.1696 1057.9793 1065.2227 1065.9435 1083.0105 1121.5960 1130.3385 1180.7064 1191.2653 1201.5059 1242.6686 1245.6322 1257.3745 1274.4979 1282.1936 1287.7326 1298.5521 1314.4726 1336.1107 1347.4748 1411.2374 1421.3150 1434.2629 1438.5851 1460.8355 1473.6082 1486.8598 1492.5581 1493.5363 1495.4579 1510.9099 1516.1180 1518.3984 1626.4042 1629.4531 1717.1161 1834.8239 3021.6030 3029.8631 3064.8307 3080.6829 3084.2189 3090.7547 3101.9052 3118.5558 3120.4560 3122.8455 3125.3540 3141.0711 3159.6606 3169.0034 3184.7649 3189.6379 9.0664 6.4287 5.9179 3.9823 5.0830 3.4346 2.5284 1.7607 5.8081 2.2455 1.4453 3.2878 2.4480 5.9765 2.7915 3.6869 3.2381 3.1730 5.1458 4.1012 3.8138 3.9826 4.8742 3.1399 4.7567 5.1881 4.6772 5.1804 6.3337 6.5652 4.2148 4.2305 3.4717 4.8418 1.2207 6.5020 1.9516 4.9981 1.3056 2.6375 1.9312 2.9112 1.3511 3.5059 2.6332 1.6233 4.8607 1.6710 1.5736 1.5386 2.9927 2.0475 1.6872 1.5130 2.5989 1.2280 1.3839 1.8037 2.1268 1.2590 1.6445 2.3997 1.3342 5.7605 1.3854 2.0775 1.4553 1.2403 1.3856 1.7515 1.8738 1.1981 1.2118 1.1782 1.1150 1.1235 1.4447 1.3189 1.1177 6.8642 5.1829 10.3695 12.7636 1.0458 1.0427 1.0679 1.0580 1.0885 1.0920 1.0845 1.0561 1.1022 1.1027 1.1035 1.1078 1.0863 1.0910 1.0969 1.1127 0.0078 0.0072 0.0161 0.0149 0.0295 0.0272 0.0220 0.0176 0.0812 0.0421 0.0311 0.0763 0.0618 0.1749 0.0899 0.1557 0.2060 0.2243 0.5051 0.4256 0.4690 0.5790 0.7790 0.5213 0.8800 0.9693 0.9338 1.1593 1.5569 1.8015 1.2415 1.3703 1.1844 1.6862 0.4429 2.4294 0.8475 2.2465 0.6342 1.3512 0.9983 1.5673 0.7845 2.0575 1.6006 0.9935 3.1464 1.1020 1.0520 1.0300 2.0681 1.5175 1.2701 1.2428 2.1730 1.0445 1.2591 1.6489 1.9811 1.2049 1.5929 2.3446 1.3256 5.8643 1.4572 2.2225 1.7076 1.4763 1.6794 2.1357 2.3560 1.5329 1.5784 1.5464 1.4654 1.4804 1.9432 1.7862 1.5183 10.6978 8.1078 18.0139 25.3169 5.6258 5.6398 5.9100 5.9163 6.1003 6.1462 6.1482 6.0514 6.3234 6.3360 6.3505 6.4400 6.3896 6.4556 6.5548 6.6697 0.3735 5.0139 1.4993 0.6659 0.8108 0.7190 2.2029 1.7081 1.2378 0.7550 3.9971 1.5089 4.5365 1.7132 0.4611 0.5933 1.1549 17.3369 10.9972 2.8433 18.6564 0.8618 1.5763 0.2749 4.9395 3.6823 3.2795 11.5095 12.8350 23.2577 5.2230 9.2514 5.2045 1.1856 37.8461 0.7451 2.1499 1.8779 0.0972 2.8307 8.0552 7.4411 0.3653 4.2579 22.5110 2.9486 59.7460 1.2117 8.6547 1.1007 1.5578 13.5036 15.0867 51.4771 185.5589 1.8488 34.6355 57.7767 1.8957 1.5987 0.7941 17.5245 15.4485 2.8639 10.6742 72.2475 21.5626 1.9034 23.9642 44.4051 9.7265 38.5369 4.1717 7.0907 15.8597 0.3756 18.4726 22.9021 30.4168 3.4705 0.5324 346.0272 340.2017 23.7858 22.7242 14.5232 47.7597 27.1108 12.2632 2.7227 4.8510 10.3007 9.7893 2.2832 17.6924 0.0584 16.1828 19.3065 0.7363 0.31 0.23 -0.01 -0.05 0.04 -0.00 -0.05 -0.05 0.11 -0.08 -0.07 -0.10 -0.06 0.00 0.00 -0.04 0.05 0.02 -0.04 0.11 -0.06 -0.05 0.09 -0.08 -0.04 -0.05 0.00 -0.05 0.01 0.05 -0.01 -0.06 -0.01 -0.05 -0.11 0.02 -0.07 -0.03 -0.04 0.03 -0.15 0.01 -0.01 -0.19 0.04 -0.01 0.03 -0.05 -0.09 -0.07 0.01 -0.09 0.01 0.03 0.03 -0.22 0.04 -0.03 0.09 0.07 -0.02 0.17 -0.04 -0.06 0.10 -0.11 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 265.60769999999985 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ofurace CONF3 gas 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter 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4.380729 2.641093 2.605131 2.767571 4.981696 4.917047 5.873079 3.334197 5.312056 6.261772 5.792729 1.763030 1.763390 0.000000 2.375376 5.543741 5.166669 2.504501 3.335878 4.539898 5.077880 5.459197 3.907994 4.918896 4.223823 4.765603 2.125510 5.265483 5.705798 4.078579 5.170064 1.085803 5.920983 5.359092 6.069912 4.615092 4.969813 6.520218 5.827318 6.517533 4.427626 4.928730 3.210260 4.474684 5.938514 5.788630 0.000000 2.365631 5.772387 4.923617 3.239714 2.705571 4.154796 5.053098 5.813487 2.597509 4.808725 2.678551 3.438909 2.202376 3.534219 4.135014 2.910975 4.256391 1.085364 4.176532 4.659731 5.875462 4.719110 5.647552 6.879059 4.125124 5.015938 3.572849 3.701284 2.294025 3.889358 4.968607 4.989151 1.794659 0.000000 6.083843 8.394449 7.105436 7.366480 5.302944 6.150051 7.241536 8.540055 3.859201 7.166926 3.407248 3.404225 6.171970 2.148581 2.148338 4.670020 4.667075 5.903160 1.084221 5.626172 7.353869 7.233412 8.974351 9.336776 2.472796 2.473868 5.393373 4.664637 5.292274 5.414283 4.675932 5.241936 6.851530 5.077820 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1637,2.9696,-.7056;3.6647,-.8658,.2099;2.2326,-2.2153,-.8586;1.7712,1.2032,-1.2017;.278,-.0317,-.0335;1.376,-.5875,.7699;2.1988,.4189,1.5984;3.6114,.3506,.993;-1.0673,-.5049,.1916;2.4367,-1.3194,-.0876;-1.637,-1.415,-.7181;-1.7616,-.0602,1.3294;.6076,.9018,-.9761;-2.9414,-1.8544,-.4735;-3.06,-.5321,1.5374;-.879,-1.9102,-1.9241;-1.1302,.8882,2.3163;-.5268,1.5991,-1.7162;-3.6485,-1.4185,.6421;.9209,-1.3495,1.4014;2.2078,.1181,2.6474;1.7895,1.425,1.5366;3.801,1.1811,.3145;4.4025,.2813,1.7387;-3.3995,-2.5534,-1.1645;-3.6128,-.1933,2.4067;.1109,-2.2787,-1.6513;-1.4309,-2.7106,-2.419;-.7246,-1.1166,-2.6635;-.647,1.725,1.8103;-1.8803,1.2894,2.9993;-.3693,.3836,2.9203;-.1165,2.0352,-2.622;-1.3755,.9581,-1.9325;-4.6587,-1.7724,.8152; 0.4724452 0.3002471 0.2562985 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 2.98D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.06716485485 -1284.06716485 1 1.279590355942e+03 -6.352252777688e+03 2.119686042425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. PT183.900S 2022-07-11T17:06:40.000 -101.55736 -19.17509 -19.11764 -19.11662 -14.37443 -10.30971 -10.30119 -10.25162 -10.24864 -10.23953 -10.22963 -10.20527 -10.20374 -10.19939 -10.19095 -10.18745 -10.18674 -10.18293 -10.17111 -9.47168 -7.23656 -7.22639 -7.22603 -1.11839 -1.07226 -1.03896 -0.97302 -0.87654 -0.87187 -0.81582 -0.80373 -0.77437 -0.75021 -0.72347 -0.70893 -0.69707 -0.65530 -0.63655 -0.60232 -0.59149 -0.56289 -0.55384 -0.52419 -0.51334 -0.50241 -0.49120 -0.48983 -0.47468 -0.46272 -0.45341 -0.44576 -0.44549 -0.43780 -0.43639 -0.43229 -0.42384 -0.42047 -0.41765 -0.40138 -0.39482 -0.39040 -0.37202 -0.36952 -0.36654 -0.36389 -0.36202 -0.32786 -0.31620 -0.30935 -0.30153 -0.28806 -0.27506 -0.26090 -0.26052 -0.04900 -0.03477 -0.02816 -0.01820 -0.00490 -0.00150 0.00466 0.01080 0.01660 0.02327 0.03161 0.03365 0.03792 0.04435 0.04483 0.04958 0.05784 0.06013 0.06646 0.06873 0.07322 0.07871 0.07970 0.08503 0.08619 0.09297 0.09882 0.10134 0.10319 0.11210 0.11509 0.11602 0.12002 0.12488 0.12506 0.13052 0.13373 0.13714 0.13855 0.14215 0.14401 0.15223 0.15336 0.15694 0.16238 0.16456 0.16556 0.16827 0.17224 0.17364 0.17762 0.18126 0.18562 0.18883 0.19051 0.19149 0.19857 0.20100 0.20593 0.20701 0.20835 0.21324 0.21651 0.21792 0.22221 0.22625 0.23158 0.23508 0.23727 0.24107 0.24657 0.25316 0.25323 0.25708 0.25883 0.26138 0.26497 0.27228 0.27525 0.28152 0.28237 0.28997 0.29303 0.29928 0.30308 0.31105 0.31264 0.31664 0.31764 0.32199 0.33142 0.33360 0.34119 0.34406 0.34770 0.34940 0.35358 0.36074 0.36700 0.37301 0.38000 0.38340 0.39314 0.39670 0.40136 0.40473 0.41173 0.41954 0.42337 0.43682 0.44415 0.45241 0.45953 0.46507 0.46716 0.47747 0.48712 0.49809 0.50182 0.50602 0.50943 0.51418 0.51966 0.52990 0.53808 0.54165 0.54970 0.56033 0.56679 0.57627 0.58213 0.58511 0.58809 0.60097 0.60619 0.61669 0.62429 0.62935 0.63669 0.64213 0.64448 0.65101 0.65403 0.67158 0.67699 0.68525 0.68838 0.69214 0.69744 0.70039 0.70502 0.70855 0.71126 0.71926 0.72306 0.72703 0.73126 0.73515 0.73996 0.74352 0.75698 0.75865 0.77131 0.78083 0.78510 0.78631 0.80858 0.82230 0.82393 0.83933 0.84445 0.84890 0.86418 0.87120 0.89372 0.90281 0.91779 0.91952 0.93121 0.94581 0.95307 0.95554 0.96287 0.97756 0.98602 1.00249 1.00617 1.01284 1.02145 1.03455 1.04172 1.04878 1.05703 1.06526 1.07117 1.10373 1.11731 1.12555 1.14065 1.14614 1.15418 1.16744 1.18292 1.19048 1.20954 1.22855 1.24093 1.24653 1.25012 1.26057 1.27766 1.28680 1.29164 1.30333 1.32093 1.32319 1.34125 1.34661 1.35574 1.37608 1.38399 1.40253 1.40953 1.42444 1.44638 1.45625 1.47952 1.48840 1.49798 1.50842 1.51198 1.52042 1.52789 1.53751 1.54463 1.54908 1.55977 1.56318 1.57298 1.57536 1.58655 1.59583 1.59641 1.60732 1.62187 1.63374 1.64200 1.65221 1.66262 1.66697 1.68236 1.68488 1.69816 1.69978 1.70238 1.71761 1.72533 1.73993 1.74475 1.75342 1.75990 1.77295 1.78233 1.80018 1.80524 1.81233 1.82940 1.83738 1.83914 1.84921 1.85835 1.86967 1.88959 1.89582 1.90211 1.91174 1.91748 1.92479 1.93879 1.94376 1.94715 1.98291 1.99517 2.00958 2.02902 2.05224 2.05667 2.06576 2.07625 2.09286 2.10696 2.11902 2.13099 2.14115 2.16313 2.17369 2.18627 2.19694 2.21750 2.22095 2.23682 2.25092 2.26421 2.28963 2.30036 2.31762 2.35039 2.36451 2.38919 2.39502 2.41550 2.41794 2.44537 2.45456 2.46532 2.47512 2.48169 2.50034 2.50839 2.52375 2.52889 2.53796 2.55935 2.56021 2.57340 2.59118 2.59817 2.60787 2.63055 2.63317 2.65157 2.66139 2.67506 2.68806 2.70333 2.70543 2.71787 2.72505 2.74016 2.74136 2.75233 2.76284 2.77047 2.78428 2.80121 2.80972 2.81754 2.83123 2.83751 2.84765 2.85783 2.87534 2.88053 2.89526 2.90984 2.92435 2.93705 2.94424 2.97074 2.98105 3.00246 3.01755 3.03403 3.05560 3.05854 3.07440 3.11178 3.13938 3.14164 3.18260 3.19843 3.20927 3.22459 3.25080 3.25383 3.26391 3.32364 3.33925 3.36484 3.39023 3.41624 3.43293 3.46210 3.49348 3.55651 3.56472 3.59616 3.60222 3.67801 3.71031 3.73698 3.76701 3.78926 3.80488 3.82486 3.83814 3.86713 3.92757 3.95394 3.98749 4.01316 4.04608 4.09126 4.09359 4.11996 4.12543 4.17339 4.25330 4.28766 4.33441 4.34574 4.84452 4.90560 5.01772 5.04265 5.08668 5.14671 5.22079 5.29432 5.37451 5.61042 5.82115 5.89242 9.81593 23.61228 23.80115 23.82084 23.83871 23.85876 23.90382 23.91713 23.93706 23.94707 23.97491 24.00529 24.06908 24.09199 24.17582 25.97390 26.11543 26.54740 35.59512 49.90718 50.03051 50.05337 215.81860 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.059623 -0.046284 -0.275389 -0.238478 0.400458 0.030654 -0.060548 -0.427205 -0.475534 0.049894 -0.056826 0.157535 0.244178 -0.092872 0.100519 -0.512235 -0.539493 -0.860561 -0.268121 0.208773 0.170409 0.202795 0.206588 0.165801 0.121040 0.118997 0.225135 0.144927 0.158031 0.164436 0.151427 0.167153 0.241972 0.234188 0.129012 0.00000 -2.9837 0.6047 3.2749 4.4713 -121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392 -0.9294 -9.1430 10.0724 10.7062 10.5584 0.6392 -10.0975 8.4299 -7.4780 -10.1744 11.7476 39.1177 1.3109 8.8822 4.9859 -11.6964 -3363.6586 -1870.8082 -1195.9565 139.9090 47.7547 21.4704 17.2389 14.7878 -15.2092 -906.2651 -744.6682 -499.3912 9.9274 36.5425 -15.0163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2022-07-11T00:00:00.000 0 Wavefunction ofurace CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1284.0671649 RMSD=2.837e-09 Dipole=-1.2351297,-0.2039537,-1.2359111 Quadrupole=-1.4455482,-6.819251,8.2647992,-7.7315077,-7.6253078,0.4654178 PG=C01 [X(C14H16Cl1N1O3)] 0 -1.1104962629 -2.9765550317 0.6477716278 0 3.6712817405 0.883878901 -0.3980490757 0 2.2938004695 2.2038018921 0.7742812476 0 1.8465608207 -1.2228614122 1.0480565538 0 0.2996455817 0.0421465455 -0.0131286948 0 1.3578779292 0.6196329745 -0.8536348325 0 2.1387039061 -0.3638749103 -1.7476019258 0 3.5790263238 -0.3112142616 -1.2097259386 0 -1.0545765598 0.5206297493 -0.1600413176 0 2.4595581046 1.3289168628 -0.029315575 0 -1.5787173313 1.4059073922 0.8001364506 0 -1.8036290531 0.106182019 -1.2743321463 0 0.6736649536 -0.9159821043 0.8872202955 0 -2.8930911082 1.851122578 0.6308369944 0 -3.1101840294 0.5829288001 -1.4064612158 0 -0.7627253183 1.8690890154 1.9808005867 0 -1.2216162668 -0.8152793866 -2.3155408109 0 -0.4241423403 -1.6333124313 1.662548848 0 -3.6538259301 1.4448775084 -0.4604055912 0 0.873371679 1.3980351642 -1.4418042544 0 2.0971262598 -0.0352701009 -2.787398557 0 1.7319583663 -1.3715050595 -1.6929226626 0 3.8005169464 -1.1594343128 -0.5636756072 0 4.3331474582 -0.2216783154 -1.9908085066 0 -3.3165306019 2.5312429157 1.361634324 0 -3.7047508951 0.2671849349 -2.2566703031 0 0.213042509 2.2451462099 1.6702544023 0 -1.2893804568 2.6558172449 2.5230481481 0 -0.5734371792 1.0561353964 2.6904168586 0 -0.7152214354 -1.665035157 -1.8560799499 0 -2.0042202594 -1.1984603642 -2.9718905746 0 -0.490460409 -0.2944773477 -2.9420486184 0 0.0292202209 -2.0932375864 2.53541727 0 -1.2608075194 -0.9986188297 1.9367196616 0 -4.670845662 1.8028047192 -0.5748388297 Gaussian 16 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1105,-2.9766,.6478;3.6713,.8839,-.398;2.2938,2.2038,.7743;1.8466,-1.2229,1.0481;.2996,.0421,-.0131;1.3579,.6196,-.8536;2.1387,-.3639,-1.7476;3.579,-.3112,-1.2097;-1.0546,.5206,-.16;2.4596,1.3289,-.0293;-1.5787,1.4059,.8001;-1.8036,.1062,-1.2743;.6737,-.916,.8872;-2.8931,1.8511,.6308;-3.1102,.5829,-1.4065;-.7627,1.8691,1.9808;-1.2216,-.8153,-2.3155;-.4241,-1.6333,1.6625;-3.6538,1.4449,-.4604;.8734,1.398,-1.4418;2.0971,-.0353,-2.7874;1.732,-1.3715,-1.6929;3.8005,-1.1594,-.5637;4.3331,-.2217,-1.9908;-3.3165,2.5312,1.3616;-3.7048,.2672,-2.2567;.213,2.2451,1.6703;-1.2894,2.6558,2.523;-.5734,1.0561,2.6904;-.7152,-1.665,-1.8561;-2.0042,-1.1985,-2.9719;-.4905,-.2945,-2.942;.0292,-2.0932,2.5354;-1.2608,-.9986,1.9367;-4.6708,1.8028,-.5748; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 ofurace CONF3 gas 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 74 74 1668.9552543015 35 35 35 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 -0.0460398358 0.000000 6.233947 0.000000 6.200108 2.239198 0.000000 3.461193 3.139934 3.466554 0.000000 3.396741 3.496371 3.044573 2.262588 0.000000 4.612988 2.372598 2.456757 2.692587 1.469625 0.000000 4.808452 2.393110 3.602348 2.939203 2.560349 1.541478 0.000000 5.704907 1.447611 3.451579 2.988330 3.508710 2.434497 1.538380 0.000000 3.589706 4.745770 3.862338 3.593864 1.443761 2.512133 3.674199 4.823285 0.000000 5.633899 1.342497 1.199445 2.836912 2.514212 1.547994 2.433310 2.310110 3.608263 0.000000 4.410037 5.410236 3.953947 4.324861 2.459571 3.460748 4.841727 5.795720 1.407260 4.123298 0.000000 3.698403 5.598869 5.038428 4.525896 2.453263 3.230440 3.998366 5.399201 1.405166 4.606508 2.458311 0.000000 2.736152 3.725201 3.517193 1.223000 1.366942 2.420090 3.064874 3.633738 2.479401 3.011482 3.236044 3.442980 0.000000 5.146300 6.714548 5.200846 5.664605 3.725675 4.668079 5.990171 7.067650 2.403297 5.418427 1.398019 2.803821 4.521543 0.000000 4.570399 6.862634 6.048629 5.818493 3.723004 4.502282 5.344496 6.751573 2.404780 5.785763 2.809227 1.397080 4.671747 2.409570 0.000000 5.037676 5.127376 3.303040 4.151932 2.905530 3.753948 5.225457 5.812400 2.546905 3.836074 1.508094 3.845414 3.318999 2.522139 4.317211 0.000000 3.669425 5.523076 5.569561 4.570954 2.889726 3.293924 3.437742 4.952078 2.541404 4.834816 3.842998 1.507297 3.722890 4.310994 2.519544 5.086744 0.000000 1.818009 5.230183 4.785361 2.387920 2.477686 3.818709 4.450706 5.101300 2.891150 4.466871 3.363578 3.681589 1.523443 4.393339 4.641699 3.533092 4.138881 0.000000 5.219736 7.346823 6.121656 6.296550 4.218726 5.094392 6.203375 7.480608 2.774986 6.129661 2.428283 2.424420 5.110473 1.390886 1.390512 3.807612 3.803351 4.940956 0.000000 5.238234 3.030195 2.752801 3.743742 2.051514 1.089312 2.190640 3.208732 2.475831 2.125062 3.322514 2.977124 3.289212 4.322889 4.066247 3.822686 3.170355 4.528755 4.632586 0.000000 5.544402 3.005294 4.211613 4.022918 3.306585 2.171366 1.091278 2.182023 4.140684 3.098287 5.334719 4.186319 4.037910 6.336015 5.422660 5.877164 3.441673 5.358411 6.378024 2.315721 0.000000 4.016788 3.244138 4.380135 2.747398 2.621381 2.192937 1.088003 2.183885 3.700632 3.254116 4.988982 3.854758 2.825708 6.097235 5.229552 5.497376 3.069307 3.997062 6.201434 2.910427 1.765432 0.000000 5.374717 2.054084 3.920674 2.533702 3.742058 3.035728 2.190027 1.088998 5.153394 2.876735 6.113683 5.789065 3.455658 7.436041 7.176622 6.038998 5.330037 4.798790 7.896856 3.984964 3.018316 2.366243 0.000000 6.647158 2.048708 4.205664 4.052182 4.499995 3.294419 2.212454 1.089406 5.738493 3.124442 6.737103 6.187153 4.707114 7.961661 7.509463 6.790648 5.595821 6.162105 8.301282 3.859394 2.380986 2.859549 1.788796 0.000000 5.975954 7.391875 5.650488 6.391333 4.600250 5.514686 6.914379 7.889243 3.387403 6.061644 2.145147 3.888201 5.294345 1.084403 3.391292 2.709933 5.395322 5.079368 2.147973 5.167079 7.287602 7.074532 8.245016 8.794033 0.000000 5.068312 7.631556 6.994267 6.630122 4.595575 5.265258 5.899437 7.381331 3.388733 6.639811 3.893684 2.145967 5.518556 3.391953 1.084463 5.401645 2.709456 5.452941 2.148516 4.785607 5.833946 5.706218 7.824993 8.057138 4.285884 0.000000 5.483009 4.253275 2.265840 3.883631 2.773894 3.212936 4.711359 5.114598 2.816167 2.962237 2.161442 4.160856 3.289080 3.299047 4.824208 1.090862 5.225994 3.930459 4.486960 3.292194 5.349836 5.167033 5.426931 6.038532 3.554572 5.889157 0.000000 5.939047 6.023350 4.012691 5.201334 3.973471 4.749317 6.253699 6.814563 3.437023 4.725438 2.148119 4.602737 4.391723 2.607659 4.801379 1.091027 5.955254 4.459342 3.994743 4.688237 6.849177 6.566751 7.070436 7.763228 2.339602 5.863897 1.775720 0.000000 4.552299 5.252231 3.634524 3.707771 3.016555 4.059657 5.391489 5.858644 2.939961 4.082942 2.169352 4.258523 2.948903 3.202291 4.841840 1.095572 5.383488 2.883042 4.423528 4.391515 6.191085 5.515610 5.884670 6.900815 3.386173 5.907727 1.753006 1.760559 0.000000 2.854050 5.278658 5.562456 3.897724 2.709408 3.243817 3.138419 4.548755 2.787264 4.730755 4.151120 2.158766 3.164772 4.826100 3.315320 5.216698 1.090699 3.530791 4.500540 3.475292 3.381241 2.470115 4.724176 5.252377 5.893152 3.582071 5.346609 6.178688 5.300519 0.000000 4.130656 6.570549 6.639441 5.566784 3.949832 4.369917 4.399913 5.921577 3.429809 5.913688 4.603474 2.150357 4.705699 4.803092 2.616691 5.956536 1.090913 4.915666 4.001998 4.166952 4.267094 3.952813 6.284584 6.486822 5.866198 2.356154 6.190653 6.749874 6.260357 1.767553 0.000000 4.523803 5.018023 5.273008 4.716408 3.052238 2.934864 2.888602 4.422889 2.953336 4.452194 4.252007 2.160143 4.050279 4.810587 3.160826 5.384198 1.094685 4.795748 4.380729 2.641093 2.605131 2.767571 4.981696 4.917047 5.873079 3.334197 5.312056 6.261772 5.792729 1.763030 1.763390 0.000000 2.375376 5.543741 5.166669 2.504501 3.335878 4.539898 5.077880 5.459197 3.907994 4.918896 4.223823 4.765603 2.125510 5.265483 5.705798 4.078579 5.170064 1.085803 5.920983 5.359092 6.069912 4.615092 4.969813 6.520218 5.827318 6.517533 4.427626 4.928730 3.210260 4.474684 5.938514 5.788630 0.000000 2.365631 5.772387 4.923617 3.239714 2.705571 4.154796 5.053098 5.813487 2.597509 4.808725 2.678551 3.438909 2.202376 3.534219 4.135014 2.910975 4.256391 1.085364 4.176532 4.659731 5.875462 4.719110 5.647552 6.879059 4.125124 5.015938 3.572849 3.701284 2.294025 3.889358 4.968607 4.989151 1.794659 0.000000 6.083843 8.394449 7.105436 7.366480 5.302944 6.150051 7.241536 8.540055 3.859201 7.166926 3.407248 3.404225 6.171970 2.148581 2.148338 4.670020 4.667075 5.903160 1.084221 5.626172 7.353869 7.233412 8.974351 9.336776 2.472796 2.473868 5.393373 4.664637 5.292274 5.414283 4.675932 5.241936 6.851530 5.077820 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1637,2.9696,-.7056;3.6647,-.8658,.2099;2.2326,-2.2153,-.8586;1.7712,1.2032,-1.2017;.278,-.0317,-.0335;1.376,-.5875,.7699;2.1988,.4189,1.5984;3.6114,.3506,.993;-1.0673,-.5049,.1916;2.4367,-1.3194,-.0876;-1.637,-1.415,-.7181;-1.7616,-.0602,1.3294;.6076,.9018,-.9761;-2.9414,-1.8544,-.4735;-3.06,-.5321,1.5374;-.879,-1.9102,-1.9241;-1.1302,.8882,2.3163;-.5268,1.5991,-1.7162;-3.6485,-1.4185,.6421;.9209,-1.3495,1.4014;2.2078,.1181,2.6474;1.7895,1.425,1.5366;3.801,1.1811,.3145;4.4025,.2813,1.7387;-3.3995,-2.5534,-1.1645;-3.6128,-.1933,2.4067;.1109,-2.2787,-1.6513;-1.4309,-2.7106,-2.419;-.7246,-1.1166,-2.6635;-.647,1.725,1.8103;-1.8803,1.2894,2.9993;-.3693,.3836,2.9203;-.1165,2.0352,-2.622;-1.3755,.9581,-1.9325;-4.6587,-1.7724,.8152; 0.4724452 0.3002471 0.2562985 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= 522 RedAO= T EigKep= 1.08D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 2.98D-07 NBFU= 520 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.06716485485 -1284.06716485 1 1.279590355942e+03 -6.352252777688e+03 2.119686042426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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 4.8448 255.91 0.0061 0.000 71 75 0.34647 72 75 0.31111 74 75 0.49395 -1283.88912036 2 Singlet-A 5.0201 246.98 0.0075 0.000 72 77 0.10227 73 75 0.58321 73 76 -0.18044 74 75 -0.10738 74 77 0.25532 3 Singlet-A 5.1722 239.71 0.0467 0.000 71 75 -0.31448 72 75 -0.31952 73 75 0.25370 74 75 0.44007 74 76 -0.10539 4 Singlet-A 5.2283 237.14 0.0009 0.000 72 75 0.10638 73 75 0.28207 73 76 0.47803 73 77 -0.10145 74 75 -0.18131 74 76 -0.14297 74 77 -0.29654 5 Singlet-A 5.3379 232.27 0.0124 0.000 70 78 -0.10587 71 75 -0.13117 72 76 -0.25589 72 78 0.19405 72 79 -0.13535 73 76 0.15785 73 78 -0.15994 74 76 0.43794 74 78 -0.21810 74 79 0.12140 6 Singlet-A 5.5064 225.16 0.0065 0.000 71 75 0.38668 71 76 0.10036 72 75 -0.37920 72 78 0.17985 72 79 -0.11394 73 78 -0.14817 74 76 -0.18228 74 78 -0.19465 7 Singlet-A 5.6089 221.05 0.0079 0.000 70 76 0.10266 71 75 -0.22598 72 75 0.33844 72 78 0.14151 73 76 -0.13343 73 77 -0.21577 73 78 -0.15616 74 76 -0.32382 74 78 -0.23663 8 Singlet-A 5.7882 214.20 0.0079 0.000 72 76 0.48940 72 77 0.11894 73 77 0.19828 74 76 0.15972 74 77 -0.30597 74 78 -0.24240 9 Singlet-A 5.8205 213.01 0.0225 0.000 70 77 0.10375 72 76 -0.20432 72 77 0.42902 73 76 -0.17403 73 77 -0.31988 73 78 0.10128 74 77 -0.30979 10 Singlet-A 5.9178 209.51 0.0049 0.000 72 76 -0.18382 72 77 -0.16413 73 78 0.48607 74 78 -0.40541 PT10971.200S 2022-07-11T17:29:34.000 -101.55736 -19.17509 -19.11764 -19.11662 -14.37443 -10.30971 -10.30119 -10.25162 -10.24864 -10.23953 -10.22963 -10.20527 -10.20374 -10.19939 -10.19095 -10.18745 -10.18674 -10.18293 -10.17111 -9.47168 -7.23656 -7.22639 -7.22603 -1.11839 -1.07226 -1.03896 -0.97302 -0.87654 -0.87187 -0.81582 -0.80373 -0.77437 -0.75021 -0.72347 -0.70893 -0.69707 -0.65530 -0.63655 -0.60232 -0.59149 -0.56289 -0.55384 -0.52419 -0.51334 -0.50241 -0.49120 -0.48983 -0.47468 -0.46272 -0.45341 -0.44576 -0.44549 -0.43780 -0.43639 -0.43229 -0.42384 -0.42047 -0.41765 -0.40138 -0.39482 -0.39040 -0.37202 -0.36952 -0.36654 -0.36389 -0.36202 -0.32786 -0.31620 -0.30935 -0.30153 -0.28806 -0.27506 -0.26090 -0.26052 -0.04900 -0.03477 -0.02816 -0.01820 -0.00490 -0.00150 0.00466 0.01080 0.01660 0.02327 0.03161 0.03365 0.03792 0.04435 0.04483 0.04958 0.05784 0.06013 0.06646 0.06873 0.07322 0.07871 0.07970 0.08503 0.08619 0.09297 0.09882 0.10134 0.10319 0.11210 0.11509 0.11602 0.12002 0.12488 0.12506 0.13052 0.13373 0.13714 0.13855 0.14215 0.14401 0.15223 0.15336 0.15694 0.16238 0.16456 0.16556 0.16827 0.17224 0.17364 0.17762 0.18126 0.18562 0.18883 0.19051 0.19149 0.19857 0.20100 0.20593 0.20701 0.20835 0.21324 0.21651 0.21792 0.22221 0.22625 0.23158 0.23508 0.23727 0.24107 0.24657 0.25316 0.25323 0.25708 0.25883 0.26138 0.26497 0.27228 0.27525 0.28152 0.28237 0.28997 0.29303 0.29928 0.30308 0.31105 0.31264 0.31664 0.31764 0.32199 0.33142 0.33360 0.34119 0.34406 0.34770 0.34940 0.35358 0.36074 0.36700 0.37301 0.38000 0.38340 0.39314 0.39670 0.40136 0.40473 0.41173 0.41954 0.42337 0.43682 0.44415 0.45241 0.45953 0.46507 0.46716 0.47747 0.48712 0.49809 0.50182 0.50602 0.50943 0.51418 0.51966 0.52990 0.53808 0.54165 0.54970 0.56033 0.56679 0.57627 0.58213 0.58511 0.58809 0.60097 0.60619 0.61669 0.62429 0.62935 0.63669 0.64213 0.64448 0.65101 0.65403 0.67158 0.67699 0.68525 0.68838 0.69214 0.69744 0.70039 0.70502 0.70855 0.71126 0.71926 0.72306 0.72703 0.73126 0.73515 0.73996 0.74352 0.75698 0.75865 0.77131 0.78083 0.78510 0.78631 0.80858 0.82230 0.82393 0.83933 0.84445 0.84890 0.86418 0.87120 0.89372 0.90281 0.91779 0.91952 0.93121 0.94581 0.95307 0.95554 0.96287 0.97756 0.98602 1.00249 1.00617 1.01284 1.02145 1.03455 1.04172 1.04878 1.05703 1.06526 1.07117 1.10373 1.11731 1.12555 1.14065 1.14614 1.15418 1.16744 1.18292 1.19048 1.20954 1.22855 1.24093 1.24653 1.25012 1.26057 1.27766 1.28680 1.29164 1.30333 1.32093 1.32319 1.34125 1.34661 1.35574 1.37608 1.38399 1.40253 1.40953 1.42444 1.44638 1.45625 1.47952 1.48840 1.49798 1.50842 1.51198 1.52042 1.52789 1.53751 1.54463 1.54908 1.55977 1.56318 1.57298 1.57536 1.58655 1.59583 1.59641 1.60732 1.62187 1.63374 1.64200 1.65221 1.66262 1.66697 1.68236 1.68488 1.69816 1.69978 1.70238 1.71761 1.72533 1.73993 1.74475 1.75342 1.75990 1.77295 1.78233 1.80018 1.80524 1.81233 1.82940 1.83738 1.83914 1.84921 1.85835 1.86967 1.88959 1.89582 1.90211 1.91174 1.91748 1.92479 1.93879 1.94376 1.94715 1.98291 1.99517 2.00958 2.02902 2.05224 2.05667 2.06576 2.07625 2.09286 2.10696 2.11902 2.13099 2.14115 2.16313 2.17369 2.18627 2.19694 2.21750 2.22095 2.23682 2.25092 2.26421 2.28963 2.30036 2.31762 2.35039 2.36451 2.38919 2.39502 2.41550 2.41794 2.44537 2.45456 2.46532 2.47512 2.48169 2.50034 2.50839 2.52375 2.52889 2.53796 2.55935 2.56021 2.57340 2.59118 2.59817 2.60787 2.63055 2.63317 2.65157 2.66139 2.67506 2.68806 2.70333 2.70543 2.71787 2.72505 2.74016 2.74136 2.75233 2.76284 2.77047 2.78428 2.80121 2.80972 2.81754 2.83123 2.83751 2.84765 2.85783 2.87534 2.88053 2.89526 2.90984 2.92435 2.93705 2.94424 2.97074 2.98105 3.00246 3.01755 3.03403 3.05560 3.05854 3.07440 3.11178 3.13938 3.14164 3.18260 3.19843 3.20927 3.22459 3.25080 3.25383 3.26391 3.32364 3.33925 3.36484 3.39023 3.41624 3.43293 3.46210 3.49348 3.55651 3.56472 3.59616 3.60222 3.67801 3.71031 3.73698 3.76701 3.78926 3.80488 3.82486 3.83814 3.86713 3.92757 3.95394 3.98749 4.01316 4.04608 4.09126 4.09359 4.11996 4.12543 4.17339 4.25330 4.28766 4.33441 4.34574 4.84452 4.90560 5.01772 5.04265 5.08668 5.14671 5.22079 5.29432 5.37451 5.61042 5.82115 5.89242 9.81593 23.61228 23.80115 23.82084 23.83871 23.85876 23.90382 23.91713 23.93706 23.94707 23.97491 24.00529 24.06908 24.09199 24.17582 25.97390 26.11543 26.54740 35.59512 49.90718 50.03051 50.05337 215.81860 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.059623 -0.046284 -0.275389 -0.238478 0.400458 0.030654 -0.060548 -0.427205 -0.475534 0.049894 -0.056826 0.157535 0.244178 -0.092872 0.100519 -0.512235 -0.539493 -0.860561 -0.268121 0.208773 0.170409 0.202795 0.206588 0.165801 0.121040 0.118997 0.225135 0.144927 0.158031 0.164436 0.151427 0.167153 0.241972 0.234188 0.129012 0.00000 -2.9837 0.6047 3.2749 4.4713 -121.9941 -130.2077 -110.9923 10.7062 10.5584 0.6392 -0.9294 -9.1430 10.0724 10.7062 10.5584 0.6392 -10.0975 8.4299 -7.4780 -10.1744 11.7476 39.1177 1.3109 8.8822 4.9859 -11.6964 -3363.6586 -1870.8082 -1195.9565 139.9090 47.7547 21.4704 17.2389 14.7878 -15.2092 -906.2651 -744.6682 -499.3912 9.9274 36.5425 -15.0163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2022-07-11T00:00:00.000 0 Electronic spectrum ofurace CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1284.0671649 RMSD=3.943e-09 PG=C01 [X(C14H16Cl1N1O3)] 0 -1.1104962629 -2.9765550317 0.6477716278 0 3.6712817405 0.883878901 -0.3980490757 0 2.2938004695 2.2038018921 0.7742812476 0 1.8465608207 -1.2228614122 1.0480565538 0 0.2996455817 0.0421465455 -0.0131286948 0 1.3578779292 0.6196329745 -0.8536348325 0 2.1387039061 -0.3638749103 -1.7476019258 0 3.5790263238 -0.3112142616 -1.2097259386 0 -1.0545765598 0.5206297493 -0.1600413176 0 2.4595581046 1.3289168628 -0.029315575 0 -1.5787173313 1.4059073922 0.8001364506 0 -1.8036290531 0.106182019 -1.2743321463 0 0.6736649536 -0.9159821043 0.8872202955 0 -2.8930911082 1.851122578 0.6308369944 0 -3.1101840294 0.5829288001 -1.4064612158 0 -0.7627253183 1.8690890154 1.9808005867 0 -1.2216162668 -0.8152793866 -2.3155408109 0 -0.4241423403 -1.6333124313 1.662548848 0 -3.6538259301 1.4448775084 -0.4604055912 0 0.873371679 1.3980351642 -1.4418042544 0 2.0971262598 -0.0352701009 -2.787398557 0 1.7319583663 -1.3715050595 -1.6929226626 0 3.8005169464 -1.1594343128 -0.5636756072 0 4.3331474582 -0.2216783154 -1.9908085066 0 -3.3165306019 2.5312429157 1.361634324 0 -3.7047508951 0.2671849349 -2.2566703031 0 0.213042509 2.2451462099 1.6702544023 0 -1.2893804568 2.6558172449 2.5230481481 0 -0.5734371792 1.0561353964 2.6904168586 0 -0.7152214354 -1.665035157 -1.8560799499 0 -2.0042202594 -1.1984603642 -2.9718905746 0 -0.490460409 -0.2944773477 -2.9420486184 0 0.0292202209 -2.0932375864 2.53541727 0 -1.2608075194 -0.9986188297 1.9367196616 0 -4.670845662 1.8028047192 -0.5748388297 Gaussian 16 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1105,-2.9766,.6478;3.6713,.8839,-.398;2.2938,2.2038,.7743;1.8466,-1.2229,1.0481;.2996,.0421,-.0131;1.3579,.6196,-.8536;2.1387,-.3639,-1.7476;3.579,-.3112,-1.2097;-1.0546,.5206,-.16;2.4596,1.3289,-.0293;-1.5787,1.4059,.8001;-1.8036,.1062,-1.2743;.6737,-.916,.8872;-2.8931,1.8511,.6308;-3.1102,.5829,-1.4065;-.7627,1.8691,1.9808;-1.2216,-.8153,-2.3155;-.4241,-1.6333,1.6625;-3.6538,1.4449,-.4604;.8734,1.398,-1.4418;2.0971,-.0353,-2.7874;1.732,-1.3715,-1.6929;3.8005,-1.1594,-.5637;4.3331,-.2217,-1.9908;-3.3165,2.5312,1.3616;-3.7048,.2672,-2.2567;.213,2.2451,1.6703;-1.2894,2.6558,2.523;-.5734,1.0561,2.6904;-.7152,-1.665,-1.8561;-2.0042,-1.1985,-2.9719;-.4905,-.2945,-2.942;.0292,-2.0932,2.5354;-1.2608,-.9986,1.9367;-4.6708,1.8028,-.5748; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/ofurace/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ofurace CONF3 gas 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 74 74 1668.9552543015 35 35 35 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 -0.0460398358 0.000000 6.233947 0.000000 6.200108 2.239198 0.000000 3.461193 3.139934 3.466554 0.000000 3.396741 3.496371 3.044573 2.262588 0.000000 4.612988 2.372598 2.456757 2.692587 1.469625 0.000000 4.808452 2.393110 3.602348 2.939203 2.560349 1.541478 0.000000 5.704907 1.447611 3.451579 2.988330 3.508710 2.434497 1.538380 0.000000 3.589706 4.745770 3.862338 3.593864 1.443761 2.512133 3.674199 4.823285 0.000000 5.633899 1.342497 1.199445 2.836912 2.514212 1.547994 2.433310 2.310110 3.608263 0.000000 4.410037 5.410236 3.953947 4.324861 2.459571 3.460748 4.841727 5.795720 1.407260 4.123298 0.000000 3.698403 5.598869 5.038428 4.525896 2.453263 3.230440 3.998366 5.399201 1.405166 4.606508 2.458311 0.000000 2.736152 3.725201 3.517193 1.223000 1.366942 2.420090 3.064874 3.633738 2.479401 3.011482 3.236044 3.442980 0.000000 5.146300 6.714548 5.200846 5.664605 3.725675 4.668079 5.990171 7.067650 2.403297 5.418427 1.398019 2.803821 4.521543 0.000000 4.570399 6.862634 6.048629 5.818493 3.723004 4.502282 5.344496 6.751573 2.404780 5.785763 2.809227 1.397080 4.671747 2.409570 0.000000 5.037676 5.127376 3.303040 4.151932 2.905530 3.753948 5.225457 5.812400 2.546905 3.836074 1.508094 3.845414 3.318999 2.522139 4.317211 0.000000 3.669425 5.523076 5.569561 4.570954 2.889726 3.293924 3.437742 4.952078 2.541404 4.834816 3.842998 1.507297 3.722890 4.310994 2.519544 5.086744 0.000000 1.818009 5.230183 4.785361 2.387920 2.477686 3.818709 4.450706 5.101300 2.891150 4.466871 3.363578 3.681589 1.523443 4.393339 4.641699 3.533092 4.138881 0.000000 5.219736 7.346823 6.121656 6.296550 4.218726 5.094392 6.203375 7.480608 2.774986 6.129661 2.428283 2.424420 5.110473 1.390886 1.390512 3.807612 3.803351 4.940956 0.000000 5.238234 3.030195 2.752801 3.743742 2.051514 1.089312 2.190640 3.208732 2.475831 2.125062 3.322514 2.977124 3.289212 4.322889 4.066247 3.822686 3.170355 4.528755 4.632586 0.000000 5.544402 3.005294 4.211613 4.022918 3.306585 2.171366 1.091278 2.182023 4.140684 3.098287 5.334719 4.186319 4.037910 6.336015 5.422660 5.877164 3.441673 5.358411 6.378024 2.315721 0.000000 4.016788 3.244138 4.380135 2.747398 2.621381 2.192937 1.088003 2.183885 3.700632 3.254116 4.988982 3.854758 2.825708 6.097235 5.229552 5.497376 3.069307 3.997062 6.201434 2.910427 1.765432 0.000000 5.374717 2.054084 3.920674 2.533702 3.742058 3.035728 2.190027 1.088998 5.153394 2.876735 6.113683 5.789065 3.455658 7.436041 7.176622 6.038998 5.330037 4.798790 7.896856 3.984964 3.018316 2.366243 0.000000 6.647158 2.048708 4.205664 4.052182 4.499995 3.294419 2.212454 1.089406 5.738493 3.124442 6.737103 6.187153 4.707114 7.961661 7.509463 6.790648 5.595821 6.162105 8.301282 3.859394 2.380986 2.859549 1.788796 0.000000 5.975954 7.391875 5.650488 6.391333 4.600250 5.514686 6.914379 7.889243 3.387403 6.061644 2.145147 3.888201 5.294345 1.084403 3.391292 2.709933 5.395322 5.079368 2.147973 5.167079 7.287602 7.074532 8.245016 8.794033 0.000000 5.068312 7.631556 6.994267 6.630122 4.595575 5.265258 5.899437 7.381331 3.388733 6.639811 3.893684 2.145967 5.518556 3.391953 1.084463 5.401645 2.709456 5.452941 2.148516 4.785607 5.833946 5.706218 7.824993 8.057138 4.285884 0.000000 5.483009 4.253275 2.265840 3.883631 2.773894 3.212936 4.711359 5.114598 2.816167 2.962237 2.161442 4.160856 3.289080 3.299047 4.824208 1.090862 5.225994 3.930459 4.486960 3.292194 5.349836 5.167033 5.426931 6.038532 3.554572 5.889157 0.000000 5.939047 6.023350 4.012691 5.201334 3.973471 4.749317 6.253699 6.814563 3.437023 4.725438 2.148119 4.602737 4.391723 2.607659 4.801379 1.091027 5.955254 4.459342 3.994743 4.688237 6.849177 6.566751 7.070436 7.763228 2.339602 5.863897 1.775720 0.000000 4.552299 5.252231 3.634524 3.707771 3.016555 4.059657 5.391489 5.858644 2.939961 4.082942 2.169352 4.258523 2.948903 3.202291 4.841840 1.095572 5.383488 2.883042 4.423528 4.391515 6.191085 5.515610 5.884670 6.900815 3.386173 5.907727 1.753006 1.760559 0.000000 2.854050 5.278658 5.562456 3.897724 2.709408 3.243817 3.138419 4.548755 2.787264 4.730755 4.151120 2.158766 3.164772 4.826100 3.315320 5.216698 1.090699 3.530791 4.500540 3.475292 3.381241 2.470115 4.724176 5.252377 5.893152 3.582071 5.346609 6.178688 5.300519 0.000000 4.130656 6.570549 6.639441 5.566784 3.949832 4.369917 4.399913 5.921577 3.429809 5.913688 4.603474 2.150357 4.705699 4.803092 2.616691 5.956536 1.090913 4.915666 4.001998 4.166952 4.267094 3.952813 6.284584 6.486822 5.866198 2.356154 6.190653 6.749874 6.260357 1.767553 0.000000 4.523803 5.018023 5.273008 4.716408 3.052238 2.934864 2.888602 4.422889 2.953336 4.452194 4.252007 2.160143 4.050279 4.810587 3.160826 5.384198 1.094685 4.795748 4.380729 2.641093 2.605131 2.767571 4.981696 4.917047 5.873079 3.334197 5.312056 6.261772 5.792729 1.763030 1.763390 0.000000 2.375376 5.543741 5.166669 2.504501 3.335878 4.539898 5.077880 5.459197 3.907994 4.918896 4.223823 4.765603 2.125510 5.265483 5.705798 4.078579 5.170064 1.085803 5.920983 5.359092 6.069912 4.615092 4.969813 6.520218 5.827318 6.517533 4.427626 4.928730 3.210260 4.474684 5.938514 5.788630 0.000000 2.365631 5.772387 4.923617 3.239714 2.705571 4.154796 5.053098 5.813487 2.597509 4.808725 2.678551 3.438909 2.202376 3.534219 4.135014 2.910975 4.256391 1.085364 4.176532 4.659731 5.875462 4.719110 5.647552 6.879059 4.125124 5.015938 3.572849 3.701284 2.294025 3.889358 4.968607 4.989151 1.794659 0.000000 6.083843 8.394449 7.105436 7.366480 5.302944 6.150051 7.241536 8.540055 3.859201 7.166926 3.407248 3.404225 6.171970 2.148581 2.148338 4.670020 4.667075 5.903160 1.084221 5.626172 7.353869 7.233412 8.974351 9.336776 2.472796 2.473868 5.393373 4.664637 5.292274 5.414283 4.675932 5.241936 6.851530 5.077820 0.000000 C14H16ClNO3 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 0 265.60769999999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;5;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1637,2.9696,-.7056;3.6647,-.8658,.2099;2.2326,-2.2153,-.8586;1.7712,1.2032,-1.2017;.278,-.0317,-.0335;1.376,-.5875,.7699;2.1988,.4189,1.5984;3.6114,.3506,.993;-1.0673,-.5049,.1916;2.4367,-1.3194,-.0876;-1.637,-1.415,-.7181;-1.7616,-.0602,1.3294;.6076,.9018,-.9761;-2.9414,-1.8544,-.4735;-3.06,-.5321,1.5374;-.879,-1.9102,-1.9241;-1.1302,.8882,2.3163;-.5268,1.5991,-1.7162;-3.6485,-1.4185,.6421;.9209,-1.3495,1.4014;2.2078,.1181,2.6474;1.7895,1.425,1.5366;3.801,1.1811,.3145;4.4025,.2813,1.7387;-3.3995,-2.5534,-1.1645;-3.6128,-.1933,2.4067;.1109,-2.2787,-1.6513;-1.4309,-2.7106,-2.419;-.7246,-1.1166,-2.6635;-.647,1.725,1.8103;-1.8803,1.2894,2.9993;-.3693,.3836,2.9203;-.1165,2.0352,-2.622;-1.3755,.9581,-1.9325;-4.6587,-1.7724,.8152; 0.4724452 0.3002471 0.2562985 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= 893 RedAO= T EigKep= 1.60D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.24D-07 NBFU= 889 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= 996 996 996 996 996 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1284.07124818072 -1284.12759917455 -0.056350993832 -1284.12735447934 0.000244695213 -1284.12794444695 -0.000589967612 -1284.12797745153 -0.000033004584 -1284.12798625667 -0.000008805138 -1284.12798726770 -0.000001011028 -1284.12798731874 -0.000000051036 -1284.12798733632 -0.000000017583 -1284.12798733673 -0.000000000410 -1284.12798733682 -0.000000000087 -1284.12798733678 0.000000000038 -1284.12798734 12 1.279337560716e+03 -6.352377999328e+03 2.120003236809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 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. PT11318.300S 2022-07-11T17:53:10.000 -101.55630 -19.17487 -19.11596 -19.11492 -14.37236 -10.30635 -10.29761 -10.24901 -10.24597 -10.23742 -10.22756 -10.20355 -10.20201 -10.19701 -10.18914 -10.18573 -10.18498 -10.18099 -10.16921 -9.47071 -7.23488 -7.22576 -7.22547 -1.11454 -1.06782 -1.03496 -0.96983 -0.87432 -0.86936 -0.81337 -0.80192 -0.77233 -0.74780 -0.72164 -0.70704 -0.69547 -0.65287 -0.63428 -0.60048 -0.58964 -0.56100 -0.55166 -0.52214 -0.51155 -0.50057 -0.48949 -0.48824 -0.47314 -0.46114 -0.45181 -0.44429 -0.44406 -0.43626 -0.43499 -0.43073 -0.42222 -0.41917 -0.41639 -0.39965 -0.39329 -0.38914 -0.37057 -0.36835 -0.36584 -0.36224 -0.36097 -0.32767 -0.31618 -0.30903 -0.30049 -0.28706 -0.27408 -0.26040 -0.25961 -0.04833 -0.03443 -0.02839 -0.01809 -0.00444 -0.00235 0.00426 0.01021 0.01594 0.02214 0.03079 0.03245 0.03681 0.04259 0.04403 0.04880 0.05631 0.05831 0.06503 0.06674 0.07156 0.07743 0.07830 0.08294 0.08447 0.09132 0.09692 0.09933 0.10166 0.10974 0.11263 0.11420 0.11861 0.12200 0.12320 0.12961 0.13122 0.13403 0.13535 0.13848 0.14032 0.14955 0.15095 0.15370 0.15854 0.15984 0.16176 0.16530 0.16891 0.17097 0.17406 0.17608 0.18000 0.18393 0.18501 0.18635 0.19087 0.19689 0.20035 0.20247 0.20310 0.20487 0.20991 0.21133 0.21386 0.22142 0.22445 0.22695 0.23047 0.23261 0.23925 0.24194 0.24599 0.24950 0.25149 0.25342 0.25848 0.26301 0.26612 0.26800 0.27667 0.28170 0.28207 0.28704 0.29045 0.29776 0.30041 0.30326 0.30593 0.30972 0.31537 0.31842 0.32075 0.32346 0.32673 0.33040 0.33208 0.33440 0.34047 0.34229 0.34602 0.34723 0.35062 0.36107 0.36472 0.36811 0.37358 0.37487 0.37900 0.38322 0.38410 0.39331 0.39672 0.39820 0.40263 0.40791 0.41016 0.41758 0.42249 0.42363 0.42829 0.43602 0.43826 0.44589 0.44834 0.45515 0.46269 0.46594 0.46895 0.47400 0.47913 0.47998 0.48708 0.49015 0.49184 0.50010 0.50306 0.50913 0.51284 0.52259 0.52956 0.53654 0.54129 0.54691 0.54741 0.55539 0.55880 0.56072 0.56365 0.56787 0.57368 0.57500 0.57908 0.58157 0.58710 0.59092 0.59681 0.60118 0.60453 0.61079 0.61304 0.61897 0.62200 0.62648 0.63129 0.63183 0.63726 0.64506 0.64680 0.65034 0.65560 0.65753 0.66604 0.66989 0.67703 0.68169 0.68457 0.69055 0.69185 0.70382 0.70715 0.70777 0.71371 0.71870 0.72224 0.73014 0.73780 0.74511 0.75277 0.75309 0.75983 0.76552 0.77530 0.77993 0.78844 0.79586 0.80169 0.80782 0.81333 0.81998 0.82665 0.83514 0.83610 0.84275 0.84918 0.85678 0.85985 0.86458 0.87563 0.88489 0.88952 0.89992 0.90505 0.91273 0.92034 0.92452 0.93497 0.93842 0.94529 0.95877 0.96799 0.97076 0.97473 0.98082 0.99357 0.99498 0.99846 1.00732 1.01639 1.02226 1.02866 1.03529 1.04223 1.04327 1.05550 1.06072 1.06896 1.07318 1.07843 1.08336 1.08783 1.09540 1.10292 1.10497 1.10972 1.11939 1.13198 1.13300 1.13609 1.14156 1.14507 1.15036 1.15440 1.15595 1.16310 1.16582 1.17477 1.17551 1.18198 1.18385 1.19200 1.19572 1.19892 1.20796 1.20998 1.21906 1.22286 1.22437 1.23171 1.23370 1.23904 1.24820 1.25114 1.25647 1.26002 1.26507 1.26697 1.27378 1.27859 1.28069 1.28997 1.29374 1.30427 1.30701 1.30967 1.31698 1.32490 1.32947 1.33364 1.33667 1.34995 1.35515 1.36189 1.36787 1.37421 1.37522 1.38102 1.39302 1.39573 1.40331 1.40953 1.41344 1.42244 1.43479 1.43853 1.44745 1.44928 1.45661 1.46181 1.46614 1.47367 1.47650 1.48310 1.48576 1.49102 1.49456 1.49941 1.51720 1.51900 1.52780 1.53616 1.54053 1.54960 1.55892 1.56762 1.57223 1.57994 1.58288 1.59402 1.59665 1.60449 1.61074 1.61915 1.63389 1.63816 1.64191 1.65502 1.66751 1.67218 1.67828 1.68809 1.70458 1.71165 1.71493 1.72801 1.74039 1.74175 1.74527 1.75330 1.76746 1.78059 1.78447 1.80220 1.81602 1.81966 1.82191 1.83057 1.83853 1.84390 1.85956 1.87776 1.89362 1.89886 1.90625 1.91889 1.93889 1.95826 1.96652 1.97399 1.98120 1.99223 2.00126 2.01771 2.02063 2.02293 2.03210 2.05282 2.05993 2.06373 2.07180 2.08374 2.09660 2.10289 2.10999 2.11887 2.12854 2.13063 2.14608 2.15149 2.16081 2.16733 2.17507 2.18836 2.19577 2.20185 2.21550 2.22818 2.24285 2.25228 2.25863 2.26999 2.28101 2.28485 2.29776 2.30645 2.30942 2.31825 2.32806 2.34009 2.34928 2.37350 2.38782 2.40422 2.42792 2.43876 2.44923 2.45566 2.46293 2.47017 2.48390 2.48983 2.49257 2.50046 2.52003 2.53825 2.54705 2.56018 2.57593 2.60352 2.63751 2.63904 2.66519 2.68866 2.69971 2.72449 2.74683 2.75752 2.77902 2.79237 2.79467 2.79614 2.80560 2.82457 2.82500 2.83069 2.86089 2.86844 2.87201 2.88694 2.89582 2.89814 2.90676 2.90906 2.91738 2.92195 2.92873 2.93644 2.94713 2.96591 2.96919 2.97890 2.98292 2.99255 2.99898 3.00657 3.01116 3.01253 3.03568 3.03806 3.04285 3.06076 3.06333 3.08040 3.08599 3.08965 3.10559 3.10816 3.11794 3.12612 3.13632 3.14654 3.15693 3.17058 3.18160 3.18413 3.19683 3.20816 3.21381 3.22325 3.23477 3.25213 3.26041 3.26411 3.27682 3.28068 3.28443 3.29255 3.29743 3.30192 3.31660 3.32282 3.33026 3.33663 3.35063 3.35192 3.35837 3.36925 3.38441 3.38763 3.39837 3.40237 3.40826 3.41866 3.43322 3.44372 3.45508 3.46212 3.46871 3.47290 3.48478 3.50606 3.51187 3.53749 3.54023 3.55653 3.55923 3.57001 3.58739 3.60559 3.61016 3.61878 3.62620 3.63567 3.64373 3.65328 3.66409 3.67490 3.67975 3.70102 3.71394 3.72390 3.73564 3.74964 3.76640 3.77496 3.79141 3.80109 3.81371 3.82213 3.83163 3.84499 3.86707 3.88235 3.89079 3.89781 3.90755 3.92568 3.93333 3.95527 3.97147 3.97917 3.98970 4.01843 4.02106 4.04062 4.05119 4.05604 4.06772 4.10759 4.11282 4.11985 4.14367 4.15566 4.16531 4.17303 4.18840 4.20052 4.20921 4.21712 4.23005 4.26433 4.28639 4.28734 4.29715 4.30162 4.31785 4.32470 4.32993 4.33727 4.35316 4.36568 4.37372 4.38411 4.38781 4.40375 4.41443 4.42899 4.42964 4.43714 4.45435 4.46151 4.46554 4.47131 4.47670 4.48819 4.50937 4.51727 4.52968 4.53906 4.55796 4.56229 4.57086 4.57223 4.58092 4.58923 4.60870 4.62564 4.63012 4.63571 4.65220 4.68571 4.69205 4.70825 4.72020 4.73011 4.73391 4.75586 4.77474 4.79141 4.80258 4.82317 4.83116 4.87733 4.90647 4.91832 4.95199 4.95887 4.99490 5.00190 5.02867 5.07972 5.10617 5.13069 5.14899 5.15422 5.18487 5.20378 5.21401 5.22723 5.24547 5.27517 5.28397 5.30973 5.32007 5.39034 5.41949 5.43198 5.43746 5.44403 5.46705 5.49038 5.51389 5.51831 5.54093 5.56462 5.60522 5.62092 5.65852 5.67613 5.69408 5.70414 5.72450 5.73182 5.75319 5.78589 5.79233 5.80609 5.82266 5.82825 5.83717 5.85516 5.86729 5.88243 5.90430 5.91221 5.94620 5.94941 6.01505 6.03783 6.10284 6.12698 6.13503 6.21879 6.31436 6.34199 6.38288 6.40967 6.57378 6.72037 6.87200 6.94919 7.03559 7.09562 7.12505 7.15667 7.17011 7.19346 7.19864 7.21234 7.25995 7.27675 7.29555 7.29682 7.31924 7.33411 7.37031 7.37439 7.38371 7.39237 7.39974 7.41819 7.45377 7.46274 7.46586 7.46862 7.47768 7.50760 7.52279 7.53376 7.60568 7.63537 7.64727 7.66647 7.66953 7.67918 7.70296 7.71560 7.75864 7.78227 7.80430 7.82540 7.83197 7.85611 7.86817 7.90595 7.93285 7.93920 7.95947 7.96923 8.00407 8.03497 8.07673 8.11442 8.13356 8.18405 8.20035 8.21003 8.23008 8.27269 8.32301 8.32668 8.37436 8.40187 8.42263 8.46593 8.48623 8.49569 8.59702 8.62956 8.78138 8.91272 9.37568 10.06626 10.62409 10.71027 10.93182 11.26321 11.42565 14.40053 14.43836 14.46491 14.47753 14.49251 14.51856 14.54527 14.69241 14.71961 14.74626 14.86570 14.96791 15.11817 15.13878 15.23705 24.18186 24.27626 24.30503 24.42656 24.45265 24.46743 24.50041 24.96515 24.96744 25.10152 25.19600 25.36012 25.36980 25.76040 26.21944 26.44552 28.13761 36.19350 50.24647 50.48730 50.53165 216.10534 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 Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.401364 -0.685168 -0.755172 -0.750397 0.253396 0.015206 0.000373 -0.085199 0.162134 1.123657 0.154786 0.281919 0.965653 -0.351622 -0.329050 -0.749925 -0.729855 -0.546628 -0.293986 0.148377 0.143857 0.177407 0.184493 0.158091 0.129278 0.128578 0.271900 0.128255 0.175240 0.180817 0.129652 0.180841 0.184141 0.266496 0.133820 -0.00000 -2.8617 0.6204 3.1651 4.3118 -121.4005 -129.5868 -110.9742 10.1867 10.3250 0.4446 -0.7466 -8.9329 9.6796 10.1867 10.3250 0.4446 -5.5658 9.2459 -8.1103 -9.6837 11.4903 37.3925 1.6801 8.8956 4.5515 -11.2854 -3351.9712 -1862.8387 -1196.6755 129.0586 46.6063 18.3251 14.4516 14.2736 -16.3684 -903.8572 -745.3873 -498.3274 8.6307 35.7556 -15.5562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2022-07-11T00:00:00.000 0 Single Point ofurace CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1284.1279873 RMSD=3.506e-09 Dipole=-1.1851152,-0.2112227,-1.1952689 Quadrupole=-1.2932399,-6.6553311,7.948571,-7.3569427,-7.4633827,0.3146437 PG=C01 [X(C14H16Cl1N1O3)] 0 -1.1104962629 -2.9765550317 0.6477716278 0 3.6712817405 0.883878901 -0.3980490757 0 2.2938004695 2.2038018921 0.7742812476 0 1.8465608207 -1.2228614122 1.0480565538 0 0.2996455817 0.0421465455 -0.0131286948 0 1.3578779292 0.6196329745 -0.8536348325 0 2.1387039061 -0.3638749103 -1.7476019258 0 3.5790263238 -0.3112142616 -1.2097259386 0 -1.0545765598 0.5206297493 -0.1600413176 0 2.4595581046 1.3289168628 -0.029315575 0 -1.5787173313 1.4059073922 0.8001364506 0 -1.8036290531 0.106182019 -1.2743321463 0 0.6736649536 -0.9159821043 0.8872202955 0 -2.8930911082 1.851122578 0.6308369944 0 -3.1101840294 0.5829288001 -1.4064612158 0 -0.7627253183 1.8690890154 1.9808005867 0 -1.2216162668 -0.8152793866 -2.3155408109 0 -0.4241423403 -1.6333124313 1.662548848 0 -3.6538259301 1.4448775084 -0.4604055912 0 0.873371679 1.3980351642 -1.4418042544 0 2.0971262598 -0.0352701009 -2.787398557 0 1.7319583663 -1.3715050595 -1.6929226626 0 3.8005169464 -1.1594343128 -0.5636756072 0 4.3331474582 -0.2216783154 -1.9908085066 0 -3.3165306019 2.5312429157 1.361634324 0 -3.7047508951 0.2671849349 -2.2566703031 0 0.213042509 2.2451462099 1.6702544023 0 -1.2893804568 2.6558172449 2.5230481481 0 -0.5734371792 1.0561353964 2.6904168586 0 -0.7152214354 -1.665035157 -1.8560799499 0 -2.0042202594 -1.1984603642 -2.9718905746 0 -0.490460409 -0.2944773477 -2.9420486184 0 0.0292202209 -2.0932375864 2.53541727 0 -1.2608075194 -0.9986188297 1.9367196616 0 -4.670845662 1.8028047192 -0.5748388297