Gaussian 16 GINC-GARGANTA APULGAR Optimization pyribencarb CONF115 gas EM64L-G16RevC.01 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 678 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20ClN3O3)] C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 341.6638999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5864,-.563,2.9095;2.0358,-1.0484,-2.7436;-3.3587,4.248,1.5392;-2.9231,3.3688,-.4892;-4.1217,2.2246,1.0673;1.1674,-1.1723,-1.7007;4.78,-2.7967,-1.1856;-2.85,.22,.4216;-.7091,-.3927,-.5634;-1.932,.2664,-.6204;-4.142,.9892,.321;-2.5046,-.5062,1.5532;-.4073,-1.1297,.5825;.246,-.2937,-1.6864;-1.2982,-1.1857,1.6359;.0713,.7999,-2.6965;4.0248,-1.7573,-1.5096;3.0497,-2.0174,-2.6291;5.6939,-2.6689,-.2306;4.1439,-.519,-.8908;5.8746,-1.4713,.4537;5.0866,-.3854,.1137;-3.415,3.2862,.61;6.5297,-3.8757,.0707;-2.6691,5.4314,1.1743;-2.1963,.8512,-1.491;-4.3521,1.2135,-.7241;-4.9766,.3923,.688;.5385,-1.6489,.6515;-1.0537,-1.7467,2.5273;-4.3554,2.191,2.045;-.2199,1.7311,-2.2118;.9771,.9751,-3.2693;-.7183,.5437,-3.4064;2.6284,-3.0192,-2.51;3.5786,-1.9937,-3.585;3.5184,.3138,-1.1769;6.6172,-1.3962,1.2369;5.2054,.5594,.6283;5.9141,-4.773,.0948;7.2827,-4.0231,-.7052;7.0489,-3.7824,1.0233;-1.6262,5.2335,.9246;-3.1403,5.9315,.3274;-2.7125,6.0819,2.0442; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658800/Gau-36956.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658800/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CONF11 #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 pyribencarb CONF115 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 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7358 1.3627 1.4071 1.3386 1.4174 1.207 1.4434 1.3549 1.0058 1.2732 1.325 1.328 1.3895 1.507 1.3882 1.3904 1.3955 1.4775 1.0816 1.0893 1.0897 1.387 1.3808 1.0811 1.4989 1.0812 1.0895 1.0859 1.0923 1.5073 1.3894 1.0933 1.0927 1.3911 1.4985 1.3841 1.0802 1.384 1.0819 1.0824 1.0884 1.0912 1.0889 1.0904 1.0906 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.5328 116.2124 120.2299 118.0833 118.3858 114.0219 119.5089 119.9559 117.6703 122.324 118.3123 120.3728 121.3103 122.3102 117.403 120.2832 112.9749 108.8156 107.7875 109.5359 110.7634 106.7491 119.9324 118.6455 121.4191 120.5524 119.6884 119.7529 115.4768 125.4653 119.0578 119.7227 120.0044 120.2689 110.7932 112.0815 110.5588 108.6446 107.2435 107.3332 114.5205 122.7792 122.6824 114.0653 111.2373 105.2299 109.0523 109.4415 107.5595 121.7351 116.8006 121.4633 117.8795 121.3063 120.813 118.7283 120.3318 120.9398 119.3627 120.2643 120.3729 124.4612 110.529 124.9974 110.6682 110.5309 111.8925 107.1343 108.7196 107.7279 111.8838 111.8702 105.915 108.5766 109.2751 109.2508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 176.9453 -71.236 52.6201 168.8046 0.104 -178.6687 -60.194 61.8901 -179.1704 73.8519 -48.0299 -163.4372 -85.3082 152.81 37.4027 -170.4489 10.7863 -11.3507 169.8845 -179.6128 0.2654 178.565 0.0674 0.6357 -178.998 178.1162 -1.1987 0.6258 -178.6892 -101.1971 20.2788 137.7659 76.1727 -162.3514 -44.8643 178.1084 -1.2639 0.6815 -178.6908 0.3681 179.6638 -178.8615 0.4342 -0.7615 -179.8412 178.4605 -0.6192 -163.2153 16.8982 17.5786 -162.3079 -178.4829 0.7962 0.8972 -179.8237 0.1483 -179.1289 179.2274 -0.0498 -139.8818 -18.3422 101.3627 39.9924 161.532 -78.7631 164.7625 39.7375 -77.674 -16.7383 -141.7634 100.8252 -0.661 179.7274 -179.0369 1.3515 -0.7162 179.1972 178.9005 -1.1861 -42.9001 75.6227 -164.3171 137.4651 -104.0121 16.0481 0.5518 -179.404 -179.8345 0.2097 0.0969 -179.9473 -179.816 0.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 703 A 678 A 1077 703 2211.5357427216 45 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= 678 RedAO= T EigKep= 1.24D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 8.43D-07 NBFU= 675 Berny optimization. local minimum Step number 21 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00108 0.00255 0.00474 0.00670 0.01022 0.01313 0.01422 0.01460 0.01470 0.01590 0.01617 0.01790 0.01854 0.01994 0.02196 0.02214 0.02230 0.02241 0.02246 0.02250 0.02260 0.02275 0.02278 0.02286 0.02300 0.02307 0.02313 0.02477 0.02566 0.03521 0.05078 0.05894 0.06573 0.07109 0.07239 0.07255 0.07427 0.07438 0.08175 0.10105 0.10258 0.10742 0.11973 0.13329 0.14314 0.15019 0.15124 0.15979 0.15985 0.15997 0.15999 0.16000 0.16001 0.16002 0.16018 0.16030 0.16040 0.16063 0.16082 0.16129 0.16170 0.21252 0.22073 0.22215 0.22347 0.22535 0.22919 0.23550 0.23603 0.24707 0.24767 0.24934 0.24973 0.24986 0.24999 0.25006 0.25020 0.25113 0.25214 0.25461 0.27091 0.31012 0.31706 0.31812 0.32501 0.32647 0.34446 0.34454 0.34568 0.34647 0.34733 0.34753 0.34849 0.34869 0.34909 0.34955 0.35041 0.35163 0.35334 0.35594 0.35716 0.35768 0.35838 0.35867 0.35947 0.36103 0.38029 0.40200 0.42087 0.43188 0.43402 0.43559 0.44399 0.46033 0.46622 0.47070 0.47455 0.47921 0.48116 0.48915 0.51098 0.52540 0.56790 0.57211 0.58609 0.59595 0.80482 1.02056 -2.77954355e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34120 2.64309 2.69530 2.56378 2.71601 2.29656 2.75920 2.57556 1.90695 2.42685 2.52445 2.53324 2.64080 2.86244 2.63673 2.64256 2.65264 2.80585 2.04522 2.05925 2.05999 2.63241 2.62122 2.04502 2.84697 2.04572 2.06182 2.05627 2.06958 2.86302 2.63657 2.06576 2.06554 2.64308 2.84647 2.62776 2.04311 2.62956 2.04775 2.04961 2.06608 2.06625 2.06287 2.06252 2.06250 2.05630 1.90663 2.01205 2.09064 2.06637 2.04528 1.97427 2.07821 2.09135 2.05268 2.13806 2.06600 2.10221 2.11494 2.13211 2.04777 2.10316 1.97012 1.87943 1.87919 1.91175 1.93532 1.88526 2.09546 2.06389 2.12370 2.10532 2.08327 2.09454 2.01681 2.17244 2.09391 2.08639 2.09094 2.10579 1.93529 1.93007 1.92359 1.91498 1.88044 1.87795 1.99948 2.14716 2.13638 1.98913 1.92407 1.83062 1.91173 1.91163 1.89320 2.12452 2.03147 2.12719 2.05937 2.09965 2.12415 2.07590 2.09752 2.10977 2.08119 2.10111 2.10089 2.16855 1.92925 2.18523 1.92203 1.92209 1.95222 1.86957 1.89820 1.89760 1.93096 1.93085 1.83927 1.90450 1.92913 1.92873 3.05520 -1.33523 0.82266 2.85737 0.01589 -3.10794 -1.05093 1.06175 -3.13645 1.30917 -0.80320 -2.83215 -1.39966 2.77115 0.74220 -2.94932 0.21025 -0.23538 2.92418 3.13658 0.00241 3.12268 0.00001 0.00512 -3.13945 3.10772 -0.01600 0.01516 -3.10856 -1.73401 0.35988 2.43895 1.35606 -2.83323 -0.75416 3.10219 -0.02158 0.01103 -3.11273 -0.00093 3.12223 -3.13340 -0.01024 -0.00758 -3.13749 3.12481 -0.00509 -2.79760 0.33693 0.35338 -2.79527 -3.11040 0.01829 0.01368 -3.14082 0.00141 -3.12717 3.13124 0.00266 -2.52405 -0.39573 1.67851 0.62527 2.75359 -1.45536 3.01412 0.84957 -1.22478 -0.14627 -2.31081 1.89802 -0.00484 -3.14129 -3.12605 0.02069 -0.00523 3.13522 3.13950 -0.00323 -1.02204 1.03597 -3.13499 2.11658 -2.10860 0.00363 0.00454 -3.13717 3.14091 -0.00079 0.00021 -3.14128 -3.14024 0.00146 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 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0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 -0.00017 -0.00010 -0.00016 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00029 0.00028 0.00031 0.00035 0.00035 0.00038 0.00010 0.00011 0.00011 0.00017 0.00017 0.00018 0.00004 0.00002 -0.00004 -0.00005 0.00005 0.00005 -0.00005 -0.00005 0.00009 0.00010 0.00009 0.00019 0.00020 0.00019 -0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00000 -0.00000 0.00010 0.00012 -0.00002 -0.00001 -0.00002 -0.00022 -0.00025 -0.00023 -0.00002 -0.00005 -0.00003 0.00016 0.00019 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00026 -0.00027 -0.00025 -0.00027 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00052 0.00051 0.00056 0.00054 0.00053 0.00058 -0.00010 -0.00008 -0.00011 -0.00007 -0.00006 -0.00009 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00016 -0.00015 -0.00015 -0.00015 -0.00014 -0.00013 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.34122 2.64309 2.69534 2.56379 2.71605 2.29654 2.75922 2.57556 1.90696 2.42684 2.52444 2.53323 2.64080 2.86243 2.63672 2.64256 2.65264 2.80586 2.04521 2.05925 2.05999 2.63241 2.62122 2.04502 2.84697 2.04571 2.06183 2.05626 2.06958 2.86300 2.63656 2.06575 2.06554 2.64306 2.84647 2.62776 2.04311 2.62955 2.04775 2.04961 2.06608 2.06624 2.06287 2.06251 2.06249 2.05630 1.90662 2.01204 2.09063 2.06631 2.04527 1.97429 2.07823 2.09135 2.05267 2.13807 2.06599 2.10222 2.11494 2.13212 2.04776 2.10317 1.97013 1.87945 1.87917 1.91177 1.93531 1.88525 2.09546 2.06388 2.12371 2.10532 2.08327 2.09454 2.01682 2.17246 2.09388 2.08638 2.09094 2.10579 1.93528 1.93009 1.92358 1.91497 1.88042 1.87798 1.99948 2.14715 2.13639 1.98912 1.92406 1.83061 1.91174 1.91164 1.89321 2.12451 2.03148 2.12719 2.05937 2.09965 2.12416 2.07590 2.09752 2.10976 2.08119 2.10111 2.10088 2.16855 1.92925 2.18523 1.92203 1.92210 1.95223 1.86957 1.89819 1.89759 1.93095 1.93084 1.83926 1.90452 1.92914 1.92873 3.05524 -1.33523 0.82266 2.85737 0.01598 -3.10782 -1.05096 1.06174 -3.13647 1.30895 -0.80345 -2.83238 -1.39968 2.77110 0.74217 -2.94915 0.21043 -0.23543 2.92416 3.13657 0.00241 3.12269 -0.00000 0.00511 -3.13944 3.10771 -0.01599 0.01515 -3.10856 -1.73401 0.35992 2.43898 1.35607 -2.83318 -0.75413 3.10219 -0.02158 0.01103 -3.11274 -0.00092 3.12223 -3.13338 -0.01023 -0.00759 -3.13749 3.12480 -0.00510 -2.79786 0.33666 0.35313 -2.79554 -3.11040 0.01829 0.01368 -3.14081 0.00141 -3.12717 3.13123 0.00265 -2.52352 -0.39522 1.67907 0.62581 2.75412 -1.45478 3.01402 0.84949 -1.22489 -0.14634 -2.31087 1.89793 -0.00482 -3.14128 -3.12605 0.02068 -0.00521 3.13525 3.13951 -0.00323 -1.02221 1.03582 -3.13514 2.11643 -2.10873 0.00349 0.00453 -3.13717 3.14091 -0.00080 0.00019 -3.14129 -3.14025 0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001726 0.000438 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.972476e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7681 1.3987 1.4263 1.3567 1.4373 1.2153 1.4601 1.3629 1.0091 1.2842 1.3359 1.3405 1.3974 1.5147 1.3953 1.3984 1.4037 1.4848 1.0823 1.0897 1.0901 1.393 1.3871 1.0822 1.5066 1.0825 1.0911 1.0881 1.0952 1.515 1.3952 1.0932 1.093 1.3987 1.5063 1.3906 1.0812 1.3915 1.0836 1.0846 1.0933 1.0934 1.0916 1.0914 1.0914 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.2419 115.282 119.7849 118.3941 117.1861 113.1171 119.0729 119.8256 117.61 122.5016 118.373 120.448 121.1769 122.1607 117.3289 120.5024 112.8795 107.6836 107.6698 109.5354 110.8855 108.0176 120.0612 118.2522 121.679 120.6258 119.3623 120.0085 115.5549 124.4717 119.972 119.5411 119.8018 120.653 110.8842 110.5846 110.2135 109.7202 107.7411 107.5986 114.5619 123.0232 122.4057 113.9686 110.2412 104.8868 109.534 109.5283 108.4721 121.726 116.3945 121.8792 117.9933 120.3012 121.7049 118.9402 120.1791 120.8807 119.2432 120.3849 120.3719 124.249 110.5378 125.2046 110.1243 110.1277 111.8542 107.1183 108.759 108.7243 110.6358 110.6298 105.3826 109.1197 110.5312 110.508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 175.0501 -76.5028 47.1348 163.715 0.9103 -178.0719 -60.214 60.8339 -179.7055 75.0099 -46.02 -162.2701 -80.1948 158.7752 42.5252 -168.9833 12.0463 -13.4864 167.5432 179.7131 0.1381 178.9162 0.0004 0.2932 -179.877 178.0592 -0.9167 0.8685 -178.1073 -99.3515 20.6199 139.7418 77.6967 -162.332 -43.21 177.7422 -1.2365 0.6321 -178.3466 -0.0535 178.8905 -179.5305 -0.5865 -0.4345 -179.7648 179.0385 -0.2918 -160.2907 19.3048 20.2472 -160.1573 -178.2129 1.0477 0.7835 -179.9558 0.0806 -179.1737 179.4066 0.1523 -144.6172 -22.6737 96.1716 35.8255 157.7689 -83.3858 172.6964 48.6771 -70.1748 -8.3804 -132.3997 108.7485 -0.2775 -179.9828 -179.1094 1.1852 -0.2996 179.6351 179.88 -0.1853 -58.5586 59.3569 -179.6217 121.2708 -120.8136 0.2077 0.2599 -179.7463 179.9609 -0.0454 0.0119 -179.9819 -179.9224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0444184191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 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5.310881 6.304304 8.003007 7.200400 3.700299 5.988995 7.247093 4.698739 6.711768 7.596931 1.782041 0.000000 7.161951 3.168679 6.747836 4.672578 5.962723 3.038545 6.794170 4.501386 3.050536 3.144992 5.203716 5.473219 4.394192 2.146925 5.443055 1.095176 5.547857 4.564786 7.830074 5.473556 7.851972 6.762976 5.613657 9.187692 6.955486 2.550253 4.694363 6.053047 4.810879 6.447809 6.821298 1.765803 1.761833 0.000000 8.629692 2.075606 10.244233 8.739556 9.281174 2.466822 2.611114 7.012373 4.673027 5.935713 8.373973 7.012211 4.726980 3.712702 5.997483 4.598961 2.144265 1.093153 3.907888 3.315615 4.695423 4.454520 9.287827 4.854686 10.623538 6.283045 8.368935 8.948027 4.028150 6.374155 9.798999 5.560809 4.372821 4.929678 0.000000 9.859840 2.007505 10.695094 9.054975 9.993309 3.199692 2.760639 7.935990 5.528808 6.690040 9.194110 8.154092 5.892829 4.230540 7.254183 4.576621 2.144105 1.093036 4.008367 3.183686 4.694292 4.358484 9.773804 5.028199 10.852390 6.800580 9.047634 9.899832 5.296152 7.751267 10.604444 5.543774 3.961078 4.903640 1.773943 0.000000 8.245633 2.501348 8.343455 7.192901 8.164121 2.762335 3.367365 6.523939 4.253319 5.417047 7.801174 6.627718 4.477250 3.265858 5.737878 3.663055 2.153534 2.774346 3.827951 1.081168 3.393479 2.163975 7.742834 5.332252 8.349874 5.683091 7.891916 8.663601 3.945091 6.213232 8.623449 4.056523 3.156947 4.630320 3.622955 3.411301 0.000000 10.783748 6.107308 11.673721 11.036346 11.602578 6.319596 3.365617 9.913405 7.809584 9.111838 11.328301 9.508424 7.343891 7.193488 8.280986 7.920861 3.808398 5.319817 2.157380 3.390418 1.083623 2.158319 11.326017 2.760228 11.703191 9.648560 11.668320 12.042840 6.406303 8.202380 11.798360 8.294444 7.430401 8.849085 5.747966 5.750017 4.305589 0.000000 9.337631 4.898188 9.434796 8.796548 9.586908 5.011327 3.862619 8.167911 6.161251 7.312727 9.464774 7.974067 5.961134 5.534971 6.949637 6.026916 3.380452 4.697308 3.392881 2.153074 2.153792 1.084608 9.140514 4.689006 9.338839 7.733855 9.749915 10.295954 5.263726 7.110129 9.842273 6.188559 5.558458 7.057022 5.397130 5.258022 2.507406 2.496070 0.000000 11.204336 6.238224 13.267031 12.330328 12.609662 6.454415 2.711482 10.449188 8.268931 9.666231 11.952640 9.939549 7.663210 7.666446 8.594444 8.681198 3.979772 4.952870 2.144176 4.727530 3.255848 4.425018 12.633466 1.093323 13.587095 10.280168 12.251912 12.467368 6.595497 8.405867 12.849091 9.387826 8.311604 9.329163 4.754599 5.269284 5.779244 3.521631 5.340932 0.000000 12.316719 6.281546 13.839899 12.759436 13.331623 6.850897 2.716997 11.240120 8.909630 10.293231 12.704968 10.912696 8.545020 8.050343 9.632038 8.811653 3.982647 4.949493 2.144286 4.726050 3.253392 4.422338 13.200630 1.093412 14.003171 10.758721 12.888569 13.320545 7.528844 9.596584 13.663987 9.546811 8.241328 9.444250 5.027280 4.930010 5.777751 3.518960 5.337420 1.759163 0.000000 11.984550 6.922540 13.549372 12.745603 13.176140 7.238230 3.345817 11.204395 9.011056 10.395342 12.687992 10.722045 8.454890 8.352518 9.395933 9.218127 4.466598 5.743322 2.164419 4.795495 2.657053 4.042302 13.054764 1.091621 13.714761 10.970750 13.004254 13.294607 7.407106 9.218771 13.391165 9.805667 8.730405 9.989278 5.851226 5.992453 5.867205 2.424018 4.745274 1.776125 1.775811 0.000000 6.554921 8.116565 2.088687 2.658216 3.919392 7.450381 10.606238 5.193558 5.856106 5.164155 4.974785 5.898484 6.500142 6.330482 6.522560 5.855248 9.371719 9.340221 10.980899 8.376064 10.202187 8.863669 2.658870 12.443668 1.091438 4.936846 5.086991 5.902807 7.232628 7.264553 4.229425 4.782041 6.383094 6.353663 9.858242 9.998959 7.392033 10.739045 8.339199 12.726084 13.071343 12.787416 0.000000 7.094814 9.235833 2.088606 2.676983 3.902504 8.576596 12.034174 5.735467 6.833467 5.854873 5.046837 6.633944 7.605156 7.357388 7.520196 6.734931 10.763825 10.549671 12.516941 9.869595 11.820258 10.474370 2.663211 13.988604 1.091429 5.425315 4.952912 5.847889 8.462902 8.321410 4.288848 5.672268 7.348535 6.977528 11.020424 11.154512 8.851246 12.412171 10.011935 14.236588 14.577825 14.395255 1.778429 0.000000 6.890327 9.807042 2.019771 3.727977 4.254400 9.041394 12.195720 6.118006 7.247891 6.429857 5.603618 6.681548 7.730685 7.919986 7.475644 7.549575 10.999534 11.008642 12.508740 9.985455 11.681124 10.379212 3.239473 13.939996 1.088149 6.280934 5.842116 6.320361 8.516862 8.095213 4.247371 6.490030 8.139987 7.988749 11.467720 11.714347 9.043326 12.143844 9.794931 14.183377 14.627971 14.228576 1.791191 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7364,3.1558,.584;-2.7025,-1.0705,-1.8372;5.2722,-1.6027,1.626;4.1161,-2.1066,-.2668;4.9879,-.0171,.0766;-1.7532,-.1412,-1.3995;-5.7057,.2484,-.2314;2.8565,.93,-.7638;.4897,.3221,-.8959;1.8357,.0712,-1.1801;4.3006,.5843,-1.0627;2.4926,2.0574,-.0267;.1659,1.4771,-.1668;-.5634,-.6218,-1.3481;1.1607,2.3409,.2671;-.1983,-2.0358,-1.7183;-4.56,-.429,-.3461;-4.0024,-.4896,-1.7535;-6.2906,.3401,.9713;-3.9342,-1.0529,.7336;-5.7297,-.2496,2.1088;-4.5363,-.954,1.9831;4.7291,-1.3111,.4174;-7.5809,1.115,1.031;5.0967,-2.9594,2.0665;2.1257,-.8181,-1.7244;4.3419,-.127,-1.8872;4.8603,1.4727,-1.3555;-.8704,1.6849,.0654;.9126,3.2247,.8408;5.3336,.591,.804;.599,-2.4125,-1.0758;-1.0671,-2.6869,-1.6455;.1597,-2.0758,-2.7526;-3.9971,.5135,-2.188;-4.6369,-1.131,-2.3706;-3.0068,-1.5899,.5907;-6.221,-.1547,3.07;-4.0811,-1.4207,2.8499;-7.4213,2.1388,.6824;-8.3232,.6614,.3686;-7.9884,1.1483,2.0432;4.036,-3.2013,2.1542;5.5652,-3.6544,1.3674;5.5818,-3.0121,3.0392; 0.3416825 0.0762721 0.0718584 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= 684 684 684 684 684 MxSgAt= 45 MxSgA2= 45. 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.36D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 1.94048592e-01 -2.43540325e-01 8.80906004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008486129 -0.001071707 0.011947118 0.004975041 0.008724669 -0.016563131 -0.002913335 0.003760519 0.012588588 0.006688264 0.001017278 -0.013818859 -0.004912539 -0.000325109 0.003947398 -0.003097044 -0.009777998 0.012505522 -0.001326664 -0.010019779 -0.005656817 -0.001682583 0.000405374 -0.001777554 0.001480747 -0.000052761 -0.002233000 -0.002354706 0.003141720 -0.005266139 -0.004434021 -0.006465732 -0.005387787 0.003366195 -0.000218806 -0.003832339 0.004350818 -0.002869266 0.002486829 -0.008157132 0.007182168 0.001843226 0.002497218 -0.003183824 0.003511564 0.001306218 0.003803902 -0.003699741 -0.003571495 0.003668044 -0.002938752 0.006878333 -0.008324730 -0.002764599 0.005498117 -0.002500756 0.004968485 -0.002585494 0.004687127 -0.000754356 0.003423224 0.001368614 0.004008541 0.000735462 0.004961747 0.002550610 -0.003871021 -0.004713022 0.001097365 0.002469166 -0.002967688 0.001725716 0.005566363 0.011532973 -0.001042581 -0.000362056 0.000630163 0.000271357 0.000858610 0.001513507 -0.000840415 -0.000404100 -0.000555285 0.000989624 0.000788185 -0.000187967 -0.000492172 -0.000288808 -0.000460389 0.001182722 0.000412118 0.001447101 0.002491018 -0.000732254 0.001020159 0.001119724 0.002186908 -0.001683718 -0.000110401 -0.001538926 -0.000917027 -0.001014349 -0.001340089 0.000154184 0.000685339 0.000239274 0.000807788 -0.000851173 -0.001769900 -0.000359254 -0.001353748 0.000842395 0.000026514 0.000970907 0.000216897 0.001475221 0.000807022 -0.001832235 -0.001539838 -0.000336500 0.001266448 -0.000043764 -0.002282642 0.001021344 0.000561974 0.001900592 0.000728126 -0.002412153 -0.000694339 -0.001516854 -0.001379345 -0.001564611 -0.000618086 0.000139170 0.001676732 0.016563131 0.004253434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.43096009042 -1548.43096140462 -0.000001314202 -1548.43096140268 0.000000001942 -1548.43096141989 -0.000000017212 -1548.43096142068 -0.000000000789 -1548.43096142093 -0.000000000253 -1548.43096142085 0.000000000081 -1548.43096142101 -0.000000000163 -1548.43096142 8 1.542862627728e+03 -8.010562042879e+03 2.729345687004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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) PT72274.800S 2022-05-13T15:57:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.381576 0.190718 -0.153219 -0.343175 -0.310327 -0.245073 0.071392 0.125336 0.620690 -0.144424 -0.736248 -0.019378 -0.289160 -0.005212 -0.543948 -0.681448 -0.476071 -0.065979 -0.060319 0.425149 0.056062 -0.670164 0.077127 -0.305255 -0.160839 0.140213 0.169950 0.196886 0.156464 0.141222 0.288382 0.182165 0.173985 0.171446 0.177163 0.174380 0.130599 0.122441 0.126629 0.155592 0.160407 0.134060 0.154794 0.156963 0.148444 -0.00000 -101.56516 -19.17263 -19.16988 -19.10357 -14.36349 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22643 -10.22616 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19175 -10.19031 -10.18156 -10.18023 -10.17657 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0.12679 0.12708 0.13027 0.13413 0.13796 0.13939 0.14216 0.14616 0.14646 0.15036 0.15287 0.15452 0.15722 0.15866 0.16378 0.16578 0.16845 0.17110 0.17257 0.17764 0.17816 0.18124 0.18442 0.18604 0.18986 0.19319 0.19437 0.19766 0.20001 0.20442 0.20560 0.20812 0.21198 0.21348 0.21598 0.21742 0.21970 0.22120 0.22329 0.22463 0.22657 0.23016 0.23142 0.23404 0.23643 0.24182 0.24285 0.24522 0.24761 0.24782 0.24965 0.25434 0.25876 0.26238 0.26260 0.26362 0.26655 0.27027 0.27366 0.27481 0.27923 0.28077 0.28334 0.28803 0.29122 0.29146 0.29419 0.29937 0.30092 0.30456 0.30823 0.30885 0.31518 0.31689 0.32214 0.32330 0.32904 0.33642 0.33774 0.34022 0.34253 0.34539 0.35166 0.35413 0.36193 0.36480 0.36951 0.37319 0.37479 0.37954 0.38683 0.38764 0.39330 0.40155 0.40619 0.41471 0.41640 0.42400 0.43032 0.43112 0.43443 0.44358 0.44641 0.45570 0.46849 0.47539 0.47906 0.48863 0.49590 0.49671 0.50783 0.50910 0.51673 0.52083 0.52723 0.53631 0.53972 0.54082 0.55121 0.55214 0.55674 0.56945 0.57118 0.57749 0.57851 0.58143 0.58924 0.59124 0.59843 0.60188 0.60862 0.61141 0.61489 0.62013 0.62450 0.62790 0.63259 0.63980 0.64527 0.64665 0.65132 0.65679 0.66449 0.66691 0.67640 0.67728 0.67943 0.68502 0.69043 0.69558 0.69624 0.70101 0.70387 0.71035 0.71232 0.71692 0.71956 0.72795 0.73109 0.73348 0.73622 0.74221 0.74585 0.75487 0.75868 0.76108 0.77533 0.77771 0.78826 0.79601 0.79835 0.81099 0.81950 0.82307 0.83506 0.83734 0.84299 0.85406 0.85713 0.86660 0.86949 0.88034 0.88421 0.89095 0.89161 0.89604 0.89830 0.90805 0.91326 0.91965 0.93014 0.93165 0.93689 0.94568 0.95590 0.95822 0.96462 0.96674 0.97498 0.97700 0.98574 0.99383 0.99684 1.00297 1.00896 1.01417 1.01839 1.02062 1.03652 1.04264 1.04627 1.04744 1.06619 1.07785 1.08068 1.08732 1.10207 1.11224 1.12453 1.13196 1.14203 1.14791 1.16518 1.17159 1.17702 1.18194 1.19066 1.20012 1.21032 1.23040 1.23906 1.24164 1.25964 1.26896 1.27670 1.28386 1.28959 1.30016 1.30668 1.32042 1.32469 1.33693 1.34545 1.36992 1.37926 1.38964 1.39451 1.40749 1.42126 1.42740 1.43956 1.45231 1.45596 1.45770 1.46181 1.47455 1.48070 1.48956 1.51125 1.51417 1.52946 1.53338 1.53824 1.54244 1.55006 1.55244 1.55789 1.56120 1.56455 1.57010 1.57050 1.57779 1.59451 1.59891 1.60411 1.61369 1.61975 1.62411 1.63063 1.64130 1.64709 1.65612 1.66123 1.66720 1.67748 1.68754 1.69735 1.70304 1.70939 1.71300 1.72138 1.73018 1.73546 1.74554 1.74625 1.75403 1.75917 1.77116 1.77587 1.79216 1.80194 1.80856 1.81643 1.82943 1.83474 1.83852 1.84741 1.84901 1.85245 1.86720 1.86874 1.88163 1.89459 1.89552 1.90367 1.91334 1.92918 1.93667 1.93936 1.94870 1.95198 1.96297 1.97064 1.97815 1.99573 2.01504 2.02171 2.03021 2.03854 2.05736 2.06796 2.07512 2.08285 2.09915 2.10320 2.10914 2.11346 2.12247 2.13319 2.14176 2.15068 2.15867 2.17966 2.18395 2.19714 2.20433 2.22079 2.23453 2.24540 2.25118 2.26889 2.27325 2.30878 2.31342 2.32662 2.34108 2.37023 2.38048 2.38527 2.40502 2.41211 2.41709 2.42479 2.44768 2.45287 2.46283 2.46830 2.47075 2.47617 2.48939 2.49072 2.49889 2.50624 2.51693 2.51899 2.52745 2.53411 2.55282 2.55858 2.56365 2.58587 2.59101 2.59517 2.61583 2.62592 2.63110 2.63780 2.63993 2.65061 2.66037 2.66837 2.67065 2.68232 2.68454 2.70426 2.70850 2.71782 2.72609 2.72954 2.73475 2.74273 2.75777 2.76722 2.77406 2.77635 2.79062 2.80416 2.81257 2.81725 2.81981 2.83205 2.83605 2.85038 2.85478 2.86285 2.87950 2.88543 2.90929 2.91235 2.92111 2.93330 2.94231 2.94547 2.95898 2.97910 2.98977 3.00492 3.01538 3.02572 3.03544 3.04216 3.04981 3.05736 3.06683 3.08215 3.08871 3.10731 3.12002 3.14891 3.16285 3.19033 3.20468 3.21218 3.22287 3.23061 3.25326 3.29433 3.33207 3.35459 3.38151 3.38434 3.39407 3.41491 3.43257 3.43953 3.46816 3.50226 3.52274 3.56938 3.58128 3.60597 3.62106 3.64158 3.68788 3.77220 3.79003 3.79113 3.79461 3.81861 3.82610 3.83234 3.85280 3.86554 3.89698 3.90441 3.94053 3.96784 3.97432 3.98545 4.00090 4.03828 4.04377 4.07433 4.08459 4.12142 4.17413 4.21375 4.27850 4.31105 4.35278 4.45783 4.48106 4.49813 4.73904 4.81154 4.84057 4.89627 5.00745 5.09061 5.10896 5.22952 5.26563 5.39674 5.50612 5.69477 5.77181 5.87052 9.80053 23.55114 23.69792 23.83657 23.87112 23.88636 23.89129 23.90142 23.90871 23.91895 23.95665 23.96318 23.98186 24.00656 24.03474 24.07864 24.08899 24.15071 24.16098 25.87829 26.19678 26.70069 35.57816 35.59891 35.68966 49.90412 49.94874 50.02367 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400782 0.164629 -0.166532 -0.341480 -0.291969 -0.239529 0.054402 0.116036 0.651229 -0.154989 -0.773773 -0.017658 -0.299721 -0.004434 -0.561010 -0.656131 -0.502976 -0.080942 -0.053940 0.545864 0.076025 -0.783414 0.065509 -0.277565 -0.158528 0.147295 0.172542 0.198288 0.158966 0.144932 0.286262 0.178711 0.176034 0.175231 0.178495 0.175761 0.132977 0.123157 0.128549 0.157742 0.156535 0.133161 0.156245 0.158964 0.150266 -0.00000 1.74495682e-01 -3.23289611e-01 8.92624538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4435 -0.8217 2.2688 2.4535 -147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510 1.6010 -4.0756 2.4746 -0.6930 -6.1924 -3.3510 39.2872 -24.9128 14.1029 22.7968 -1.7224 73.0758 10.0287 -23.2588 23.5722 -30.6343 -15344.2768 -2525.3658 -1538.4468 -143.1479 -167.7130 -151.8691 -34.3084 35.8510 -25.3915 -3013.6804 -2703.5738 -654.8847 -79.6599 130.7388 -45.0433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4309614 6.552E-9 3.882E-6 4.4580714,-1.0768385,-3.3812328,0.7372028,4.1109176,0.9919247 C01 [X(C18H20Cl1N3O3)] 0.2962855 0.6977312 0.5976031 0.000000067 -0.000000625 0.000000116 0.000010544 0.000000909 -0.000009725 0.000000885 -0.000005702 -0.000001108 -0.000002723 -0.000001089 0.000006825 0.000006370 0.000003988 -0.000003438 -0.000016756 0.000010821 0.000011205 0.000001208 0.000009146 0.000002360 -0.000008883 -0.000000041 0.000008206 -0.000010952 0.000002292 0.000001589 0.000008042 -0.000001275 -0.000002575 0.000004538 -0.000000542 0.000001691 0.000001659 0.000001222 -0.000005970 -0.000000782 -0.000000457 -0.000001203 0.000015860 -0.000007573 -0.000006648 -0.000000552 -0.000000625 0.000001832 0.000001015 -0.000005242 0.000001437 0.000000667 -0.000003916 -0.000006720 0.000002150 0.000001233 0.000002349 -0.000003039 -0.000004026 0.000000340 0.000000306 -0.000000265 0.000003291 0.000000905 -0.000003258 -0.000000413 -0.000002230 -0.000000349 -0.000001623 -0.000000955 0.000001783 -0.000001754 -0.000001124 0.000002496 -0.000002263 0.000002539 0.000003998 -0.000002547 -0.000000979 -0.000000635 0.000000835 -0.000002584 -0.000001783 -0.000000779 -0.000000505 0.000000583 -0.000001155 -0.000000546 -0.000000216 0.000000192 -0.000000121 -0.000000317 -0.000001263 -0.000003438 -0.000001731 -0.000001489 0.000001627 0.000001301 0.000000382 -0.000001905 0.000001084 -0.000000914 -0.000001617 0.000002086 0.000001966 -0.000000232 0.000000425 -0.000000655 0.000000619 -0.000002219 0.000000148 0.000000704 0.000000522 0.000000436 0.000000028 0.000000412 0.000000033 0.000000126 -0.000000467 0.000000590 0.000000684 0.000000594 0.000001083 0.000000169 -0.000000526 0.000001148 0.000000937 -0.000001202 0.000000132 -0.000001257 -0.000000286 0.000001798 -0.000000456 -0.000000613 0.000001853 -0.000000014 0.000000087 0.000000402 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8262,-.5958,2.8754;2.028,-1.0881,-2.6625;-3.3879,4.3071,1.5128;-2.991,3.4243,-.5455;-4.2114,2.2876,1.0239;1.1095,-1.2269,-1.6168;4.9077,-2.8315,-1.2466;-2.9601,.2386,.4059;-.7766,-.3889,-.5036;-1.991,.2978,-.5992;-4.2388,1.0389,.2677;-2.6717,-.5241,1.5382;-.5342,-1.1588,.6448;.2307,-.2908,-1.59;-1.4752,-1.2266,1.6617;.1694,.8497,-2.5725;4.0575,-1.8256,-1.4699;3.0278,-2.0986,-2.5472;5.8706,-2.6785,-.3266;4.1211,-.6105,-.7871;6.004,-1.4964,.4089;5.1156,-.452,.1718;-3.4799,3.3417,.5641;6.797,-3.8491,-.1259;-2.6712,5.4889,1.1185;-2.2063,.9158,-1.4612;-4.3999,1.29,-.7804;-5.0973,.4622,.6121;.4019,-1.6938,.7371;-1.2831,-1.8095,2.5534;-4.3966,2.2525,2.0152;-.1613,1.7671,-2.0833;1.1417,1.0097,-3.0341;-.5434,.6222,-3.3723;2.563,-3.0721,-2.3703;3.5181,-2.1213,-3.5238;3.4095,.1744,-1.0029;6.7882,-1.4019,1.1508;5.198,.4752,.7286;6.2261,-4.7354,.1639;7.3095,-4.0882,-1.0617;7.5461,-3.6475,.6422;-1.6429,5.2428,.8479;-3.1594,5.9689,.2685;-2.6911,6.1423,1.9884; Gaussian 16 GINC-GARGANTA APULGAR Optimization pyribencarb CONF115 gas EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8262,-.5958,2.8754;2.028,-1.0881,-2.6625;-3.3879,4.3071,1.5128;-2.991,3.4243,-.5455;-4.2114,2.2876,1.0239;1.1095,-1.2269,-1.6168;4.9077,-2.8315,-1.2466;-2.9601,.2386,.4059;-.7766,-.3889,-.5036;-1.991,.2978,-.5992;-4.2388,1.0389,.2677;-2.6717,-.5241,1.5382;-.5342,-1.1588,.6448;.2307,-.2908,-1.59;-1.4752,-1.2266,1.6617;.1694,.8497,-2.5725;4.0575,-1.8256,-1.4699;3.0278,-2.0986,-2.5472;5.8706,-2.6785,-.3266;4.1211,-.6105,-.7871;6.004,-1.4964,.4089;5.1156,-.452,.1718;-3.4799,3.3417,.5641;6.797,-3.8491,-.1259;-2.6712,5.4889,1.1185;-2.2063,.9158,-1.4612;-4.3999,1.29,-.7804;-5.0973,.4622,.6121;.4019,-1.6938,.7371;-1.2831,-1.8095,2.5534;-4.3966,2.2525,2.0152;-.1613,1.7671,-2.0833;1.1417,1.0097,-3.0341;-.5434,.6222,-3.3723;2.563,-3.0721,-2.3703;3.5181,-2.1213,-3.5238;3.4095,.1744,-1.0029;6.7882,-1.4019,1.1508;5.198,.4752,.7286;6.2261,-4.7354,.1639;7.3095,-4.0882,-1.0617;7.5461,-3.6475,.6422;-1.6429,5.2428,.8479;-3.1594,5.9689,.2685;-2.6911,6.1423,1.9884; Optimization pyribencarb CONF115 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 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CONF115/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7681 1.3987 1.4263 1.3567 1.4373 1.2153 1.4601 1.3629 1.0091 1.2842 1.3359 1.3405 1.3974 1.5147 1.3953 1.3984 1.4037 1.4848 1.0823 1.0897 1.0901 1.393 1.3871 1.0822 1.5066 1.0825 1.0911 1.0881 1.0952 1.515 1.3952 1.0932 1.093 1.3987 1.5063 1.3906 1.0812 1.3915 1.0836 1.0846 1.0933 1.0934 1.0916 1.0914 1.0914 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.2419 115.282 119.7849 118.3941 117.1861 113.1171 119.0729 119.8256 117.61 122.5016 118.373 120.448 121.1769 122.1607 117.3289 120.5024 112.8795 107.6836 107.6698 109.5354 110.8855 108.0176 120.0612 118.2522 121.679 120.6258 119.3623 120.0085 115.5549 124.4717 119.972 119.5411 119.8018 120.653 110.8842 110.5846 110.2135 109.7202 107.7411 107.5986 114.5619 123.0232 122.4057 113.9686 110.2412 104.8868 109.534 109.5283 108.4721 121.726 116.3945 121.8792 117.9933 120.3012 121.7049 118.9402 120.1791 120.8807 119.2432 120.3849 120.3719 124.249 110.5378 125.2046 110.1243 110.1277 111.8542 107.1183 108.759 108.7243 110.6358 110.6298 105.3826 109.1197 110.5312 110.508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 175.0501 -76.5028 47.1348 163.715 0.9103 -178.0719 -60.214 60.8339 -179.7055 75.0099 -46.02 -162.2701 -80.1948 158.7752 42.5252 -168.9833 12.0463 -13.4864 167.5432 179.7131 0.1381 178.9162 0.0004 0.2932 -179.877 178.0592 -0.9167 0.8685 -178.1073 -99.3515 20.6199 139.7418 77.6967 -162.332 -43.21 177.7422 -1.2365 0.6321 -178.3466 -0.0535 178.8905 -179.5305 -0.5865 -0.4345 -179.7648 179.0385 -0.2918 -160.2907 19.3048 20.2472 -160.1573 -178.2129 1.0477 0.7835 -179.9558 0.0806 -179.1737 179.4066 0.1523 -144.6172 -22.6737 96.1716 35.8255 157.7689 -83.3858 172.6964 48.6771 -70.1748 -8.3804 -132.3997 108.7485 -0.2775 -179.9828 -179.1094 1.1852 -0.2996 179.6351 179.88 -0.1853 -58.5586 59.3569 -179.6217 121.2708 -120.8136 0.2077 0.2599 -179.7463 179.9609 -0.0454 0.0119 -179.9819 -179.9224 0.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00039 0.00122 0.00240 0.00324 0.00400 0.00525 0.00550 0.01047 0.01110 0.01418 0.01474 0.01570 0.01724 0.01762 0.01817 0.01886 0.01977 0.02117 0.02153 0.02252 0.02313 0.02364 0.02425 0.02558 0.02660 0.02697 0.02718 0.02965 0.02969 0.05065 0.05163 0.05539 0.05616 0.05676 0.05758 0.05805 0.06047 0.06654 0.07981 0.08356 0.08460 0.09040 0.10202 0.10996 0.11370 0.11397 0.11760 0.12016 0.12094 0.12126 0.12249 0.12773 0.12844 0.13664 0.13996 0.14094 0.14279 0.14653 0.15232 0.15372 0.18251 0.18284 0.18731 0.18743 0.19139 0.19313 0.19352 0.19886 0.19983 0.20742 0.20786 0.21177 0.21287 0.22316 0.22585 0.23251 0.23454 0.24612 0.24984 0.25276 0.27366 0.28019 0.28695 0.29629 0.29969 0.30836 0.31941 0.32270 0.33059 0.33193 0.33277 0.33549 0.33557 0.33750 0.33837 0.33857 0.33962 0.34067 0.34292 0.34577 0.34829 0.34917 0.35393 0.35500 0.35788 0.36049 0.36524 0.36914 0.37015 0.37053 0.37241 0.39157 0.41949 0.43178 0.43661 0.44124 0.44550 0.46269 0.46577 0.46980 0.47822 0.48353 0.49928 0.50324 0.50545 0.54437 0.72937 0.82386 Angle between quadratic step and forces= 79.03 degrees. 1 2 3 0.00287786 0.00000294 0.00000000 0.00000242 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34120 2.64309 2.69530 2.56378 2.71601 2.29656 2.75920 2.57556 1.90695 2.42685 2.52445 2.53324 2.64080 2.86244 2.63673 2.64256 2.65264 2.80585 2.04522 2.05925 2.05999 2.63241 2.62122 2.04502 2.84697 2.04572 2.06182 2.05627 2.06958 2.86302 2.63657 2.06576 2.06554 2.64308 2.84647 2.62776 2.04311 2.62956 2.04775 2.04961 2.06608 2.06625 2.06287 2.06252 2.06250 2.05630 1.90663 2.01205 2.09064 2.06637 2.04528 1.97427 2.07821 2.09135 2.05268 2.13806 2.06600 2.10221 2.11494 2.13211 2.04777 2.10316 1.97012 1.87943 1.87919 1.91175 1.93532 1.88526 2.09546 2.06389 2.12370 2.10532 2.08327 2.09454 2.01681 2.17244 2.09391 2.08639 2.09094 2.10579 1.93529 1.93007 1.92359 1.91498 1.88044 1.87795 1.99948 2.14716 2.13638 1.98913 1.92407 1.83062 1.91173 1.91163 1.89320 2.12452 2.03147 2.12719 2.05937 2.09965 2.12415 2.07590 2.09752 2.10977 2.08119 2.10111 2.10089 2.16855 1.92925 2.18523 1.92203 1.92209 1.95222 1.86957 1.89820 1.89760 1.93096 1.93085 1.83927 1.90450 1.92913 1.92873 3.05520 -1.33523 0.82266 2.85737 0.01589 -3.10794 -1.05093 1.06175 -3.13645 1.30917 -0.80320 -2.83215 -1.39966 2.77115 0.74220 -2.94932 0.21025 -0.23538 2.92418 3.13658 0.00241 3.12268 0.00001 0.00512 -3.13945 3.10772 -0.01600 0.01516 -3.10856 -1.73401 0.35988 2.43895 1.35606 -2.83323 -0.75416 3.10219 -0.02158 0.01103 -3.11273 -0.00093 3.12223 -3.13340 -0.01024 -0.00758 -3.13749 3.12481 -0.00509 -2.79760 0.33693 0.35338 -2.79527 -3.11040 0.01829 0.01368 -3.14082 0.00141 -3.12717 3.13124 0.00266 -2.52405 -0.39573 1.67851 0.62527 2.75359 -1.45536 3.01412 0.84957 -1.22478 -0.14627 -2.31081 1.89802 -0.00484 -3.14129 -3.12605 0.02069 -0.00523 3.13522 3.13950 -0.00323 -1.02204 1.03597 -3.13499 2.11658 -2.10860 0.00363 0.00454 -3.13717 3.14091 -0.00079 0.00021 -3.14128 -3.14024 0.00146 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00004 0.00022 0.00021 0.00005 -0.00003 0.00005 0.00001 -0.00004 -0.00012 -0.00002 0.00008 -0.00002 0.00007 0.00008 0.00013 0.00009 0.00008 0.00013 0.00010 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00011 0.00011 0.00001 0.00003 0.00002 -0.00009 -0.00010 -0.00214 -0.00207 -0.00203 -0.00196 -0.00000 0.00002 -0.00000 0.00002 -0.00003 -0.00005 -0.00001 -0.00004 0.00489 0.00490 0.00535 0.00481 0.00482 0.00527 0.00045 0.00046 0.00049 0.00050 0.00050 0.00053 0.00002 -0.00002 -0.00003 -0.00007 0.00004 0.00006 0.00013 0.00014 -0.00164 -0.00163 -0.00155 -0.00173 -0.00172 -0.00163 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00003 0.00008 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00007 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00011 0.00011 0.00001 0.00003 0.00002 -0.00009 -0.00010 -0.00214 -0.00207 -0.00203 -0.00196 -0.00000 0.00002 -0.00000 0.00002 -0.00003 -0.00005 -0.00001 -0.00004 0.00489 0.00490 0.00535 0.00481 0.00482 0.00527 0.00045 0.00046 0.00049 0.00050 0.00050 0.00053 0.00002 -0.00002 -0.00003 -0.00007 0.00004 0.00006 0.00013 0.00014 -0.00164 -0.00163 -0.00155 -0.00173 -0.00172 -0.00163 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 3.34120 2.64312 2.69530 2.56378 2.71603 2.29655 2.75919 2.57554 1.90695 2.42683 2.52444 2.53323 2.64084 2.86243 2.63669 2.64255 2.65267 2.80592 2.04520 2.05925 2.06000 2.63243 2.62120 2.04501 2.84694 2.04572 2.06189 2.05620 2.06957 2.86300 2.63657 2.06576 2.06554 2.64307 2.84647 2.62776 2.04311 2.62956 2.04775 2.04961 2.06610 2.06623 2.06287 2.06251 2.06250 2.05630 1.90661 2.01205 2.09069 2.06637 2.04533 1.97446 2.07823 2.09134 2.05268 2.13807 2.06596 2.10223 2.11496 2.13213 2.04770 2.10322 1.97013 1.87946 1.87918 1.91177 1.93531 1.88523 2.09548 2.06388 2.12369 2.10534 2.08326 2.09452 2.01682 2.17266 2.09368 2.08639 2.09094 2.10579 1.93508 1.93029 1.92355 1.91498 1.88020 1.87822 1.99947 2.14715 2.13640 1.98913 1.92406 1.83065 1.91174 1.91162 1.89317 2.12451 2.03148 2.12719 2.05936 2.09966 2.12415 2.07589 2.09753 2.10976 2.08120 2.10111 2.10088 2.16856 1.92925 2.18522 1.92202 1.92212 1.95223 1.86957 1.89813 1.89764 1.93095 1.93085 1.83927 1.90451 1.92913 1.92873 3.05533 -1.33551 0.82238 2.85707 0.01600 -3.10785 -1.05099 1.06171 -3.13650 1.30920 -0.80321 -2.83213 -1.39990 2.77088 0.74196 -2.94934 0.21021 -0.23516 2.92439 3.13663 0.00238 3.12273 0.00002 0.00508 -3.13957 3.10770 -0.01592 0.01513 -3.10848 -1.73393 0.36001 2.43905 1.35614 -2.83310 -0.75406 3.10221 -0.02155 0.01106 -3.11271 -0.00094 3.12212 -3.13329 -0.01023 -0.00756 -3.13747 3.12473 -0.00519 -2.79974 0.33486 0.35135 -2.79723 -3.11041 0.01831 0.01367 -3.14080 0.00138 -3.12722 3.13122 0.00262 -2.51916 -0.39083 1.68386 0.63008 2.75841 -1.45008 3.01457 0.85004 -1.22429 -0.14577 -2.31031 1.89855 -0.00482 -3.14132 -3.12608 0.02062 -0.00519 3.13528 3.13963 -0.00309 -1.02368 1.03434 -3.13654 2.11485 -2.11031 0.00199 0.00452 -3.13719 3.14094 -0.00078 0.00020 -3.14127 -3.14026 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.010898 0.002878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.997838e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2189.9670627881 45 45 45 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 -0.0442960630 0.000000 8.073536 0.000000 5.107557 8.710469 0.000000 5.344217 7.073382 2.274505 0.000000 3.448268 7.994659 2.235083 2.290034 0.000000 6.703709 1.398665 7.787567 6.292469 6.901994 0.000000 9.913121 3.652027 11.286736 10.100262 10.701339 4.139799 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3.803039 2.403343 1.390553 1.391501 0.000000 4.578827 7.769793 1.356695 1.215287 1.362928 6.833056 10.570619 3.150276 4.729153 3.582571 2.442653 4.067667 5.379397 5.621694 5.108086 5.419012 9.362119 9.034779 11.156510 8.672945 10.647765 9.403577 0.000000 11.508501 6.066485 13.150750 12.201801 12.655760 6.437942 2.420997 10.592218 8.335259 9.728900 12.076285 10.172646 7.847256 7.610643 8.860189 8.484689 3.661450 4.809777 1.506289 4.252830 2.539774 3.802204 12.561811 0.000000 6.437710 8.923817 1.437252 2.670867 3.553764 8.177876 11.500557 5.306305 6.385102 5.510004 4.794112 6.027592 6.998821 7.011555 6.842760 6.573817 10.270190 10.172855 11.906222 9.325748 11.160524 9.839935 2.360471 13.356487 0.000000 4.869781 4.836093 4.662763 2.783255 3.475305 3.950969 8.043472 2.124362 2.159442 1.082284 2.671134 3.359460 3.396342 2.722443 3.857031 2.623652 6.837428 6.136989 8.913089 6.543686 8.759282 7.625436 3.407097 10.273668 5.271012 0.000000 4.153301 7.107444 3.922455 2.568145 2.070262 6.114633 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2.163975 7.742834 5.332252 8.349874 5.683091 7.891916 8.663601 3.945091 6.213232 8.623449 4.056523 3.156947 4.630320 3.622955 3.411301 0.000000 10.783748 6.107308 11.673721 11.036346 11.602578 6.319596 3.365617 9.913405 7.809584 9.111838 11.328301 9.508424 7.343891 7.193488 8.280986 7.920861 3.808398 5.319817 2.157380 3.390418 1.083623 2.158319 11.326017 2.760228 11.703191 9.648560 11.668320 12.042840 6.406303 8.202380 11.798360 8.294444 7.430401 8.849085 5.747966 5.750017 4.305589 0.000000 9.337631 4.898188 9.434796 8.796548 9.586908 5.011327 3.862619 8.167911 6.161251 7.312727 9.464774 7.974067 5.961134 5.534971 6.949637 6.026916 3.380452 4.697308 3.392881 2.153074 2.153792 1.084608 9.140514 4.689006 9.338839 7.733855 9.749915 10.295954 5.263726 7.110129 9.842273 6.188559 5.558458 7.057022 5.397130 5.258022 2.507406 2.496070 0.000000 11.204336 6.238224 13.267031 12.330328 12.609662 6.454415 2.711482 10.449188 8.268931 9.666231 11.952640 9.939549 7.663210 7.666446 8.594444 8.681198 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10.379212 3.239473 13.939996 1.088149 6.280934 5.842116 6.320361 8.516862 8.095213 4.247371 6.490030 8.139987 7.988749 11.467720 11.714347 9.043326 12.143844 9.794931 14.183377 14.627971 14.228576 1.791191 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7364,3.1558,.584;-2.7025,-1.0705,-1.8372;5.2722,-1.6027,1.626;4.1161,-2.1066,-.2668;4.9879,-.0171,.0766;-1.7532,-.1412,-1.3995;-5.7057,.2484,-.2314;2.8565,.93,-.7638;.4897,.3221,-.8959;1.8357,.0712,-1.1801;4.3006,.5843,-1.0627;2.4926,2.0574,-.0267;.1659,1.4771,-.1668;-.5634,-.6218,-1.3481;1.1607,2.3409,.2671;-.1983,-2.0358,-1.7183;-4.56,-.429,-.3461;-4.0024,-.4896,-1.7535;-6.2906,.3401,.9713;-3.9342,-1.0529,.7336;-5.7297,-.2496,2.1088;-4.5363,-.954,1.9831;4.7291,-1.3111,.4174;-7.5809,1.115,1.031;5.0967,-2.9594,2.0665;2.1257,-.8181,-1.7244;4.3419,-.127,-1.8872;4.8603,1.4727,-1.3555;-.8704,1.6849,.0654;.9126,3.2247,.8408;5.3336,.591,.804;.599,-2.4125,-1.0758;-1.0671,-2.6869,-1.6455;.1597,-2.0758,-2.7526;-3.9971,.5135,-2.188;-4.6369,-1.131,-2.3706;-3.0068,-1.5899,.5907;-6.221,-.1547,3.07;-4.0811,-1.4207,2.8499;-7.4213,2.1388,.6824;-8.3232,.6614,.3686;-7.9884,1.1483,2.0432;4.036,-3.2013,2.1542;5.5652,-3.6544,1.3674;5.5818,-3.0121,3.0392; 0.3416825 0.0762721 0.0718584 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.36D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43096142086 -1548.43096142 1 1.542862625351e+03 -8.010562044459e+03 2.729345690962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 14041 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.74% of shell-pairs survive, threshold= 0.20 IRatSp=69. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.58D+02 9.80D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 9.38D+01 1.46D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 8.38D-01 8.98D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 4.15D-03 3.53D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 1.15D-05 2.38D-04. 123 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 1.90D-08 9.56D-06. 52 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 2.39D-11 4.09D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 2.65D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 853 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.197 -0.744 236.177 5.541 13.394 217.480 463.648 -0.128 362.725 15.358 33.956 349.210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47187.600S 2022-05-13T17:35:28.000 -101.56516 -19.17263 -19.16988 -19.10357 -14.36349 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22643 -10.22616 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19175 -10.19031 -10.18156 -10.18023 -10.17657 -10.16807 -9.47983 -7.24420 -7.23477 -7.23445 -1.11625 -1.09863 -1.02448 -0.95212 -0.94461 -0.90890 -0.89437 -0.84717 -0.80814 -0.79778 -0.79107 -0.76504 -0.74012 -0.72995 -0.71401 -0.69413 -0.68769 -0.63599 -0.62208 -0.61837 -0.60678 -0.59322 -0.56404 -0.55774 -0.52992 -0.51840 -0.50724 -0.50238 -0.49992 -0.49330 -0.48634 -0.47549 -0.46585 -0.46303 -0.45825 -0.44846 -0.44572 -0.44137 -0.43897 -0.42893 -0.42733 -0.41547 -0.41064 -0.40793 -0.40369 -0.40100 -0.39471 -0.38803 -0.37925 -0.37712 -0.37225 -0.36801 -0.36496 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0.93014 0.93165 0.93689 0.94568 0.95590 0.95822 0.96462 0.96674 0.97498 0.97700 0.98574 0.99383 0.99684 1.00297 1.00896 1.01417 1.01839 1.02062 1.03652 1.04264 1.04627 1.04744 1.06619 1.07785 1.08068 1.08732 1.10207 1.11224 1.12453 1.13196 1.14203 1.14791 1.16518 1.17159 1.17702 1.18194 1.19066 1.20012 1.21032 1.23040 1.23906 1.24164 1.25964 1.26896 1.27670 1.28386 1.28959 1.30016 1.30668 1.32042 1.32469 1.33693 1.34545 1.36992 1.37926 1.38964 1.39451 1.40749 1.42126 1.42740 1.43956 1.45231 1.45596 1.45770 1.46181 1.47455 1.48070 1.48956 1.51125 1.51417 1.52946 1.53338 1.53824 1.54244 1.55006 1.55244 1.55789 1.56120 1.56455 1.57010 1.57050 1.57779 1.59451 1.59891 1.60411 1.61369 1.61975 1.62411 1.63063 1.64130 1.64709 1.65612 1.66123 1.66720 1.67748 1.68754 1.69735 1.70304 1.70939 1.71300 1.72138 1.73018 1.73546 1.74554 1.74625 1.75403 1.75917 1.77116 1.77587 1.79216 1.80194 1.80856 1.81643 1.82943 1.83474 1.83852 1.84741 1.84901 1.85245 1.86720 1.86874 1.88163 1.89459 1.89552 1.90367 1.91334 1.92918 1.93667 1.93936 1.94870 1.95198 1.96297 1.97064 1.97815 1.99573 2.01504 2.02171 2.03021 2.03854 2.05736 2.06796 2.07512 2.08285 2.09915 2.10320 2.10914 2.11346 2.12246 2.13319 2.14176 2.15068 2.15867 2.17966 2.18395 2.19714 2.20433 2.22079 2.23453 2.24540 2.25118 2.26889 2.27325 2.30878 2.31342 2.32662 2.34108 2.37023 2.38048 2.38527 2.40502 2.41211 2.41709 2.42479 2.44768 2.45287 2.46283 2.46830 2.47075 2.47617 2.48939 2.49072 2.49889 2.50624 2.51693 2.51899 2.52745 2.53411 2.55282 2.55858 2.56365 2.58587 2.59101 2.59517 2.61583 2.62592 2.63110 2.63780 2.63993 2.65061 2.66037 2.66837 2.67065 2.68232 2.68454 2.70426 2.70850 2.71782 2.72609 2.72954 2.73475 2.74273 2.75777 2.76722 2.77406 2.77635 2.79062 2.80416 2.81257 2.81725 2.81981 2.83205 2.83605 2.85038 2.85478 2.86285 2.87950 2.88543 2.90929 2.91235 2.92111 2.93330 2.94231 2.94547 2.95898 2.97910 2.98977 3.00492 3.01538 3.02572 3.03544 3.04216 3.04981 3.05736 3.06683 3.08215 3.08871 3.10731 3.12002 3.14891 3.16285 3.19033 3.20468 3.21218 3.22287 3.23061 3.25326 3.29433 3.33207 3.35459 3.38151 3.38434 3.39407 3.41491 3.43257 3.43953 3.46816 3.50226 3.52274 3.56938 3.58128 3.60597 3.62106 3.64158 3.68788 3.77220 3.79003 3.79113 3.79461 3.81861 3.82610 3.83234 3.85280 3.86554 3.89698 3.90441 3.94053 3.96784 3.97432 3.98545 4.00090 4.03828 4.04377 4.07433 4.08459 4.12142 4.17413 4.21375 4.27850 4.31105 4.35278 4.45783 4.48107 4.49813 4.73904 4.81154 4.84057 4.89627 5.00745 5.09061 5.10896 5.22952 5.26563 5.39674 5.50612 5.69477 5.77181 5.87052 9.80053 23.55114 23.69792 23.83657 23.87112 23.88636 23.89129 23.90142 23.90871 23.91895 23.95665 23.96318 23.98186 24.00656 24.03474 24.07864 24.08899 24.15071 24.16098 25.87829 26.19678 26.70069 35.57816 35.59891 35.68966 49.90412 49.94874 50.02367 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400782 0.164630 -0.166533 -0.341480 -0.291969 -0.239528 0.054402 0.116035 0.651229 -0.154989 -0.773773 -0.017658 -0.299720 -0.004435 -0.561010 -0.656131 -0.502976 -0.080942 -0.053940 0.545864 0.076025 -0.783414 0.065509 -0.277565 -0.158528 0.147295 0.172542 0.198288 0.158966 0.144932 0.286262 0.178711 0.176034 0.175231 0.178495 0.175761 0.132977 0.123157 0.128549 0.157742 0.156535 0.133161 0.156245 0.158964 0.150266 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C 0.400782 0.164630 -0.166533 -0.341480 -0.005707 -0.239528 0.054402 0.116035 0.651229 -0.007694 -0.402943 -0.017658 -0.140755 -0.004435 -0.416078 -0.126154 -0.502976 0.273314 -0.053940 0.678840 0.199182 -0.654865 0.065509 0.169873 0.306947 0.00000 1.74492936e-01 -3.23287601e-01 8.92623322e-01 3.51196992e+02 -7.43777935e-01 2.36176596e+02 5.54057114e+00 1.33940727e+01 2.17480179e+02 -2.7420 -0.0011 -0.0009 0.0013 0.8063 2.3240 8.7728 15.3186 20.5207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7470 15.3105 20.5195 28.8651 36.2477 44.3438 63.6014 66.9089 74.3439 98.7653 107.2676 111.7018 137.2665 156.4204 160.3475 180.6692 189.7248 202.5177 214.4137 252.3494 267.8452 289.9897 307.6700 330.6011 343.8685 369.1653 380.8518 410.5488 437.6338 449.9291 460.5019 494.6128 512.9330 521.6222 528.2292 547.4906 551.4219 555.0748 579.3906 632.8326 672.9412 695.6602 701.9470 737.0500 745.8684 751.7992 774.3541 785.0471 793.3808 842.7569 879.8100 888.8862 908.2563 914.4233 919.9556 943.9622 987.0924 1004.1226 1005.2068 1007.2532 1015.9288 1028.3826 1034.8596 1041.2563 1053.4474 1054.9824 1059.0084 1087.0542 1123.8020 1130.0549 1150.7052 1172.6848 1176.4189 1187.6845 1211.5404 1216.0253 1246.1610 1247.9997 1281.4133 1282.8140 1286.9598 1298.2582 1315.3707 1338.5553 1346.2586 1370.2691 1391.7066 1405.8642 1411.7252 1430.2776 1455.0686 1461.0236 1467.3837 1477.5332 1482.3393 1483.2550 1484.0906 1486.7257 1495.4319 1500.4313 1500.5689 1516.9595 1538.5186 1600.3384 1618.4649 1629.3049 1635.7508 1671.3589 1768.9544 3030.6938 3032.4890 3042.6139 3046.5450 3078.7765 3088.0809 3093.7494 3096.1847 3109.2990 3114.0607 3124.7622 3144.5736 3149.0504 3164.5819 3183.7492 3190.8691 3197.7253 3207.0191 3212.0240 3625.1003 5.3723 5.0489 4.9780 4.7558 4.9075 3.6512 5.0213 1.0630 6.1703 3.6157 1.6542 1.5470 1.7361 4.9521 3.9384 4.7948 5.1967 3.1537 3.8965 4.2832 4.2425 5.0111 4.8718 4.4519 4.3963 5.0964 3.2045 2.9966 3.5105 3.4573 4.2236 2.8786 1.6146 3.3871 3.4730 3.7342 4.9316 3.4112 4.7293 6.0450 4.4337 4.3366 4.8862 4.3206 3.6967 4.2544 4.5230 1.2335 7.7470 1.3894 3.7945 2.6675 1.3866 3.1398 1.7650 3.5690 1.3572 3.1229 4.8014 1.4084 2.2828 2.1153 2.3904 3.0687 1.8293 3.5843 1.6088 4.2448 1.5614 2.3153 3.8197 1.6173 1.2702 1.2826 1.5774 2.0064 1.9916 1.8591 1.7761 1.9954 1.7637 3.6343 2.3024 1.8700 3.1929 1.4634 1.3234 1.3003 1.2607 2.9820 2.3065 1.1271 1.1546 1.0437 1.1376 1.0452 1.7949 1.1444 1.0727 1.1241 1.2286 2.2090 1.8347 6.7537 6.6687 5.2472 5.4530 9.1578 9.7287 1.0355 1.0445 1.0299 1.0576 1.0598 1.1004 1.1071 1.0921 1.1027 1.1072 1.1066 1.1009 1.1060 1.0879 1.0946 1.0891 1.0902 1.0947 1.0933 1.0772 0.0002 0.0007 0.0012 0.0023 0.0038 0.0042 0.0120 0.0028 0.0201 0.0208 0.0112 0.0114 0.0193 0.0714 0.0597 0.0922 0.1102 0.0762 0.1055 0.1607 0.1793 0.2483 0.2717 0.2867 0.3063 0.4092 0.2739 0.2976 0.3961 0.4124 0.5277 0.4149 0.2503 0.5430 0.5709 0.6595 0.8835 0.6192 0.9354 1.4264 1.1830 1.2365 1.4185 1.3829 1.2117 1.4168 1.5979 0.4479 2.8731 0.5814 1.7306 1.2418 0.6739 1.5468 0.8801 1.8737 0.7791 1.8552 2.8584 0.8419 1.3882 1.3180 1.5083 1.9603 1.1961 2.3504 1.0630 2.9554 1.1619 1.7420 2.9799 1.3104 1.0358 1.0660 1.3641 1.7480 1.8222 1.7060 1.7183 1.9347 1.7211 3.6091 2.3471 1.9741 3.4095 1.6189 1.5102 1.5142 1.4803 3.5942 2.8772 1.4175 1.4648 1.3425 1.4727 1.3548 2.3292 1.4904 1.4134 1.4910 1.6299 2.9950 2.5587 10.1909 10.2920 8.2070 8.5965 15.0724 17.9365 5.6040 5.6594 5.6177 5.7832 5.9189 6.1826 6.2429 6.1684 6.2812 6.3261 6.3661 6.4141 6.4621 6.4190 6.5371 6.5333 6.5681 6.6337 6.6457 8.3406 0.0264 0.0282 0.3808 0.7124 0.0254 1.2225 8.1275 0.5310 0.7064 0.9914 1.8635 3.9850 0.2181 1.1814 1.6827 3.3923 0.6035 4.2103 2.9290 3.1064 4.6408 3.5043 2.4171 5.2662 6.3103 9.1622 8.2566 25.6009 0.1357 4.1599 9.1074 11.2566 129.6908 2.6999 25.0724 10.5937 0.6492 4.8265 9.2363 7.6847 0.8581 12.6465 1.7323 2.8968 1.8740 4.3056 1.2968 40.2342 33.9736 21.1066 81.9178 13.7716 3.4932 5.0360 18.2539 76.5523 0.7687 3.7284 36.3796 0.8332 23.8610 44.8775 46.3019 80.3003 7.3699 52.9571 11.2067 179.0317 5.5808 44.8798 34.0530 1.7865 0.5381 4.3992 47.6876 12.1019 260.7051 5.5153 55.2899 131.2505 11.7154 3.4686 7.3261 24.6924 18.0243 52.6478 5.8564 18.7326 4.8778 9.6192 7.0581 9.2372 4.9002 7.6722 5.1568 9.7397 66.5730 14.5193 16.7819 27.0405 43.1988 43.1091 341.0642 1.2035 76.8670 38.2696 2.2531 10.7031 260.5853 21.5174 7.9076 37.7441 35.0132 17.7231 10.5066 6.4442 6.3368 17.0911 22.3657 3.0604 5.6035 15.9028 6.0668 16.9936 0.9065 0.7341 1.3278 4.5938 37.1095 -0.03 -0.01 0.05 0.01 -0.07 0.08 0.14 0.00 -0.12 0.08 0.02 -0.09 0.04 0.04 -0.06 0.00 -0.06 0.07 -0.03 0.01 -0.07 -0.02 0.00 0.03 -0.01 -0.05 0.08 -0.01 -0.01 0.04 -0.02 0.04 -0.03 -0.02 -0.02 0.06 -0.01 -0.07 0.12 0.00 -0.06 0.09 -0.02 -0.06 0.11 0.01 -0.06 0.12 -0.03 0.00 -0.01 0.01 -0.07 0.01 -0.07 0.07 -0.09 -0.07 0.05 0.04 -0.11 0.12 -0.05 -0.10 0.11 0.02 0.09 0.02 -0.09 -0.07 0.08 -0.17 0.19 -0.01 -0.14 -0.01 0.00 0.01 -0.03 0.06 -0.04 -0.05 0.06 -0.03 -0.01 -0.10 0.15 -0.02 -0.07 0.13 0.05 0.03 -0.06 0.05 -0.03 0.08 0.02 -0.08 0.20 -0.06 -0.10 0.10 0.03 -0.09 -0.03 0.03 -0.09 0.02 -0.06 0.04 0.09 -0.13 0.17 -0.07 -0.13 0.15 0.05 -0.05 0.06 -0.22 -0.05 0.05 -0.17 -0.10 0.13 -0.18 0.20 -0.05 -0.11 0.19 0.02 -0.18 0.23 -0.02 -0.16 -0.11 0.00 0.06 -0.01 -0.09 -0.05 -0.02 0.02 0.01 0.02 0.03 -0.02 -0.04 0.04 0.03 -0.02 -0.08 -0.04 0.10 0.07 0.01 -0.05 0.01 0.01 -0.03 -0.04 -0.02 -0.03 -0.01 -0.01 -0.04 0.04 0.03 -0.08 -0.01 0.03 -0.07 -0.06 -0.01 -0.01 -0.06 -0.05 -0.09 -0.05 0.02 0.02 -0.04 -0.06 0.04 -0.04 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Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 0 0 0 0 0 0 0 0 0 341.6638999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #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 pyribencarb CONF115 gas Redundant internal coordinates found in file. 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8.139987 7.988749 11.467720 11.714347 9.043326 12.143844 9.794931 14.183377 14.627971 14.228576 1.791191 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7364,3.1558,.584;-2.7025,-1.0705,-1.8372;5.2722,-1.6027,1.626;4.1161,-2.1066,-.2668;4.9879,-.0171,.0766;-1.7532,-.1412,-1.3995;-5.7057,.2484,-.2314;2.8565,.93,-.7638;.4897,.3221,-.8959;1.8357,.0712,-1.1801;4.3006,.5843,-1.0627;2.4926,2.0574,-.0267;.1659,1.4771,-.1668;-.5634,-.6218,-1.3481;1.1607,2.3409,.2671;-.1983,-2.0358,-1.7183;-4.56,-.429,-.3461;-4.0024,-.4896,-1.7535;-6.2906,.3401,.9713;-3.9342,-1.0529,.7336;-5.7297,-.2496,2.1088;-4.5363,-.954,1.9831;4.7291,-1.3111,.4174;-7.5809,1.115,1.031;5.0967,-2.9594,2.0665;2.1257,-.8181,-1.7244;4.3419,-.127,-1.8872;4.8603,1.4727,-1.3555;-.8704,1.6849,.0654;.9126,3.2247,.8408;5.3336,.591,.804;.599,-2.4125,-1.0758;-1.0671,-2.6869,-1.6455;.1597,-2.0758,-2.7526;-3.9971,.5135,-2.188;-4.6369,-1.131,-2.3706;-3.0068,-1.5899,.5907;-6.221,-.1547,3.07;-4.0811,-1.4207,2.8499;-7.4213,2.1388,.6824;-8.3232,.6614,.3686;-7.9884,1.1483,2.0432;4.036,-3.2013,2.1542;5.5652,-3.6544,1.3674;5.5818,-3.0121,3.0392; 0.3416825 0.0762721 0.0718584 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.36D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43096142103 -1548.43096142075 0.000000000288 -1548.43096142 2 1.542862626912e+03 -8.010562048179e+03 2.729345693121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.08732 1.10207 1.11224 1.12453 1.13196 1.14203 1.14791 1.16518 1.17159 1.17702 1.18194 1.19066 1.20012 1.21032 1.23040 1.23906 1.24164 1.25964 1.26896 1.27670 1.28386 1.28959 1.30016 1.30668 1.32042 1.32469 1.33693 1.34545 1.36992 1.37926 1.38964 1.39451 1.40749 1.42126 1.42740 1.43956 1.45231 1.45596 1.45770 1.46181 1.47455 1.48070 1.48956 1.51125 1.51417 1.52946 1.53338 1.53824 1.54244 1.55006 1.55244 1.55789 1.56120 1.56455 1.57010 1.57050 1.57779 1.59451 1.59891 1.60411 1.61369 1.61975 1.62411 1.63063 1.64130 1.64709 1.65612 1.66123 1.66720 1.67748 1.68754 1.69735 1.70304 1.70939 1.71300 1.72138 1.73018 1.73546 1.74554 1.74625 1.75403 1.75917 1.77116 1.77587 1.79216 1.80194 1.80856 1.81643 1.82943 1.83474 1.83852 1.84741 1.84901 1.85245 1.86720 1.86874 1.88163 1.89459 1.89552 1.90367 1.91334 1.92918 1.93667 1.93936 1.94870 1.95198 1.96297 1.97064 1.97815 1.99573 2.01504 2.02171 2.03021 2.03854 2.05736 2.06796 2.07512 2.08285 2.09915 2.10320 2.10914 2.11346 2.12247 2.13319 2.14176 2.15068 2.15867 2.17966 2.18395 2.19714 2.20433 2.22079 2.23453 2.24540 2.25118 2.26889 2.27325 2.30878 2.31342 2.32662 2.34108 2.37023 2.38048 2.38527 2.40502 2.41211 2.41709 2.42479 2.44768 2.45287 2.46283 2.46830 2.47075 2.47617 2.48939 2.49072 2.49889 2.50624 2.51693 2.51899 2.52745 2.53411 2.55282 2.55858 2.56365 2.58587 2.59101 2.59517 2.61583 2.62592 2.63110 2.63780 2.63993 2.65061 2.66037 2.66837 2.67065 2.68232 2.68454 2.70426 2.70850 2.71782 2.72609 2.72954 2.73475 2.74273 2.75777 2.76722 2.77406 2.77635 2.79062 2.80416 2.81257 2.81725 2.81981 2.83205 2.83605 2.85038 2.85478 2.86285 2.87950 2.88543 2.90929 2.91235 2.92111 2.93330 2.94231 2.94547 2.95898 2.97910 2.98977 3.00492 3.01538 3.02572 3.03544 3.04216 3.04981 3.05736 3.06683 3.08215 3.08871 3.10731 3.12002 3.14891 3.16285 3.19033 3.20468 3.21218 3.22287 3.23061 3.25326 3.29433 3.33207 3.35459 3.38151 3.38434 3.39407 3.41491 3.43257 3.43953 3.46816 3.50226 3.52274 3.56938 3.58128 3.60597 3.62106 3.64158 3.68788 3.77220 3.79003 3.79113 3.79461 3.81861 3.82610 3.83234 3.85280 3.86554 3.89698 3.90441 3.94053 3.96784 3.97432 3.98545 4.00090 4.03828 4.04377 4.07433 4.08459 4.12142 4.17413 4.21375 4.27850 4.31105 4.35278 4.45783 4.48106 4.49813 4.73904 4.81154 4.84057 4.89627 5.00745 5.09061 5.10896 5.22952 5.26563 5.39674 5.50612 5.69477 5.77181 5.87052 9.80053 23.55114 23.69792 23.83657 23.87112 23.88636 23.89129 23.90142 23.90871 23.91895 23.95665 23.96318 23.98186 24.00656 24.03474 24.07864 24.08899 24.15071 24.16098 25.87829 26.19678 26.70069 35.57816 35.59891 35.68966 49.90412 49.94874 50.02367 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400782 0.164630 -0.166532 -0.341480 -0.291969 -0.239528 0.054402 0.116036 0.651229 -0.154989 -0.773773 -0.017658 -0.299721 -0.004434 -0.561010 -0.656131 -0.502976 -0.080942 -0.053940 0.545864 0.076025 -0.783414 0.065509 -0.277565 -0.158528 0.147295 0.172542 0.198288 0.158966 0.144932 0.286262 0.178711 0.176034 0.175231 0.178495 0.175761 0.132977 0.123157 0.128549 0.157742 0.156535 0.133161 0.156245 0.158964 0.150266 -0.00000 0.4435 -0.8217 2.2688 2.4535 -147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510 1.6010 -4.0756 2.4746 -0.6930 -6.1924 -3.3510 39.2873 -24.9128 14.1029 22.7968 -1.7223 73.0758 10.0288 -23.2588 23.5722 -30.6343 -15344.2771 -2525.3658 -1538.4468 -143.1479 -167.7128 -151.8692 -34.3084 35.8511 -25.3915 -3013.6804 -2703.5739 -654.8847 -79.6599 130.7388 -45.0433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-05-13T00:00:00.000 0 Wavefunction pyribencarb CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4309614 RMSD=9.062e-09 Dipole=0.2962859,0.6977302,0.597603 Quadrupole=4.4580665,-1.0768354,-3.3812311,0.7372005,4.1109111,0.9919267 PG=C01 [X(C18H20Cl1N3O3)] 0 -3.8262183078 -0.595789062 2.8753735876 0 2.0279624969 -1.0880561811 -2.6625157551 0 -3.3878749519 4.3071050366 1.5127947413 0 -2.9909774323 3.4242700388 -0.545468142 0 -4.2114265565 2.2876240218 1.0238614693 0 1.1095197035 -1.2268871592 -1.6168329858 0 4.9076742835 -2.831529549 -1.2465855584 0 -2.960143168 0.2385902644 0.4059039728 0 -0.7766446127 -0.3889309651 -0.503647563 0 -1.9910262586 0.2978210023 -0.5991671609 0 -4.2387589187 1.0388828619 0.267680135 0 -2.6717208351 -0.5240681682 1.5381660451 0 -0.5342407955 -1.1588401109 0.6447889885 0 0.2307378678 -0.2907888006 -1.5899947305 0 -1.4751857322 -1.2265904025 1.6616737848 0 0.1694304448 0.849659182 -2.5725045807 0 4.0574698647 -1.8256063487 -1.4698527007 0 3.027834989 -2.0986321836 -2.5471930143 0 5.8706041337 -2.6785304597 -0.3265957073 0 4.1210641743 -0.6105428925 -0.7870705053 0 6.0040127975 -1.496357829 0.4088674691 0 5.1155593687 -0.4519759533 0.1718210769 0 -3.4798856484 3.3416677345 0.5640665022 0 6.7970458524 -3.8491408413 -0.1258859388 0 -2.6712425035 5.488893489 1.118451671 0 -2.2063049399 0.9158290182 -1.4611760054 0 -4.3999460838 1.2900254577 -0.7803678844 0 -5.0973250296 0.4622121568 0.6121190998 0 0.401900819 -1.6938380018 0.73710891 0 -1.283108427 -1.8095093981 2.5534254043 0 -4.3966300544 2.2524523846 2.0152136558 0 -0.1613426568 1.7671148748 -2.0833255479 0 1.1417370205 1.0096686326 -3.0340773324 0 -0.5433671344 0.6222242468 -3.3722560326 0 2.5630328837 -3.0721028698 -2.3702831433 0 3.5181222761 -2.1213162364 -3.5238357994 0 3.4095422875 0.1743598262 -1.0029123759 0 6.7881655216 -1.4019138498 1.1507731616 0 5.1979617377 0.4751561502 0.7286071257 0 6.2260784588 -4.7353702335 0.1638529859 0 7.3094831634 -4.0881990444 -1.061732266 0 7.5460820912 -3.6475235596 0.6421844211 0 -1.6428872229 5.2428374585 0.8479368228 0 -3.1593928933 5.9689473061 0.2684668014 0 -2.6911130411 6.1422657619 1.9883819546 Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8262,-.5958,2.8754;2.028,-1.0881,-2.6625;-3.3879,4.3071,1.5128;-2.991,3.4243,-.5455;-4.2114,2.2876,1.0239;1.1095,-1.2269,-1.6168;4.9077,-2.8315,-1.2466;-2.9601,.2386,.4059;-.7766,-.3889,-.5036;-1.991,.2978,-.5992;-4.2388,1.0389,.2677;-2.6717,-.5241,1.5382;-.5342,-1.1588,.6448;.2307,-.2908,-1.59;-1.4752,-1.2266,1.6617;.1694,.8497,-2.5725;4.0575,-1.8256,-1.4699;3.0278,-2.0986,-2.5472;5.8706,-2.6785,-.3266;4.1211,-.6105,-.7871;6.004,-1.4964,.4089;5.1156,-.452,.1718;-3.4799,3.3417,.5641;6.797,-3.8491,-.1259;-2.6712,5.4889,1.1185;-2.2063,.9158,-1.4612;-4.3999,1.29,-.7804;-5.0973,.4622,.6121;.4019,-1.6938,.7371;-1.2831,-1.8095,2.5534;-4.3966,2.2525,2.0152;-.1613,1.7671,-2.0833;1.1417,1.0097,-3.0341;-.5434,.6222,-3.3723;2.563,-3.0721,-2.3703;3.5181,-2.1213,-3.5238;3.4095,.1744,-1.0029;6.7882,-1.4019,1.1508;5.198,.4752,.7286;6.2261,-4.7354,.1639;7.3095,-4.0882,-1.0617;7.5461,-3.6475,.6422;-1.6429,5.2428,.8479;-3.1594,5.9689,.2685;-2.6911,6.1423,1.9884; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #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 pyribencarb CONF115 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 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2189.9670627881 45 45 45 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 -0.0442960630 0.000000 8.073536 0.000000 5.107557 8.710469 0.000000 5.344217 7.073382 2.274505 0.000000 3.448268 7.994659 2.235083 2.290034 0.000000 6.703709 1.398665 7.787567 6.292469 6.901994 0.000000 9.913121 3.652027 11.286736 10.100262 10.701339 4.139799 0.000000 2.746735 6.004697 4.238039 3.324848 2.479137 4.775065 8.605749 0.000000 4.556366 3.607674 5.739104 4.409708 4.614646 2.344988 6.231350 2.447189 0.000000 4.029752 4.725498 4.741933 3.282906 3.394660 3.601911 7.602898 1.397449 1.398383 0.000000 3.105223 7.237521 3.599387 2.812159 1.460107 6.106487 10.046409 1.514738 3.823589 2.520496 0.000000 1.768087 6.328573 4.884031 4.475805 3.246662 4.974510 8.398003 1.395297 2.789010 2.388941 2.551972 0.000000 4.016174 4.184275 6.226814 5.334526 5.054058 2.796697 5.999136 2.809783 1.403719 2.406556 4.323847 2.402057 0.000000 6.040814 2.239632 6.622861 5.027141 5.763097 1.284234 5.333576 3.800734 1.484790 2.502886 5.019500 4.273649 2.516538 0.000000 2.719987 5.566853 5.856819 5.366526 4.499280 4.174842 7.195464 2.434915 2.424510 2.775126 3.835743 1.393014 1.387091 3.789360 0.000000 6.908973 2.686445 6.426354 4.552546 5.847521 2.471664 6.144930 4.363319 2.590238 2.977610 5.247341 5.182362 3.857486 1.506554 4.994381 0.000000 9.085482 2.466845 10.096509 8.837211 9.566186 3.011723 1.335881 7.551574 5.134808 6.469261 8.947163 7.484931 5.099029 4.124800 6.385574 4.846621 0.000000 8.867966 1.426292 9.933695 8.410437 9.186870 2.303355 2.400524 7.073844 4.644698 5.892942 8.400649 7.187096 4.874458 3.465296 6.225127 4.106524 1.515042 0.000000 10.422034 4.769908 11.743164 10.761956 11.319619 5.141975 1.340531 9.328893 7.032747 8.410600 10.787564 9.005019 6.653953 6.253445 7.747385 7.070757 2.306940 3.653583 0.000000 8.750601 2.850682 9.265895 8.180417 9.006067 3.183989 2.400561 7.231024 4.910905 6.182077 8.586020 7.180260 4.901297 3.985169 6.139534 4.575519 1.395211 2.550998 2.747635 0.000000 10.174877 5.040742 11.095332 10.297242 10.911092 5.303974 2.392732 9.130506 6.930829 8.255656 10.552808 8.802785 6.551209 6.227323 7.588195 6.959506 2.725257 4.237766 1.398655 2.400090 0.000000 9.342658 4.239259 9.836435 9.014196 9.758281 4.455123 2.778015 8.108554 5.931130 7.187501 9.472862 7.906569 5.713458 5.195330 6.801295 5.804289 2.387783 3.803039 2.403343 1.390553 1.391501 0.000000 4.578827 7.769793 1.356695 1.215287 1.362928 6.833056 10.570619 3.150276 4.729153 3.582571 2.442653 4.067667 5.379397 5.621694 5.108086 5.419012 9.362119 9.034779 11.156510 8.672945 10.647765 9.403577 0.000000 11.508501 6.066485 13.150750 12.201801 12.655760 6.437942 2.420997 10.592218 8.335259 9.728900 12.076285 10.172646 7.847256 7.610643 8.860189 8.484689 3.661450 4.809777 1.506289 4.252830 2.539774 3.802204 12.561811 0.000000 6.437710 8.923817 1.437252 2.670867 3.553764 8.177876 11.500557 5.306305 6.385102 5.510004 4.794112 6.027592 6.998821 7.011555 6.842760 6.573817 10.270190 10.172855 11.906222 9.325748 11.160524 9.839935 2.360471 13.356487 0.000000 4.869781 4.836093 4.662763 2.783255 3.475305 3.950969 8.043472 2.124362 2.159442 1.082284 2.671134 3.359460 3.396342 2.722443 3.857031 2.623652 6.837428 6.136989 8.913089 6.543686 8.759282 7.625436 3.407097 10.273668 5.271012 0.000000 4.153301 7.107444 3.922455 2.568145 2.070262 6.114633 10.190013 2.141446 4.002972 2.611551 1.089706 3.413693 4.792879 4.959607 4.566306 4.927969 9.039382 8.353239 11.019961 8.730396 10.836077 9.720395 2.619781 12.337423 4.921831 2.327141 0.000000 2.803105 7.993515 4.303096 3.814511 2.070381 6.807805 10.695959 2.158721 4.542869 3.338163 1.090102 2.777385 4.842584 5.814170 4.132011 6.166900 9.663280 9.086110 11.447311 9.385480 11.274618 10.263168 3.302981 12.673140 5.604442 3.586407 1.763698 0.000000 4.863628 3.816870 7.139706 6.273090 6.100578 2.501961 5.052859 3.891955 2.152029 3.387985 5.405909 3.384849 1.082177 2.722729 2.143967 4.180546 4.272146 4.224456 5.657544 4.162791 5.615194 4.907173 6.360387 6.803526 7.821845 4.294829 5.853538 5.908101 0.000000 2.836226 6.220107 6.551788 6.317627 5.263185 4.843054 7.335557 3.408666 3.408848 3.857568 4.698281 2.147407 2.151062 4.665423 1.082548 5.954511 6.686464 6.684619 7.760498 6.465409 7.602587 6.961170 5.942895 8.753725 7.566555 4.939310 5.516881 4.845373 2.480250 0.000000 3.029476 8.620646 2.343418 3.147397 1.009117 7.457563 11.093074 2.951104 5.140609 4.054935 2.133436 3.303324 5.332263 6.393601 4.556706 6.622982 10.012395 9.740132 11.628188 9.412792 11.171719 10.059512 2.032889 12.927186 3.775672 4.320807 2.956612 2.380044 6.342922 5.146185 0.000000 6.603281 3.644245 5.458401 3.621878 5.131152 3.285842 6.895114 4.045483 2.742720 2.776561 4.762654 4.966560 4.017820 2.152224 4.971265 1.091069 5.575157 5.032895 7.696379 5.066808 7.407624 6.152702 4.527762 9.153855 5.513856 2.300789 4.459941 5.773397 4.500032 5.962387 5.913648 0.000000 7.885410 2.307358 7.215575 5.394702 6.837865 2.647981 5.668528 5.408646 3.469776 4.031094 6.312859 6.148188 4.587525 2.146272 5.822303 1.088133 4.357417 3.668236 6.579928 4.068232 6.463417 5.310881 6.304304 8.003007 7.200400 3.700299 5.988995 7.247093 4.698739 6.711768 7.596931 1.782041 0.000000 7.161951 3.168679 6.747836 4.672578 5.962723 3.038545 6.794170 4.501386 3.050536 3.144992 5.203716 5.473219 4.394192 2.146925 5.443055 1.095176 5.547857 4.564786 7.830074 5.473556 7.851972 6.762976 5.613657 9.187692 6.955486 2.550253 4.694363 6.053047 4.810879 6.447809 6.821298 1.765803 1.761833 0.000000 8.629692 2.075606 10.244233 8.739556 9.281174 2.466822 2.611114 7.012373 4.673027 5.935713 8.373973 7.012211 4.726980 3.712702 5.997483 4.598961 2.144265 1.093153 3.907888 3.315615 4.695423 4.454520 9.287827 4.854686 10.623538 6.283045 8.368935 8.948027 4.028150 6.374155 9.798999 5.560809 4.372821 4.929678 0.000000 9.859840 2.007505 10.695094 9.054975 9.993309 3.199692 2.760639 7.935990 5.528808 6.690040 9.194110 8.154092 5.892829 4.230540 7.254183 4.576621 2.144105 1.093036 4.008367 3.183686 4.694292 4.358484 9.773804 5.028199 10.852390 6.800580 9.047634 9.899832 5.296152 7.751267 10.604444 5.543774 3.961078 4.903640 1.773943 0.000000 8.245633 2.501348 8.343455 7.192901 8.164121 2.762335 3.367365 6.523939 4.253319 5.417047 7.801174 6.627718 4.477250 3.265858 5.737878 3.663055 2.153534 2.774346 3.827951 1.081168 3.393479 2.163975 7.742834 5.332252 8.349874 5.683091 7.891916 8.663601 3.945091 6.213232 8.623449 4.056523 3.156947 4.630320 3.622955 3.411301 0.000000 10.783748 6.107308 11.673721 11.036346 11.602578 6.319596 3.365617 9.913405 7.809584 9.111838 11.328301 9.508424 7.343891 7.193488 8.280986 7.920861 3.808398 5.319817 2.157380 3.390418 1.083623 2.158319 11.326017 2.760228 11.703191 9.648560 11.668320 12.042840 6.406303 8.202380 11.798360 8.294444 7.430401 8.849085 5.747966 5.750017 4.305589 0.000000 9.337631 4.898188 9.434796 8.796548 9.586908 5.011327 3.862619 8.167911 6.161251 7.312727 9.464774 7.974067 5.961134 5.534971 6.949637 6.026916 3.380452 4.697308 3.392881 2.153074 2.153792 1.084608 9.140514 4.689006 9.338839 7.733855 9.749915 10.295954 5.263726 7.110129 9.842273 6.188559 5.558458 7.057022 5.397130 5.258022 2.507406 2.496070 0.000000 11.204336 6.238224 13.267031 12.330328 12.609662 6.454415 2.711482 10.449188 8.268931 9.666231 11.952640 9.939549 7.663210 7.666446 8.594444 8.681198 3.979772 4.952870 2.144176 4.727530 3.255848 4.425018 12.633466 1.093323 13.587095 10.280168 12.251912 12.467368 6.595497 8.405867 12.849091 9.387826 8.311604 9.329163 4.754599 5.269284 5.779244 3.521631 5.340932 0.000000 12.316719 6.281546 13.839899 12.759436 13.331623 6.850897 2.716997 11.240120 8.909630 10.293231 12.704968 10.912696 8.545020 8.050343 9.632038 8.811653 3.982647 4.949493 2.144286 4.726050 3.253392 4.422338 13.200630 1.093412 14.003171 10.758721 12.888569 13.320545 7.528844 9.596584 13.663987 9.546811 8.241328 9.444250 5.027280 4.930010 5.777751 3.518960 5.337420 1.759163 0.000000 11.984550 6.922540 13.549372 12.745603 13.176140 7.238230 3.345817 11.204395 9.011056 10.395342 12.687992 10.722045 8.454890 8.352518 9.395933 9.218127 4.466598 5.743322 2.164419 4.795495 2.657053 4.042302 13.054764 1.091621 13.714761 10.970750 13.004254 13.294607 7.407106 9.218771 13.391165 9.805667 8.730405 9.989278 5.851226 5.992453 5.867205 2.424018 4.745274 1.776125 1.775811 0.000000 6.554921 8.116565 2.088687 2.658216 3.919392 7.450381 10.606238 5.193558 5.856106 5.164155 4.974785 5.898484 6.500142 6.330482 6.522560 5.855248 9.371719 9.340221 10.980899 8.376064 10.202187 8.863669 2.658870 12.443668 1.091438 4.936846 5.086991 5.902807 7.232628 7.264553 4.229425 4.782041 6.383094 6.353663 9.858242 9.998959 7.392033 10.739045 8.339199 12.726084 13.071343 12.787416 0.000000 7.094814 9.235833 2.088606 2.676983 3.902504 8.576596 12.034174 5.735467 6.833467 5.854873 5.046837 6.633944 7.605156 7.357388 7.520196 6.734931 10.763825 10.549671 12.516941 9.869595 11.820258 10.474370 2.663211 13.988604 1.091429 5.425315 4.952912 5.847889 8.462902 8.321410 4.288848 5.672268 7.348535 6.977528 11.020424 11.154512 8.851246 12.412171 10.011935 14.236588 14.577825 14.395255 1.778429 0.000000 6.890327 9.807042 2.019771 3.727977 4.254400 9.041394 12.195720 6.118006 7.247891 6.429857 5.603618 6.681548 7.730685 7.919986 7.475644 7.549575 10.999534 11.008642 12.508740 9.985455 11.681124 10.379212 3.239473 13.939996 1.088149 6.280934 5.842116 6.320361 8.516862 8.095213 4.247371 6.490030 8.139987 7.988749 11.467720 11.714347 9.043326 12.143844 9.794931 14.183377 14.627971 14.228576 1.791191 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7364,3.1558,.584;-2.7025,-1.0705,-1.8372;5.2722,-1.6027,1.626;4.1161,-2.1066,-.2668;4.9879,-.0171,.0766;-1.7532,-.1412,-1.3995;-5.7057,.2484,-.2314;2.8565,.93,-.7638;.4897,.3221,-.8959;1.8357,.0712,-1.1801;4.3006,.5843,-1.0627;2.4926,2.0574,-.0267;.1659,1.4771,-.1668;-.5634,-.6218,-1.3481;1.1607,2.3409,.2671;-.1983,-2.0358,-1.7183;-4.56,-.429,-.3461;-4.0024,-.4896,-1.7535;-6.2906,.3401,.9713;-3.9342,-1.0529,.7336;-5.7297,-.2496,2.1088;-4.5363,-.954,1.9831;4.7291,-1.3111,.4174;-7.5809,1.115,1.031;5.0967,-2.9594,2.0665;2.1257,-.8181,-1.7244;4.3419,-.127,-1.8872;4.8603,1.4727,-1.3555;-.8704,1.6849,.0654;.9126,3.2247,.8408;5.3336,.591,.804;.599,-2.4125,-1.0758;-1.0671,-2.6869,-1.6455;.1597,-2.0758,-2.7526;-3.9971,.5135,-2.188;-4.6369,-1.131,-2.3706;-3.0068,-1.5899,.5907;-6.221,-.1547,3.07;-4.0811,-1.4207,2.8499;-7.4213,2.1388,.6824;-8.3232,.6614,.3686;-7.9884,1.1483,2.0432;4.036,-3.2013,2.1542;5.5652,-3.6544,1.3674;5.5818,-3.0121,3.0392; 0.3416825 0.0762721 0.0718584 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= 678 RedAO= T EigKep= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 9.36D-07 NBFU= 675 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= 679 679 679 679 679 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43096142104 -1548.43096142078 0.000000000258 -1548.43096142 2 1.542862626912e+03 -8.010562048179e+03 2.729345693121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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 4.4757 277.02 0.4030 0.000 95 96 0.66986 95 97 -0.12185 95 98 0.10682 -1548.26648352 2 Singlet-A 4.6794 264.96 0.0080 0.000 91 96 0.18125 92 96 0.38368 95 97 0.14163 95 98 0.51920 3 Singlet-A 4.7652 260.19 0.0795 0.000 93 96 -0.28877 93 97 0.45805 95 96 0.16310 95 97 0.39634 4 Singlet-A 4.8091 257.81 0.0247 0.000 89 96 0.14447 90 96 -0.15947 94 96 0.65354 5 Singlet-A 4.9279 251.60 0.0034 0.000 93 96 0.36148 93 97 -0.24678 95 97 0.52337 6 Singlet-A 5.0878 243.69 0.0004 0.000 89 96 -0.35419 90 96 0.36527 93 96 0.26907 93 97 0.28106 94 96 0.19336 7 Singlet-A 5.1657 240.01 0.0366 0.000 89 96 -0.16048 90 96 0.13962 91 96 0.44694 92 96 -0.30704 93 96 -0.28828 93 97 -0.19108 95 98 0.10290 8 Singlet-A 5.1985 238.50 0.0046 0.000 93 99 0.45238 94 97 0.11327 95 99 0.49635 9 Singlet-A 5.2271 237.20 0.0353 0.000 89 96 0.15526 90 96 -0.24587 91 96 0.24094 92 96 -0.31305 93 96 0.33890 93 97 0.27066 95 98 0.10062 95 99 0.14147 10 Singlet-A 5.2636 235.55 0.0626 0.000 88 99 0.24820 91 96 0.11005 93 99 -0.11495 94 97 0.62058 PT17602.800S 2022-05-13T18:13:13.000 -101.56516 -19.17263 -19.16988 -19.10357 -14.36349 -14.34769 -14.30833 -10.32419 -10.24811 -10.22883 -10.22643 -10.22616 -10.22572 -10.21935 -10.21725 -10.20391 -10.20111 -10.19507 -10.19433 -10.19175 -10.19031 -10.18156 -10.18023 -10.17657 -10.16807 -9.47983 -7.24420 -7.23477 -7.23445 -1.11625 -1.09863 -1.02448 -0.95212 -0.94461 -0.90890 -0.89437 -0.84717 -0.80814 -0.79778 -0.79107 -0.76504 -0.74012 -0.72995 -0.71401 -0.69413 -0.68769 -0.63599 -0.62208 -0.61837 -0.60678 -0.59322 -0.56404 -0.55774 -0.52992 -0.51840 -0.50724 -0.50238 -0.49992 -0.49330 -0.48634 -0.47549 -0.46585 -0.46303 -0.45825 -0.44846 -0.44572 -0.44137 -0.43897 -0.42893 -0.42733 -0.41547 -0.41064 -0.40793 -0.40369 -0.40100 -0.39471 -0.38803 -0.37925 -0.37712 -0.37225 -0.36801 -0.36496 -0.36208 -0.34677 -0.32996 -0.31226 -0.29540 -0.29050 -0.28714 -0.28463 -0.27603 -0.26907 -0.26279 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0.33774 0.34022 0.34253 0.34539 0.35166 0.35413 0.36193 0.36480 0.36951 0.37319 0.37479 0.37954 0.38683 0.38764 0.39330 0.40155 0.40619 0.41471 0.41640 0.42400 0.43032 0.43112 0.43443 0.44358 0.44641 0.45570 0.46849 0.47539 0.47906 0.48863 0.49590 0.49671 0.50783 0.50910 0.51673 0.52083 0.52723 0.53631 0.53972 0.54082 0.55121 0.55214 0.55674 0.56945 0.57118 0.57749 0.57851 0.58143 0.58924 0.59124 0.59843 0.60188 0.60862 0.61141 0.61489 0.62013 0.62450 0.62790 0.63259 0.63980 0.64527 0.64665 0.65132 0.65679 0.66449 0.66691 0.67640 0.67728 0.67943 0.68502 0.69043 0.69558 0.69624 0.70101 0.70387 0.71035 0.71232 0.71692 0.71956 0.72795 0.73109 0.73348 0.73622 0.74221 0.74585 0.75487 0.75868 0.76108 0.77533 0.77771 0.78826 0.79601 0.79835 0.81099 0.81950 0.82307 0.83506 0.83734 0.84299 0.85406 0.85713 0.86660 0.86949 0.88034 0.88421 0.89095 0.89161 0.89604 0.89830 0.90805 0.91326 0.91965 0.93014 0.93165 0.93689 0.94568 0.95590 0.95822 0.96462 0.96674 0.97498 0.97700 0.98574 0.99383 0.99684 1.00297 1.00896 1.01417 1.01839 1.02062 1.03652 1.04264 1.04627 1.04744 1.06619 1.07785 1.08068 1.08732 1.10207 1.11224 1.12453 1.13196 1.14203 1.14791 1.16518 1.17159 1.17702 1.18194 1.19066 1.20012 1.21032 1.23040 1.23906 1.24164 1.25964 1.26896 1.27670 1.28386 1.28959 1.30016 1.30668 1.32042 1.32469 1.33693 1.34545 1.36992 1.37926 1.38964 1.39451 1.40749 1.42126 1.42740 1.43956 1.45231 1.45596 1.45770 1.46181 1.47455 1.48070 1.48956 1.51125 1.51417 1.52946 1.53338 1.53824 1.54244 1.55006 1.55244 1.55789 1.56120 1.56455 1.57010 1.57050 1.57779 1.59451 1.59891 1.60411 1.61369 1.61975 1.62411 1.63063 1.64130 1.64709 1.65612 1.66123 1.66720 1.67748 1.68754 1.69735 1.70304 1.70939 1.71300 1.72138 1.73018 1.73546 1.74554 1.74625 1.75403 1.75917 1.77116 1.77587 1.79216 1.80194 1.80856 1.81643 1.82943 1.83474 1.83852 1.84741 1.84901 1.85245 1.86720 1.86874 1.88163 1.89459 1.89552 1.90367 1.91334 1.92918 1.93667 1.93936 1.94870 1.95198 1.96297 1.97064 1.97815 1.99573 2.01504 2.02171 2.03021 2.03854 2.05736 2.06796 2.07512 2.08285 2.09915 2.10320 2.10914 2.11346 2.12247 2.13319 2.14176 2.15068 2.15867 2.17966 2.18395 2.19714 2.20433 2.22079 2.23453 2.24540 2.25118 2.26889 2.27325 2.30878 2.31342 2.32662 2.34108 2.37023 2.38048 2.38527 2.40502 2.41211 2.41709 2.42479 2.44768 2.45287 2.46283 2.46830 2.47075 2.47617 2.48939 2.49072 2.49889 2.50624 2.51693 2.51899 2.52745 2.53411 2.55282 2.55858 2.56365 2.58587 2.59101 2.59517 2.61583 2.62592 2.63110 2.63780 2.63993 2.65061 2.66037 2.66837 2.67065 2.68232 2.68454 2.70426 2.70850 2.71782 2.72609 2.72954 2.73475 2.74273 2.75777 2.76722 2.77406 2.77635 2.79062 2.80416 2.81257 2.81725 2.81981 2.83205 2.83605 2.85038 2.85478 2.86285 2.87950 2.88543 2.90929 2.91235 2.92111 2.93330 2.94231 2.94547 2.95898 2.97910 2.98977 3.00492 3.01538 3.02572 3.03544 3.04216 3.04981 3.05736 3.06683 3.08215 3.08871 3.10731 3.12002 3.14891 3.16285 3.19033 3.20468 3.21218 3.22287 3.23061 3.25326 3.29433 3.33207 3.35459 3.38151 3.38434 3.39407 3.41491 3.43257 3.43953 3.46816 3.50226 3.52274 3.56938 3.58128 3.60597 3.62106 3.64158 3.68788 3.77220 3.79003 3.79113 3.79461 3.81861 3.82610 3.83234 3.85280 3.86554 3.89698 3.90441 3.94053 3.96784 3.97432 3.98545 4.00090 4.03828 4.04377 4.07433 4.08459 4.12142 4.17413 4.21375 4.27850 4.31105 4.35278 4.45783 4.48106 4.49813 4.73904 4.81154 4.84057 4.89627 5.00745 5.09061 5.10896 5.22952 5.26563 5.39674 5.50612 5.69477 5.77181 5.87052 9.80053 23.55114 23.69792 23.83657 23.87112 23.88636 23.89129 23.90142 23.90871 23.91895 23.95665 23.96318 23.98186 24.00656 24.03474 24.07864 24.08899 24.15071 24.16098 25.87829 26.19678 26.70069 35.57816 35.59891 35.68966 49.90412 49.94874 50.02367 215.79868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400782 0.164630 -0.166532 -0.341480 -0.291969 -0.239528 0.054402 0.116036 0.651229 -0.154989 -0.773773 -0.017658 -0.299720 -0.004434 -0.561010 -0.656131 -0.502976 -0.080942 -0.053940 0.545864 0.076025 -0.783414 0.065509 -0.277565 -0.158528 0.147295 0.172542 0.198288 0.158966 0.144932 0.286262 0.178711 0.176034 0.175231 0.178495 0.175761 0.132977 0.123157 0.128549 0.157742 0.156535 0.133161 0.156245 0.158964 0.150266 -0.00000 0.4435 -0.8217 2.2688 2.4535 -147.8956 -153.5722 -147.0220 -0.6930 -6.1924 -3.3510 1.6010 -4.0756 2.4746 -0.6930 -6.1924 -3.3510 39.2873 -24.9128 14.1029 22.7968 -1.7223 73.0758 10.0288 -23.2588 23.5722 -30.6343 -15344.2771 -2525.3658 -1538.4468 -143.1479 -167.7128 -151.8692 -34.3084 35.8511 -25.3915 -3013.6804 -2703.5739 -654.8847 -79.6599 130.7388 -45.0433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-05-13T00:00:00.000 0 Electronic spectrum pyribencarbCONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4309614 RMSD=9.065e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -3.8262183078 -0.595789062 2.8753735876 0 2.0279624969 -1.0880561811 -2.6625157551 0 -3.3878749519 4.3071050366 1.5127947413 0 -2.9909774323 3.4242700388 -0.545468142 0 -4.2114265565 2.2876240218 1.0238614693 0 1.1095197035 -1.2268871592 -1.6168329858 0 4.9076742835 -2.831529549 -1.2465855584 0 -2.960143168 0.2385902644 0.4059039728 0 -0.7766446127 -0.3889309651 -0.503647563 0 -1.9910262586 0.2978210023 -0.5991671609 0 -4.2387589187 1.0388828619 0.267680135 0 -2.6717208351 -0.5240681682 1.5381660451 0 -0.5342407955 -1.1588401109 0.6447889885 0 0.2307378678 -0.2907888006 -1.5899947305 0 -1.4751857322 -1.2265904025 1.6616737848 0 0.1694304448 0.849659182 -2.5725045807 0 4.0574698647 -1.8256063487 -1.4698527007 0 3.027834989 -2.0986321836 -2.5471930143 0 5.8706041337 -2.6785304597 -0.3265957073 0 4.1210641743 -0.6105428925 -0.7870705053 0 6.0040127975 -1.496357829 0.4088674691 0 5.1155593687 -0.4519759533 0.1718210769 0 -3.4798856484 3.3416677345 0.5640665022 0 6.7970458524 -3.8491408413 -0.1258859388 0 -2.6712425035 5.488893489 1.118451671 0 -2.2063049399 0.9158290182 -1.4611760054 0 -4.3999460838 1.2900254577 -0.7803678844 0 -5.0973250296 0.4622121568 0.6121190998 0 0.401900819 -1.6938380018 0.73710891 0 -1.283108427 -1.8095093981 2.5534254043 0 -4.3966300544 2.2524523846 2.0152136558 0 -0.1613426568 1.7671148748 -2.0833255479 0 1.1417370205 1.0096686326 -3.0340773324 0 -0.5433671344 0.6222242468 -3.3722560326 0 2.5630328837 -3.0721028698 -2.3702831433 0 3.5181222761 -2.1213162364 -3.5238357994 0 3.4095422875 0.1743598262 -1.0029123759 0 6.7881655216 -1.4019138498 1.1507731616 0 5.1979617377 0.4751561502 0.7286071257 0 6.2260784588 -4.7353702335 0.1638529859 0 7.3094831634 -4.0881990444 -1.061732266 0 7.5460820912 -3.6475235596 0.6421844211 0 -1.6428872229 5.2428374585 0.8479368228 0 -3.1593928933 5.9689473061 0.2684668014 0 -2.6911130411 6.1422657619 1.9883819546 Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8262,-.5958,2.8754;2.028,-1.0881,-2.6625;-3.3879,4.3071,1.5128;-2.991,3.4243,-.5455;-4.2114,2.2876,1.0239;1.1095,-1.2269,-1.6168;4.9077,-2.8315,-1.2466;-2.9601,.2386,.4059;-.7766,-.3889,-.5036;-1.991,.2978,-.5992;-4.2388,1.0389,.2677;-2.6717,-.5241,1.5382;-.5342,-1.1588,.6448;.2307,-.2908,-1.59;-1.4752,-1.2266,1.6617;.1694,.8497,-2.5725;4.0575,-1.8256,-1.4699;3.0278,-2.0986,-2.5472;5.8706,-2.6785,-.3266;4.1211,-.6105,-.7871;6.004,-1.4964,.4089;5.1156,-.452,.1718;-3.4799,3.3417,.5641;6.797,-3.8491,-.1259;-2.6712,5.4889,1.1185;-2.2063,.9158,-1.4612;-4.3999,1.29,-.7804;-5.0973,.4622,.6121;.4019,-1.6938,.7371;-1.2831,-1.8095,2.5534;-4.3966,2.2525,2.0152;-.1613,1.7671,-2.0833;1.1417,1.0097,-3.0341;-.5434,.6222,-3.3723;2.563,-3.0721,-2.3703;3.5181,-2.1213,-3.5238;3.4095,.1744,-1.0029;6.7882,-1.4019,1.1508;5.198,.4752,.7286;6.2261,-4.7354,.1639;7.3095,-4.0882,-1.0617;7.5461,-3.6475,.6422;-1.6429,5.2428,.8479;-3.1594,5.9689,.2685;-2.6911,6.1423,1.9884; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #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 pyribencarb CONF115 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 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1313 A 1163 A 1163 1687 1313 95 95 2189.9670627881 45 45 45 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 -0.0442960630 0.000000 8.073536 0.000000 5.107557 8.710469 0.000000 5.344217 7.073382 2.274505 0.000000 3.448268 7.994659 2.235083 2.290034 0.000000 6.703709 1.398665 7.787567 6.292469 6.901994 0.000000 9.913121 3.652027 11.286736 10.100262 10.701339 4.139799 0.000000 2.746735 6.004697 4.238039 3.324848 2.479137 4.775065 8.605749 0.000000 4.556366 3.607674 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6.490030 8.139987 7.988749 11.467720 11.714347 9.043326 12.143844 9.794931 14.183377 14.627971 14.228576 1.791191 1.790931 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7364,3.1558,.584;-2.7025,-1.0705,-1.8372;5.2722,-1.6027,1.626;4.1161,-2.1066,-.2668;4.9879,-.0171,.0766;-1.7532,-.1412,-1.3995;-5.7057,.2484,-.2314;2.8565,.93,-.7638;.4897,.3221,-.8959;1.8357,.0712,-1.1801;4.3006,.5843,-1.0627;2.4926,2.0574,-.0267;.1659,1.4771,-.1668;-.5634,-.6218,-1.3481;1.1607,2.3409,.2671;-.1983,-2.0358,-1.7183;-4.56,-.429,-.3461;-4.0024,-.4896,-1.7535;-6.2906,.3401,.9713;-3.9342,-1.0529,.7336;-5.7297,-.2496,2.1088;-4.5363,-.954,1.9831;4.7291,-1.3111,.4174;-7.5809,1.115,1.031;5.0967,-2.9594,2.0665;2.1257,-.8181,-1.7244;4.3419,-.127,-1.8872;4.8603,1.4727,-1.3555;-.8704,1.6849,.0654;.9126,3.2247,.8408;5.3336,.591,.804;.599,-2.4125,-1.0758;-1.0671,-2.6869,-1.6455;.1597,-2.0758,-2.7526;-3.9971,.5135,-2.188;-4.6369,-1.131,-2.3706;-3.0068,-1.5899,.5907;-6.221,-.1547,3.07;-4.0811,-1.4207,2.8499;-7.4213,2.1388,.6824;-8.3232,.6614,.3686;-7.9884,1.1483,2.0432;4.036,-3.2013,2.1542;5.5652,-3.6544,1.3674;5.5818,-3.0121,3.0392; 0.3416825 0.0762721 0.0718584 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= 1163 RedAO= T EigKep= 1.91D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.81D-07 NBFU= 1158 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= 1247 1247 1247 1247 1247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43666149625 -1548.51129191576 -0.074630419509 -1548.51122273973 0.000069176030 -1548.51167771497 -0.000454975238 -1548.51173053913 -0.000052824167 -1548.51174035165 -0.000009812518 -1548.51174120038 -0.000000848734 -1548.51174126309 -0.000000062709 -1548.51174127361 -0.000000010516 -1548.51174127418 -0.000000000573 -1548.51174127414 0.000000000041 -1548.51174127431 -0.000000000163 -1548.51174127 12 1.542495380357e+03 -8.010661582642e+03 2.729731694286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321150389 LenY= 11319425107 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.83803 5.84126 5.85309 5.85937 5.88617 5.89181 5.90616 5.93811 5.95848 5.96587 5.96882 6.00101 6.01018 6.03507 6.12748 6.13161 6.13434 6.16038 6.17139 6.28926 6.33362 6.36227 6.42495 6.53111 6.55971 6.68870 6.85440 6.97669 6.98934 7.08530 7.09316 7.10553 7.14247 7.14571 7.15379 7.16661 7.18285 7.18398 7.18872 7.20877 7.23249 7.24095 7.24940 7.28765 7.30060 7.30308 7.32224 7.32916 7.33661 7.34489 7.34952 7.35450 7.36322 7.39054 7.40472 7.41194 7.41401 7.43996 7.44444 7.45126 7.45815 7.47019 7.48495 7.49406 7.50168 7.54747 7.55523 7.56459 7.58350 7.59344 7.60603 7.62901 7.64344 7.65964 7.67160 7.70581 7.73259 7.78044 7.78478 7.78951 7.81385 7.84539 7.86455 7.86713 7.89247 7.91558 7.92764 7.93808 7.93996 7.95514 7.97420 8.00299 8.02036 8.02832 8.05929 8.06905 8.08584 8.10359 8.15567 8.16721 8.19096 8.22170 8.22616 8.24085 8.26170 8.26206 8.32026 8.33522 8.37180 8.37956 8.38815 8.39649 8.48248 8.49906 8.57319 8.66172 8.66926 8.77154 8.84086 9.36726 10.05603 10.32854 10.40060 10.40931 10.48387 10.52089 10.62277 10.65385 10.73325 10.81432 11.08645 11.18069 11.20619 11.25538 11.34607 11.53454 14.40826 14.42815 14.44766 14.44946 14.49389 14.49960 14.52915 14.55309 14.70754 14.80225 14.89252 14.97693 15.09379 15.16650 15.19969 24.06129 24.17252 24.29875 24.41160 24.41862 24.44399 24.46565 24.93464 24.93858 24.96710 25.09311 25.19444 25.19822 25.35103 25.39870 25.40778 25.69510 25.76748 26.14732 27.04483 28.32619 36.11664 36.27523 36.33569 50.20935 50.27617 50.49801 216.07370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.410994 -0.367489 -0.584262 -0.711401 -0.814853 -0.575426 -1.015357 0.671913 0.502710 -0.533643 -0.318314 0.341676 -0.212514 0.292196 -0.454101 -0.320900 0.230758 0.461654 0.428916 0.183747 -0.237644 -0.470899 1.083085 -0.266156 -0.051510 0.151956 0.152488 0.179675 0.173284 0.144773 0.223005 0.197610 0.165837 0.172799 0.155020 0.146040 0.148980 0.122394 0.134639 0.153544 0.151970 0.126541 0.152857 0.151110 0.144286 -0.00000 0.4690 -0.7647 2.1827 2.3599 -147.5027 -153.4505 -146.7318 -0.2658 -5.7517 -3.1669 1.7256 -4.2222 2.4966 -0.2658 -5.7517 -3.1669 45.2089 -23.2241 13.3609 20.7982 -1.6110 71.6209 11.2127 -22.5313 21.8026 -30.1068 -15312.6201 -2524.5382 -1538.3342 -131.6926 -150.5205 -140.8436 -30.8517 40.3189 -23.2199 -3017.6445 -2702.0456 -655.4835 -76.9362 125.1515 -42.3701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-05-13T00:00:00.000 0 Single Point pyribencarb CONF115 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.5117413 RMSD=3.733e-09 Dipole=0.2676197,0.6706106,0.5836833 Quadrupole=4.4215861,-1.3210682,-3.1005179,0.7421492,3.7393372,1.1634494 PG=C01 [X(C18H20Cl1N3O3)] 0 -3.8262183078 -0.595789062 2.8753735876 0 2.0279624969 -1.0880561811 -2.6625157551 0 -3.3878749519 4.3071050366 1.5127947413 0 -2.9909774323 3.4242700388 -0.545468142 0 -4.2114265565 2.2876240218 1.0238614693 0 1.1095197035 -1.2268871592 -1.6168329858 0 4.9076742835 -2.831529549 -1.2465855584 0 -2.960143168 0.2385902644 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