Gaussian 16 GINC-BELVIS25 APULGAR Optimization alachlor CONF16 gas EM64L-G16RevC.01 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 72 72 524 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H20ClNO2)] C1[X(C14H20ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 249.60829999999987 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6715,3.0393,-2.2945;2.5446,-.3164,1.377;1.0819,2.5203,-.0605;.4496,.4087,.4763;-.4248,-.6924,.2354;-.0626,-1.6916,-.6754;-1.6451,-.7481,.9243;1.2364,-1.6861,-1.4362;-2.0709,.2997,1.9207;-.9467,-2.745,-.8872;-2.4971,-1.8191,.6824;-2.154,-2.8129,-.217;1.3435,.3357,1.6197;.3847,1.56,-.2679;2.2057,-2.7566,-.9405;-2.0271,-.2068,3.3617;-.6601,1.5287,-1.3799;3.503,.436,.672;1.0222,-1.8559,-2.4948;1.7171,-.7108,-1.3775;-3.0919,.6126,1.6873;-1.4574,1.1968,1.8348;-.6825,-3.5189,-1.5983;-3.4486,-1.8657,1.1993;.8393,-.2448,2.3918;1.505,1.3532,1.9887;-2.8326,-3.6351,-.4024;3.1276,-2.7395,-1.5225;1.7769,-3.755,-1.0303;2.4607,-2.5916,.104;-2.685,-1.0643,3.5027;-2.3422,.5723,4.0556;-1.0227,-.5196,3.6467;-1.6563,1.3662,-.9677;-.4643,.7089,-2.0708;3.6841,1.409,1.1397;3.2217,.6155,-.3701;4.4295,-.1361,.6816; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4360835/Gau-15755.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4360835/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/alachlor/ga #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 alachlor CONF16 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 17 13 18 14 5 13 14 6 7 8 10 9 11 15 19 20 16 21 22 12 23 12 24 27 25 26 17 28 29 30 31 32 33 34 35 36 37 38 1.7659 1.3881 1.4077 1.2046 1.4265 1.4532 1.3725 1.3997 1.4024 1.5054 1.3915 1.5073 1.3899 1.5269 1.0933 1.0888 1.5281 1.0931 1.0902 1.3825 1.0837 1.3835 1.0838 1.0821 1.0896 1.0943 1.5262 1.0903 1.0903 1.0878 1.09 1.0899 1.09 1.0903 1.0898 1.0947 1.0942 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 13 4 4 6 5 5 8 5 5 9 6 6 6 15 15 19 7 7 7 16 16 21 6 6 12 7 7 12 10 10 11 2 2 2 4 4 25 3 3 4 8 8 8 28 28 29 9 9 9 31 31 32 1 1 1 14 14 34 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 14 6 7 7 8 10 10 9 11 11 15 19 20 19 20 20 16 21 22 21 22 22 12 23 23 12 24 24 11 27 27 4 25 26 25 26 26 4 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 115.1909 118.112 121.7975 119.8583 120.1507 118.7542 121.095 123.3357 118.3638 118.3004 122.8823 118.5913 118.5257 112.4036 108.6439 110.9139 109.2563 109.2834 106.1321 112.6358 108.7661 111.1594 108.8407 109.3257 105.8617 121.2116 119.0489 119.7373 120.9685 119.231 119.7963 119.7695 120.1235 120.1042 114.7235 105.9012 111.5922 107.4394 108.0226 108.9542 123.2291 122.5512 114.2173 110.636 111.4438 110.7398 107.6421 108.1784 108.0699 111.4409 110.8026 111.5989 107.7878 107.2537 107.7678 111.3555 108.5032 108.4381 110.6798 110.7569 106.9633 111.9444 112.9348 107.1037 107.6707 108.808 108.261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 13 13 13 13 13 14 14 5 5 5 14 14 14 5 5 13 13 4 4 7 7 4 4 6 6 5 5 5 10 10 10 5 5 8 8 5 5 5 11 11 11 5 5 9 9 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 23 23 7 7 24 24 3 3 3 4 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 18 18 18 5 5 5 5 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 17 17 4 25 26 36 37 38 6 7 6 7 2 25 26 2 25 26 3 17 3 17 8 10 8 10 9 11 9 11 15 19 20 15 19 20 12 23 12 23 16 21 22 16 21 22 12 24 12 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 10 27 10 27 1 34 35 1 34 35 77.3391 -164.3511 -45.9285 52.7364 -68.9875 171.922 -96.0414 84.0628 89.5057 -90.3901 85.7927 -31.6461 -149.0483 -99.6432 142.918 25.5158 177.6464 -1.8045 3.2884 -176.1626 0.4386 -179.6627 -179.6681 0.2306 -0.5735 179.7098 179.5317 -0.185 108.4282 -130.5367 -14.2506 -71.4705 49.5645 165.8506 -0.144 179.3097 179.7599 -0.7864 -108.2362 131.019 14.8486 71.4807 -49.2642 -165.4345 0.05 -179.1958 -179.6792 1.075 178.9332 59.2073 -61.1284 58.2501 -61.4758 178.1884 -57.4739 -177.1998 62.4644 -59.8477 -179.8672 60.0333 60.8544 -59.165 -179.2646 176.0494 56.03 -64.0696 0.0138 179.402 -179.4362 -0.048 0.0345 -179.3539 179.276 -0.1123 0.939 -119.8455 121.6935 -179.6058 59.6097 -58.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 542 A 524 A 825 542 1552.2763810157 38 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= 524 RedAO= T EigKep= 2.82D-06 NBF= 524 NBsUse= 521 1.00D-06 EigRej= 9.83D-07 NBFU= 521 Berny optimization. local minimum Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00348 0.00408 0.00447 0.00649 0.00804 0.01063 0.01417 0.01547 0.01570 0.01738 0.02078 0.02110 0.02209 0.02252 0.02261 0.02312 0.02325 0.02718 0.02976 0.04233 0.04297 0.04753 0.05389 0.05469 0.05514 0.05559 0.05613 0.05719 0.06912 0.06981 0.07677 0.07762 0.09382 0.09505 0.10212 0.10614 0.11945 0.12997 0.13100 0.14362 0.14771 0.15668 0.15985 0.15999 0.15999 0.16000 0.16001 0.16005 0.16015 0.16053 0.16080 0.16123 0.16306 0.16509 0.21672 0.21985 0.22103 0.22870 0.23293 0.23540 0.24696 0.24847 0.24969 0.25035 0.25126 0.26200 0.27357 0.27885 0.29466 0.29692 0.29859 0.31169 0.31786 0.32725 0.34207 0.34268 0.34336 0.34455 0.34482 0.34760 0.34774 0.34790 0.34811 0.34827 0.34849 0.34852 0.34915 0.34988 0.35068 0.35226 0.35387 0.35553 0.35597 0.35780 0.37972 0.40620 0.41045 0.42721 0.43906 0.45627 0.47381 0.48077 0.48634 0.49424 0.51227 0.65837 1.03379 -1.67418709e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.38834 2.65691 2.69652 2.29407 2.72531 2.77000 2.60845 2.65860 2.66247 2.85959 2.64247 2.86315 2.64025 2.90679 2.07027 2.06003 2.90830 2.06971 2.06236 2.62650 2.05041 2.62774 2.05057 2.04900 2.05700 2.06680 2.90121 2.06671 2.06609 2.06145 2.06524 2.06566 2.06506 2.05880 2.05815 2.07074 2.06736 2.05963 2.00211 2.06326 2.13808 2.07953 2.09177 2.07256 2.11885 2.14516 2.06289 2.07513 2.13999 2.06618 2.07701 1.96567 1.89319 1.92514 1.90853 1.90519 1.86324 1.97201 1.89362 1.92827 1.89827 1.90937 1.85854 2.11494 2.07627 2.09195 2.11145 2.07907 2.09261 2.09206 2.09568 2.09540 1.99252 1.84345 1.94110 1.87823 1.87801 1.92975 2.14524 2.15312 1.98481 1.92824 1.93710 1.92330 1.88526 1.89320 1.89558 1.93782 1.93187 1.94386 1.88699 1.87601 1.88498 1.96400 1.88274 1.88100 1.92382 1.92504 1.88477 1.93805 1.95180 1.85677 1.88994 1.91480 1.91232 1.34808 -2.87519 -0.78098 1.02790 -1.08537 3.11052 -1.67181 1.47135 1.54352 -1.59651 1.49968 -0.54024 -2.62016 -1.71310 2.53016 0.45024 3.12639 -0.01147 0.05919 -3.07867 0.00207 3.13993 -3.14113 -0.00327 0.00169 -3.13873 -3.13831 0.00446 1.84138 -2.32686 -0.29190 -1.29645 0.81849 2.85345 -0.00054 3.13457 3.13748 -0.01060 -1.88513 2.29168 0.26038 1.25528 -0.85110 -2.88239 -0.00187 -3.13214 3.14085 0.01058 3.11532 1.02449 -1.07603 1.00915 -1.08168 3.10099 -1.02337 -3.11420 1.06847 -1.02723 -3.12310 1.06276 1.07650 -1.01937 -3.11670 3.09998 1.00411 -1.09322 0.00306 3.13397 -3.13199 -0.00108 -0.00182 -3.13273 3.12836 -0.00254 0.00107 -2.10136 2.10214 3.13891 1.03648 -1.04321 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00015 -0.00004 -0.00013 0.00003 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0.00004 0.00000 0.00071 0.00069 0.00095 -0.00008 -0.00007 -0.00005 -0.00003 -0.00020 -0.00016 -0.00033 -0.00034 -0.00030 -0.00053 -0.00021 -0.00017 -0.00041 0.00031 0.00045 0.00018 0.00032 -0.00006 -0.00018 0.00011 -0.00001 0.00011 0.00015 -0.00006 -0.00002 0.00011 0.00005 0.00004 0.00022 0.00016 0.00015 0.00005 0.00016 -0.00006 0.00005 -0.00055 -0.00062 -0.00068 -0.00059 -0.00065 -0.00071 0.00001 0.00006 0.00005 0.00009 0.00022 0.00027 0.00030 0.00032 0.00037 0.00039 0.00026 0.00031 0.00033 -0.00041 -0.00046 -0.00049 -0.00039 -0.00044 -0.00047 -0.00026 -0.00031 -0.00034 -0.00005 0.00002 -0.00017 -0.00009 0.00002 -0.00005 -0.00002 -0.00009 0.00000 0.00012 -0.00001 -0.00014 -0.00002 -0.00015 3.38834 2.65702 2.69660 2.29409 2.72532 2.77005 2.60848 2.65855 2.66247 2.85963 2.64248 2.86317 2.64023 2.90678 2.07027 2.06003 2.90835 2.06971 2.06232 2.62646 2.05041 2.62775 2.05056 2.04900 2.05699 2.06674 2.90119 2.06670 2.06609 2.06144 2.06522 2.06565 2.06507 2.05880 2.05811 2.07072 2.06738 2.05962 2.00191 2.06318 2.13816 2.07954 2.09178 2.07249 2.11891 2.14518 2.06285 2.07515 2.13998 2.06614 2.07706 1.96569 1.89311 1.92513 1.90851 1.90524 1.86328 1.97191 1.89363 1.92822 1.89836 1.90936 1.85861 2.11495 2.07625 2.09197 2.11145 2.07908 2.09260 2.09206 2.09566 2.09541 1.99230 1.84348 1.94110 1.87831 1.87795 1.92994 2.14520 2.15318 1.98480 1.92822 1.93700 1.92330 1.88528 1.89328 1.89561 1.93785 1.93188 1.94373 1.88701 1.87599 1.88506 1.96397 1.88274 1.88097 1.92369 1.92511 1.88491 1.93804 1.95175 1.85678 1.88997 1.91483 1.91232 1.34879 -2.87450 -0.78003 1.02781 -1.08544 3.11047 -1.67184 1.47115 1.54336 -1.59684 1.49934 -0.54054 -2.62070 -1.71332 2.52998 0.44983 3.12670 -0.01102 0.05937 -3.07835 0.00201 3.13975 -3.14103 -0.00328 0.00180 -3.13858 -3.13836 0.00444 1.84149 -2.32681 -0.29186 -1.29623 0.81865 2.85360 -0.00049 3.13473 3.13742 -0.01055 -1.88569 2.29106 0.25970 1.25469 -0.85175 -2.88311 -0.00186 -3.13209 3.14090 0.01067 3.11554 1.02476 -1.07573 1.00947 -1.08131 3.10138 -1.02311 -3.11389 1.06880 -1.02763 -3.12355 1.06228 1.07611 -1.01981 -3.11716 3.09972 1.00380 -1.09356 0.00301 3.13399 -3.13216 -0.00117 -0.00180 -3.13278 3.12834 -0.00264 0.00107 -2.10125 2.10213 3.13877 1.03645 -1.04336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.001702 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.153299e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 17 13 18 14 5 13 14 6 7 8 10 9 11 15 19 20 16 21 22 12 23 12 24 27 25 26 17 28 29 30 31 32 33 34 35 36 37 38 1.793 1.406 1.4269 1.214 1.4422 1.4658 1.3803 1.4069 1.4089 1.5132 1.3983 1.5151 1.3972 1.5382 1.0955 1.0901 1.539 1.0952 1.0914 1.3899 1.085 1.3905 1.0851 1.0843 1.0885 1.0937 1.5353 1.0937 1.0933 1.0909 1.0929 1.0931 1.0928 1.0895 1.0891 1.0958 1.094 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 13 4 4 6 5 5 8 5 5 9 6 6 6 15 15 19 7 7 7 16 16 21 6 6 12 7 7 12 10 10 11 2 2 2 4 4 25 3 3 4 8 8 8 28 28 29 9 9 9 31 31 32 1 1 1 14 14 34 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 14 6 7 7 8 10 10 9 11 11 15 19 20 19 20 20 16 21 22 21 22 22 12 23 23 12 24 24 11 27 27 4 25 26 25 26 26 4 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 114.7127 118.2163 122.5028 119.1484 119.8495 118.7492 121.4012 122.9088 118.1946 118.8962 122.6126 118.3833 119.0041 112.6244 108.4716 110.3026 109.3507 109.1592 106.756 112.9878 108.4963 110.4816 108.7626 109.399 106.4866 121.1771 118.9617 119.8602 120.9772 119.1222 119.8975 119.866 120.0734 120.0578 114.1632 105.6216 111.2168 107.6149 107.6022 110.5665 122.9135 123.3649 113.7213 110.4801 110.9875 110.1972 108.0173 108.4726 108.6087 111.0289 110.6879 111.3749 108.1166 107.4872 108.0011 112.5288 107.8733 107.7735 110.2269 110.2969 107.9894 111.0423 111.8296 106.3852 108.2859 109.7098 109.5676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 13 13 13 13 13 14 14 5 5 5 14 14 14 5 5 13 13 4 4 7 7 4 4 6 6 5 5 5 10 10 10 5 5 8 8 5 5 5 11 11 11 5 5 9 9 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 23 23 7 7 24 24 3 3 3 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 13 13 13 18 18 18 5 5 5 5 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 17 4 25 26 36 37 38 6 7 6 7 2 25 26 2 25 26 3 17 3 17 8 10 8 10 9 11 9 11 15 19 20 15 19 20 12 23 12 23 16 21 22 16 21 22 12 24 12 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 10 27 10 27 1 34 35 1 34 77.2393 -164.7364 -44.747 58.8941 -62.1869 178.2195 -95.7874 84.3023 88.437 -91.4733 85.9254 -30.9537 -150.1243 -98.1537 144.9672 25.7966 179.1289 -0.6571 3.3912 -176.3949 0.1185 179.9047 -179.9736 -0.1874 0.097 -179.8357 -179.8119 0.2554 105.5035 -133.3192 -16.7247 -74.2813 46.896 163.4905 -0.0307 179.5976 179.7643 -0.6074 -108.0102 131.3034 14.9188 71.9221 -48.7643 -165.1489 -0.1073 -179.4586 179.9575 0.6063 178.4946 58.6989 -61.6518 57.82 -61.9756 177.6736 -58.6347 -178.4304 61.2189 -58.8559 -178.9403 60.8917 61.6788 -58.4057 -178.5736 177.6156 57.5311 -62.6368 0.1755 179.5631 -179.4496 -0.0619 -0.1043 -179.492 179.242 -0.1458 0.0613 -120.3993 120.4437 179.8463 59.3857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463668111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 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4.896958 2.096174 2.703330 2.847964 3.909390 4.049274 5.200174 3.262787 5.729093 5.417920 6.307661 6.403755 2.704819 2.867916 3.583562 6.457889 4.017084 1.093997 3.998294 2.297423 6.591834 5.126521 5.873978 7.285609 3.713227 2.912285 7.431366 3.584035 4.665751 3.297859 7.230155 7.070598 5.920889 4.873890 3.989739 1.774780 0.000000 6.671469 2.025218 4.271421 4.005537 4.886604 4.888400 6.114707 4.031901 6.662998 6.126622 7.124163 7.134427 3.284350 4.435187 3.619038 7.048576 5.672580 1.089911 4.858358 3.393585 7.653131 6.172105 6.471220 8.088520 4.007846 3.567366 8.102210 3.448216 4.613861 3.011952 7.749130 7.682285 6.280926 6.425307 5.586587 1.787243 1.784215 0.000000 C14H20ClNO2 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 0 249.60829999999987 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0.3826854 0.3154021 0.2738615 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= 541 541 541 541 541 MxSgAt= 38 MxSgA2= 38. 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= 524 RedAO= T EigKep= 1.06D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 3.03D-07 NBFU= 522 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= 540 540 540 540 540 MxSgAt= 38 MxSgA2= 38. 1 1.61139789e+00 7.19523176e-02 -1.61541149e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002040114 0.009073572 -0.007643780 0.003371054 -0.009836933 0.001695697 0.010910614 0.011582803 0.004289416 0.001348601 0.001213354 -0.001399913 -0.002313355 -0.004012841 0.000023701 0.001729154 -0.000244048 -0.002217201 -0.001708737 0.001854488 0.001300898 0.001209374 0.003365554 -0.002517527 -0.000529914 0.004117692 -0.000887975 0.000516031 -0.004042987 -0.003432590 -0.004807553 -0.000774110 0.002140537 -0.003279023 -0.003968897 -0.000872767 -0.007106116 0.004748849 0.010680900 -0.005016809 -0.005613878 -0.001739374 0.003493952 -0.002777738 0.000814365 -0.000130085 -0.000618854 0.004427261 -0.003569424 -0.007928023 0.000429823 0.009846120 0.005478002 -0.005759328 -0.000751892 -0.000579532 -0.001686759 -0.000152229 0.001108117 0.001050686 -0.001621008 -0.000045261 -0.000496521 0.001390214 0.000331049 -0.000597080 0.000408115 -0.000680148 -0.000628790 -0.000821771 0.000074272 0.000644943 0.000308805 -0.000911546 -0.000380225 0.000803750 0.000982319 -0.001558215 -0.000987985 -0.001233898 -0.000255598 0.002016563 0.000171784 -0.001207197 -0.001261453 -0.001670662 -0.000334018 0.000401253 0.001341906 0.002551450 -0.001228717 -0.001668054 -0.000258205 -0.000676325 0.001717531 0.001456120 0.001948866 -0.000513614 0.000292979 0.000289756 0.000513671 0.000844217 0.000928755 0.000077570 0.000032550 -0.000907297 0.000924310 0.001371923 -0.002596638 -0.000010178 -0.000703654 0.000585468 -0.001545645 0.000529250 0.011582803 0.003356258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1211.21456401535 -1211.21457403056 -0.000010015212 -1211.21457407813 -0.000000047575 -1211.21457413787 -0.000000059737 -1211.21457414183 -0.000000003957 -1211.21457414283 -0.000000001007 -1211.21457414287 -0.000000000034 -1211.21457414300 -0.000000000136 -1211.21457414310 -0.000000000100 -1211.21457414 9 1.206842119825e+03 -5.928842692503e+03 1.967203825576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774271211 LenY= 3773976905 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) PT71845.100S Tue Nov 8 14:14:24 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.400125 -0.082903 -0.225299 0.281524 -0.308876 0.225904 0.195495 -0.132302 -0.199640 -0.394139 -0.436525 -0.159203 0.043592 0.077192 -0.648057 -0.572503 -0.798898 -0.292064 0.154425 0.121932 0.159447 0.165673 0.121731 0.120660 0.154362 0.162591 0.126441 0.143701 0.132019 0.172439 0.140273 0.147482 0.134500 0.212724 0.218603 0.149402 0.136950 0.151217 -0.00000 -101.54172 -19.13942 -19.10742 -14.35953 -10.29480 -10.26287 -10.24498 -10.22891 -10.21502 -10.20267 -10.20107 -10.19172 -10.19034 -10.18822 -10.18727 -10.18353 -10.17720 -10.16352 -9.45599 -7.22099 -7.21052 -7.21043 -1.06927 -1.04981 -0.95844 -0.87445 -0.85983 -0.81839 -0.78792 -0.75656 -0.74668 -0.73281 -0.70784 -0.65913 -0.65342 -0.64632 -0.62363 -0.58235 -0.56867 -0.53873 -0.52337 -0.51364 -0.49600 -0.48935 -0.48139 -0.48132 -0.45972 -0.45595 -0.44790 -0.44429 -0.43395 -0.42393 -0.41796 -0.41423 -0.40628 -0.39950 -0.39722 -0.39147 -0.38383 -0.37223 -0.36052 -0.35867 -0.35032 -0.34636 -0.33704 -0.30382 -0.30266 -0.29390 -0.28569 -0.27420 -0.26015 -0.25979 -0.03541 -0.03344 -0.00858 -0.00627 0.00401 0.00434 0.00794 0.01228 0.02218 0.02505 0.02622 0.02848 0.04285 0.04547 0.05100 0.05216 0.05671 0.06323 0.06590 0.06723 0.07268 0.07627 0.07797 0.08201 0.08994 0.09430 0.09937 0.09984 0.10281 0.10682 0.10797 0.10915 0.11282 0.11942 0.12399 0.12992 0.13426 0.13917 0.14051 0.14352 0.14699 0.15009 0.15248 0.15637 0.16169 0.16382 0.16768 0.17186 0.17477 0.17859 0.18272 0.18443 0.18722 0.19289 0.19448 0.19735 0.20135 0.20320 0.20778 0.21083 0.21351 0.21579 0.22168 0.22214 0.22422 0.22639 0.22935 0.23024 0.23341 0.23701 0.23728 0.24226 0.24916 0.24947 0.26008 0.26338 0.26664 0.26943 0.27282 0.27691 0.28160 0.28329 0.28702 0.28845 0.29333 0.29799 0.30531 0.30956 0.31568 0.32126 0.32588 0.32976 0.33396 0.33639 0.34230 0.35025 0.35719 0.35796 0.37161 0.37565 0.38189 0.38699 0.39378 0.39975 0.40423 0.41542 0.42671 0.43191 0.44046 0.44319 0.45298 0.45746 0.46328 0.47122 0.48187 0.48371 0.49033 0.50032 0.50285 0.50563 0.51512 0.52348 0.53288 0.53760 0.53981 0.54528 0.55071 0.55762 0.56336 0.57741 0.58505 0.58800 0.59989 0.60844 0.61666 0.61997 0.62292 0.62874 0.63339 0.64451 0.65314 0.66487 0.67169 0.67327 0.68194 0.68522 0.68864 0.69036 0.69652 0.69764 0.70438 0.70727 0.71015 0.72110 0.72314 0.72745 0.73307 0.73905 0.74372 0.75089 0.75972 0.76253 0.76621 0.76802 0.78485 0.78907 0.79756 0.80368 0.82420 0.82814 0.83625 0.84282 0.85065 0.86281 0.88847 0.89140 0.90398 0.91556 0.92417 0.93321 0.93829 0.94126 0.95403 0.96531 0.97371 0.98413 0.99541 1.01098 1.02217 1.02627 1.03894 1.05409 1.06290 1.06805 1.07329 1.07813 1.08804 1.10406 1.11643 1.11704 1.12745 1.14314 1.17392 1.18155 1.18524 1.20210 1.20408 1.22609 1.23207 1.23804 1.24347 1.26787 1.27123 1.29169 1.29950 1.31144 1.33085 1.35134 1.36491 1.37530 1.38402 1.40977 1.43521 1.44666 1.45937 1.47023 1.47561 1.48201 1.48835 1.50217 1.50543 1.51532 1.52138 1.52984 1.53791 1.54769 1.55176 1.55764 1.56510 1.57168 1.58035 1.58685 1.59801 1.60706 1.61685 1.62091 1.62996 1.63137 1.63767 1.65072 1.65831 1.66461 1.66983 1.67483 1.68878 1.69323 1.71105 1.71522 1.72448 1.72727 1.73198 1.73659 1.74528 1.75755 1.76387 1.78804 1.79177 1.79620 1.81152 1.82139 1.82664 1.83057 1.85389 1.86305 1.86627 1.87533 1.89069 1.90127 1.91098 1.91823 1.93911 1.95151 1.95380 1.96628 1.98202 1.99461 2.00701 2.03735 2.06428 2.07099 2.08051 2.08938 2.09831 2.10377 2.11884 2.13097 2.14285 2.15067 2.17427 2.18087 2.18448 2.18915 2.21126 2.22185 2.23949 2.25235 2.27623 2.28065 2.29131 2.32292 2.32382 2.32753 2.33612 2.35588 2.38457 2.39884 2.41476 2.42410 2.43858 2.44375 2.46723 2.48235 2.48957 2.49987 2.50524 2.50905 2.52457 2.53391 2.54527 2.55118 2.55826 2.56596 2.57521 2.58789 2.59923 2.61124 2.61649 2.62239 2.62786 2.63595 2.65213 2.65771 2.68195 2.69283 2.70246 2.71599 2.72044 2.73657 2.74379 2.75294 2.75562 2.77255 2.78554 2.78970 2.80197 2.81451 2.82655 2.84510 2.85883 2.86237 2.86895 2.87970 2.89855 2.90619 2.91603 2.92695 2.93304 2.93899 2.96758 2.98010 2.99360 3.00848 3.02848 3.04515 3.05738 3.07476 3.15477 3.17254 3.17891 3.21835 3.22465 3.23141 3.23587 3.29081 3.31547 3.33498 3.33937 3.39255 3.41337 3.43745 3.46427 3.51312 3.57709 3.60184 3.63573 3.68116 3.74200 3.76400 3.78740 3.80020 3.80593 3.80891 3.81580 3.83110 3.83515 3.85246 3.87436 3.89792 4.02161 4.05705 4.07682 4.09862 4.10327 4.11130 4.16833 4.20324 4.22139 4.32733 4.38218 4.85232 4.85912 4.99642 5.12539 5.14432 5.25616 5.42172 5.69355 5.79636 9.78155 23.61970 23.80707 23.84793 23.87277 23.90131 23.92164 23.94507 23.95674 23.96432 23.99682 24.00379 24.07064 24.08396 24.17625 25.89500 25.95280 26.59113 35.60254 49.93663 50.04133 215.77437 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.389636 -0.091677 -0.231603 0.324311 -0.837685 0.287862 0.250178 -0.187538 -0.210602 -0.140196 -0.278686 -0.175586 0.075810 0.102013 -0.665185 -0.579566 -0.790031 -0.289732 0.151874 0.121152 0.158929 0.164463 0.123305 0.122267 0.160476 0.166509 0.128489 0.143640 0.132721 0.177578 0.140469 0.148263 0.134157 0.211229 0.220002 0.149157 0.142247 0.151350 -0.00000 1.62525585e+00 7.90792676e-02 -1.72239944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1310 0.2010 -0.4378 4.1590 -127.7986 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471 -8.8608 3.9678 4.8930 -10.7637 -1.9476 -5.3471 34.9285 4.8834 11.4780 -8.3964 9.7324 -8.6784 2.2637 5.8250 5.6503 -5.6327 -2908.1992 -2242.6734 -1607.9147 -65.4056 -29.2887 -56.4010 -1.1773 -24.9327 -7.6095 -831.7661 -730.9947 -661.3433 10.9780 -17.6396 -6.0609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1211.2145741 8.472E-9 1.965E-5 6.042073,-7.8619178,1.8198448,0.710619,-3.8887212,6.9403231 C01 [X(C14H20Cl1N1O2)] -0.653144 -1.4358019 0.4350316 -0.000000605 0.000006633 -0.000007825 -0.000007652 -0.000082149 -0.000030023 0.000003745 -0.000018950 0.000001949 -0.000000483 0.000008166 -0.000037856 0.000000413 -0.000027748 -0.000010438 -0.000011178 0.000022165 0.000003222 0.000002449 -0.000003794 0.000014904 0.000019704 0.000011650 -0.000005446 -0.000009178 0.000035855 -0.000014175 -0.000026509 -0.000003232 0.000013267 0.000018663 -0.000000979 0.000007062 0.000014463 0.000002655 -0.000012707 -0.000057013 0.000060307 0.000097936 -0.000005902 0.000014572 -0.000003763 0.000020920 -0.000006689 0.000008270 -0.000007708 -0.000010067 0.000028917 -0.000001530 -0.000043576 -0.000003312 0.000046459 0.000055275 -0.000001052 -0.000005877 -0.000000346 0.000003606 0.000001608 -0.000009636 0.000001254 0.000005951 -0.000004021 -0.000005875 0.000002953 -0.000012469 0.000001773 0.000003712 -0.000005344 0.000002019 -0.000000457 -0.000001096 -0.000004456 0.000009941 -0.000006013 -0.000006364 0.000004913 -0.000011549 -0.000030381 0.000004145 0.000000305 0.000000194 -0.000007954 0.000000618 0.000001544 -0.000001831 0.000007004 -0.000003724 -0.000006368 0.000002826 -0.000001624 0.000006998 0.000007322 0.000000570 -0.000000905 -0.000004859 -0.000004821 -0.000001999 -0.000002984 -0.000011309 0.000007634 0.000008286 0.000013205 -0.000000936 0.000024003 -0.000000052 -0.000007016 -0.000009013 -0.000002753 -0.000006095 -0.000005385 -0.000003553 -0.000007474 0.000002259 0.000001817 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6594,3.0648,-2.3287;2.5615,-.3471,1.364;1.1458,2.5008,-.0511;.4443,.398,.4838;-.4449,-.7099,.235;-.079,-1.708,-.6865;-1.6708,-.7636,.9272;1.2285,-1.6847,-1.4479;-2.0941,.2979,1.9219;-.9662,-2.7676,-.8997;-2.5248,-1.8421,.6828;-2.1778,-2.839,-.2224;1.3505,.3147,1.6329;.4114,1.5578,-.2639;2.2433,-2.7092,-.9126;-2.0456,-.1915,3.3803;-.6413,1.5427,-1.3813;3.5183,.4289,.6439;1.0201,-1.897,-2.5023;1.6709,-.6891,-1.4093;-3.1189,.6051,1.6873;-1.4723,1.1887,1.8176;-.6996,-3.5408,-1.6127;-3.476,-1.8909,1.2028;.8562,-.2787,2.4;1.5269,1.3335,1.9895;-2.8555,-3.665,-.4067;3.1633,-2.6811,-1.5033;1.8395,-3.7239,-.9638;2.4923,-2.4855,.1257;-2.6937,-1.0596,3.5244;-2.3754,.5959,4.063;-1.0334,-.486,3.6681;-1.6357,1.3992,-.96;-.4472,.7233,-2.0721;3.7734,1.3443,1.1896;3.1503,.7113,-.3469;4.4051,-.196,.5394; Gaussian 16 GINC-BELVIS25 APULGAR Optimization alachlor CONF16 gas EM64L-G16RevC.01 108 C1[X(C14H20ClNO2)] 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6594,3.0648,-2.3287;2.5615,-.3471,1.364;1.1458,2.5008,-.0511;.4443,.398,.4838;-.4449,-.7099,.235;-.079,-1.708,-.6865;-1.6708,-.7636,.9272;1.2285,-1.6847,-1.4479;-2.0941,.2979,1.9219;-.9662,-2.7676,-.8997;-2.5248,-1.8421,.6828;-2.1778,-2.839,-.2224;1.3505,.3147,1.6329;.4114,1.5578,-.2639;2.2433,-2.7092,-.9126;-2.0456,-.1915,3.3803;-.6413,1.5427,-1.3813;3.5183,.4289,.6439;1.0201,-1.897,-2.5023;1.6709,-.6891,-1.4093;-3.1189,.6051,1.6873;-1.4723,1.1887,1.8176;-.6996,-3.5408,-1.6127;-3.476,-1.8909,1.2028;.8562,-.2787,2.4;1.5269,1.3335,1.9895;-2.8555,-3.665,-.4067;3.1633,-2.6811,-1.5033;1.8395,-3.7239,-.9638;2.4923,-2.4855,.1257;-2.6937,-1.0596,3.5244;-2.3754,.5959,4.063;-1.0334,-.486,3.6681;-1.6357,1.3992,-.96;-.4472,.7233,-2.0721;3.7734,1.3443,1.1896;3.1503,.7113,-.3469;4.4051,-.1961,.5394; Optimization alachlor CONF16 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/15_herbicides/alachlor/gas/CONF16/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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 17 13 18 14 5 13 14 6 7 8 10 9 11 15 19 20 16 21 22 12 23 12 24 27 25 26 17 28 29 30 31 32 33 34 35 36 37 38 1.793 1.406 1.4269 1.214 1.4422 1.4658 1.3803 1.4069 1.4089 1.5132 1.3983 1.5151 1.3972 1.5382 1.0955 1.0901 1.539 1.0952 1.0914 1.3899 1.085 1.3905 1.0851 1.0843 1.0885 1.0937 1.5353 1.0937 1.0933 1.0909 1.0929 1.0931 1.0928 1.0895 1.0891 1.0958 1.094 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 5 5 13 4 4 6 5 5 8 5 5 9 6 6 6 15 15 19 7 7 7 16 16 21 6 6 12 7 7 12 10 10 11 2 2 2 4 4 25 3 3 4 8 8 8 28 28 29 9 9 9 31 31 32 1 1 1 14 14 34 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 14 6 7 7 8 10 10 9 11 11 15 19 20 19 20 20 16 21 22 21 22 22 12 23 23 12 24 24 11 27 27 4 25 26 25 26 26 4 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 114.7127 118.2163 122.5028 119.1484 119.8495 118.7492 121.4012 122.9088 118.1946 118.8962 122.6126 118.3833 119.0041 112.6244 108.4716 110.3026 109.3507 109.1592 106.756 112.9878 108.4963 110.4816 108.7626 109.399 106.4866 121.1771 118.9617 119.8602 120.9772 119.1222 119.8975 119.866 120.0734 120.0578 114.1632 105.6216 111.2168 107.6149 107.6022 110.5665 122.9135 123.3649 113.7213 110.4801 110.9875 110.1972 108.0173 108.4726 108.6087 111.0289 110.6879 111.3749 108.1166 107.4872 108.0011 112.5288 107.8733 107.7735 110.2269 110.2969 107.9894 111.0423 111.8296 106.3852 108.2859 109.7098 109.5676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 18 13 13 13 13 13 14 14 5 5 5 14 14 14 5 5 13 13 4 4 7 7 4 4 6 6 5 5 5 10 10 10 5 5 8 8 5 5 5 11 11 11 5 5 9 9 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 23 23 7 7 24 24 3 3 3 4 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 18 18 18 5 5 5 5 13 13 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 17 17 4 25 26 36 37 38 6 7 6 7 2 25 26 2 25 26 3 17 3 17 8 10 8 10 9 11 9 11 15 19 20 15 19 20 12 23 12 23 16 21 22 16 21 22 12 24 12 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 10 27 10 27 1 34 35 1 34 35 77.2393 -164.7364 -44.747 58.8941 -62.1869 178.2195 -95.7874 84.3023 88.437 -91.4733 85.9254 -30.9537 -150.1243 -98.1537 144.9672 25.7966 179.1289 -0.6571 3.3912 -176.3949 0.1185 179.9047 -179.9736 -0.1874 0.097 -179.8357 -179.8119 0.2554 105.5035 -133.3192 -16.7247 -74.2813 46.896 163.4905 -0.0307 179.5976 179.7643 -0.6074 -108.0102 131.3034 14.9188 71.9221 -48.7643 -165.1489 -0.1073 -179.4586 179.9575 0.6063 178.4946 58.6989 -61.6518 57.82 -61.9756 177.6736 -58.6347 -178.4304 61.2189 -58.8559 -178.9403 60.8917 61.6788 -58.4057 -178.5736 177.6156 57.5311 -62.6368 0.1755 179.5631 -179.4496 -0.0619 -0.1043 -179.492 179.242 -0.1458 0.0613 -120.3993 120.4437 179.8463 59.3857 -59.7714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00211 0.00248 0.00284 0.00297 0.00421 0.00619 0.00907 0.01248 0.01508 0.01716 0.01740 0.01883 0.01948 0.02134 0.02434 0.02491 0.02680 0.02888 0.03174 0.04348 0.04376 0.04406 0.04524 0.04547 0.04597 0.04668 0.04752 0.04898 0.05695 0.06025 0.07172 0.07830 0.07893 0.08512 0.08592 0.09016 0.10040 0.11310 0.11672 0.11768 0.12099 0.12201 0.12320 0.12365 0.12392 0.13112 0.13426 0.14138 0.14194 0.15532 0.16140 0.16471 0.18184 0.18458 0.18699 0.18826 0.19011 0.19282 0.19507 0.19862 0.20157 0.20221 0.21255 0.21646 0.23954 0.24053 0.24498 0.25649 0.27388 0.28103 0.28371 0.29043 0.30361 0.30548 0.31594 0.32518 0.32593 0.32674 0.32959 0.33133 0.33281 0.33293 0.33443 0.33616 0.33948 0.33982 0.34026 0.34213 0.34342 0.34394 0.34567 0.34731 0.35028 0.35367 0.35623 0.35737 0.36902 0.38826 0.40021 0.44267 0.45939 0.46150 0.47626 0.48590 0.50806 0.60630 0.82567 Angle between quadratic step and forces= 74.56 degrees. 1 2 3 0.00130857 0.00000105 0.00000000 0.00000055 0.00000002 0.00000002 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 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 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 3.38834 2.65691 2.69652 2.29407 2.72531 2.77000 2.60845 2.65860 2.66247 2.85959 2.64247 2.86315 2.64025 2.90679 2.07027 2.06003 2.90830 2.06971 2.06236 2.62650 2.05041 2.62774 2.05057 2.04900 2.05700 2.06680 2.90121 2.06671 2.06609 2.06145 2.06524 2.06566 2.06506 2.05880 2.05815 2.07074 2.06736 2.05963 2.00211 2.06326 2.13808 2.07953 2.09177 2.07256 2.11885 2.14516 2.06289 2.07513 2.13999 2.06618 2.07701 1.96567 1.89319 1.92514 1.90853 1.90519 1.86324 1.97201 1.89362 1.92827 1.89827 1.90937 1.85854 2.11494 2.07627 2.09195 2.11145 2.07907 2.09261 2.09206 2.09568 2.09540 1.99252 1.84345 1.94110 1.87823 1.87801 1.92975 2.14524 2.15312 1.98481 1.92824 1.93710 1.92330 1.88526 1.89320 1.89558 1.93782 1.93187 1.94386 1.88699 1.87601 1.88498 1.96400 1.88274 1.88100 1.92382 1.92504 1.88477 1.93805 1.95180 1.85677 1.88994 1.91480 1.91232 1.34808 -2.87519 -0.78098 1.02790 -1.08537 3.11052 -1.67181 1.47135 1.54352 -1.59651 1.49968 -0.54024 -2.62016 -1.71310 2.53016 0.45024 3.12639 -0.01147 0.05919 -3.07867 0.00207 3.13993 -3.14113 -0.00327 0.00169 -3.13873 -3.13831 0.00446 1.84138 -2.32686 -0.29190 -1.29645 0.81849 2.85345 -0.00054 3.13457 3.13748 -0.01060 -1.88513 2.29168 0.26038 1.25528 -0.85110 -2.88239 -0.00187 -3.13214 3.14085 0.01058 3.11532 1.02449 -1.07603 1.00915 -1.08168 3.10099 -1.02337 -3.11420 1.06847 -1.02723 -3.12310 1.06276 1.07650 -1.01937 -3.11670 3.09998 1.00411 -1.09322 0.00306 3.13397 -3.13199 -0.00108 -0.00182 -3.13273 3.12836 -0.00254 0.00107 -2.10136 2.10214 3.13891 1.03648 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2.964897 5.029849 4.179857 4.826179 5.515931 1.093326 6.814874 5.836518 4.759059 2.525051 3.071948 7.096026 6.545002 2.627024 6.025618 4.914315 5.864859 4.728289 1.769499 0.000000 6.838394 2.472087 5.167968 3.554924 3.433907 2.806404 4.575926 2.171346 5.657695 3.618353 5.088781 4.696360 3.378868 4.564042 1.090875 6.037202 5.321334 3.132931 3.069186 2.501617 6.593647 5.663952 3.784624 6.093783 3.566375 4.357843 5.502157 1.772603 1.773851 0.000000 7.443648 5.726480 6.340499 4.606096 3.999956 4.998885 2.806993 6.363814 2.184037 5.047193 2.952128 4.179767 4.671441 5.553655 6.839769 1.092879 5.920257 7.007292 7.128380 6.597643 2.515247 3.075624 6.043383 2.587016 3.804780 5.088857 4.718896 7.887438 6.913159 6.362331 0.000000 7.063582 5.704977 5.740449 4.560668 4.481703 5.756686 3.489707 6.968429 2.179916 6.158543 4.170336 5.495635 4.457212 5.235730 7.550673 1.093100 5.791668 6.815684 7.800406 6.926052 2.489340 2.491696 7.220412 3.946686 3.738183 4.480086 6.193930 8.508784 7.854552 6.977965 1.769800 0.000000 6.979246 4.272202 5.244247 3.619975 3.490360 4.622433 2.827699 5.720698 2.188297 5.106381 3.602061 4.688469 3.235161 4.660972 6.054935 1.092784 5.455745 5.540847 6.654387 5.756287 3.076218 2.534015 6.109813 3.743993 2.285147 3.561376 5.479995 7.012427 6.339668 5.383065 1.762472 1.768430 0.000000 2.366641 5.105609 3.126691 2.722756 2.700806 3.486067 2.870619 4.236951 3.119077 4.220642 3.741028 4.335875 4.100860 2.168069 5.650466 4.640714 1.089472 5.484315 4.505157 3.936582 3.136712 2.790415 5.070099 4.346113 4.507191 4.325109 5.238347 6.322504 6.190525 5.771495 5.222501 5.140332 5.033481 0.000000 2.365034 4.690925 3.127459 2.726421 2.716037 2.822556 3.564286 2.999331 4.341179 3.718954 4.299740 4.371116 4.138336 2.168696 4.512813 5.755012 1.089127 4.815405 3.033823 2.630714 4.613617 4.049370 4.296271 5.170370 4.764707 4.556997 5.275564 4.994905 5.122011 4.875207 6.288575 6.432227 5.895405 1.762406 0.000000 5.915115 2.088007 3.127559 3.532270 4.787983 5.260950 5.843982 4.754711 6.004967 6.613407 7.076537 7.410141 2.669631 3.668962 4.815666 6.404618 5.112562 1.095789 5.631742 3.912713 6.949729 5.285464 7.191961 7.938534 3.550928 2.384697 8.460746 4.881307 5.836364 4.176192 7.283806 6.828190 5.709514 5.820883 5.370064 0.000000 4.896958 2.096174 2.703330 2.847964 3.909390 4.049274 5.200174 3.262787 5.729093 5.417920 6.307661 6.403755 2.704819 2.867916 3.583562 6.457889 4.017084 1.093997 3.998294 2.297423 6.591834 5.126521 5.873978 7.285609 3.713227 2.912285 7.431366 3.584035 4.665751 3.297859 7.230155 7.070598 5.920889 4.873890 3.989739 1.774780 0.000000 6.671469 2.025218 4.271421 4.005537 4.886604 4.888400 6.114707 4.031901 6.662998 6.126622 7.124163 7.134427 3.284350 4.435187 3.619038 7.048576 5.672580 1.089911 4.858358 3.393585 7.653131 6.172105 6.471220 8.088520 4.007846 3.567366 8.102210 3.448216 4.613861 3.011952 7.749130 7.682285 6.280926 6.425307 5.586587 1.787243 1.784215 0.000000 C14H20ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1779,-1.9628,-1.3844;-.3549,2.3234,1.6668;-2.6355,-.2019,.9327;-.4007,.1432,.6385;.801,-.1109,-.1173;1.1336,.7189,-1.2036;1.6186,-1.1963,.2546;.2811,1.8935,-1.6322;1.2848,-2.1096,1.4165;2.3076,.4423,-1.9111;2.7828,-1.4334,-.4806;3.1283,-.6215,-1.5554;-.2919,.9333,1.8683;-1.6225,-.3983,.2932;.8975,3.2467,-1.2388;2.2064,-1.8987,2.6309;-1.5763,-1.2727,-.9679;-1.6671,2.8337,1.4348;.1569,1.8536,-2.7199;-.7161,1.8151,-1.1989;1.3774,-3.1478,1.0801;.2459,-1.9745,1.7221;2.5727,1.0704,-2.7552;3.4168,-2.2715,-.2101;.6909,.7434,2.296;-1.0788,.596,2.5489;4.031,-.824,-2.1208;.2678,4.07,-1.5878;1.8897,3.3687,-1.6816;.9893,3.3177,-.1541;3.2523,-2.0692,2.3637;1.9452,-2.5877,3.4382;2.1283,-.8797,3.0179;-.8819,-2.1004,-.8271;-1.2342,-.688,-1.8207;-2.332,2.6064,2.2756;-2.1101,2.4183,.5248;-1.563,3.9136,1.3301; 0.3826854 0.3154021 0.2738615 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= 524 RedAO= T EigKep= 1.06D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 3.03D-07 NBFU= 522 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= 540 540 540 540 540 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1211.21457414299 -1211.21457414 1 1.206842119521e+03 -5.928842685717e+03 1.967203819095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774271211 LenY= 3773976905 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 860000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.02% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.24D-14 1.00D-09 XBig12= 1.87D+02 5.26D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.24D-14 1.00D-09 XBig12= 3.96D+01 1.00D+00. 114 vectors produced by pass 2 Test12= 3.24D-14 1.00D-09 XBig12= 3.52D-01 4.92D-02. 114 vectors produced by pass 3 Test12= 3.24D-14 1.00D-09 XBig12= 1.23D-03 4.03D-03. 114 vectors produced by pass 4 Test12= 3.24D-14 1.00D-09 XBig12= 4.00D-06 1.82D-04. 95 vectors produced by pass 5 Test12= 3.24D-14 1.00D-09 XBig12= 6.59D-09 6.63D-06. 24 vectors produced by pass 6 Test12= 3.24D-14 1.00D-09 XBig12= 6.57D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 3.24D-14 1.00D-09 XBig12= 7.00D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 692 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.142 -10.362 189.626 -10.995 -12.491 177.759 305.352 -15.528 269.361 -23.785 -22.943 263.877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72683.300S Tue Nov 8 15:30:14 2022 -101.54172 -19.13942 -19.10742 -14.35953 -10.29480 -10.26287 -10.24498 -10.22891 -10.21502 -10.20267 -10.20107 -10.19172 -10.19034 -10.18822 -10.18727 -10.18353 -10.17720 -10.16352 -9.45599 -7.22099 -7.21052 -7.21043 -1.06927 -1.04981 -0.95844 -0.87445 -0.85983 -0.81839 -0.78792 -0.75656 -0.74668 -0.73281 -0.70784 -0.65913 -0.65342 -0.64632 -0.62363 -0.58235 -0.56867 -0.53873 -0.52337 -0.51364 -0.49600 -0.48935 -0.48139 -0.48132 -0.45972 -0.45595 -0.44790 -0.44429 -0.43395 -0.42393 -0.41796 -0.41423 -0.40628 -0.39950 -0.39722 -0.39147 -0.38383 -0.37223 -0.36052 -0.35867 -0.35032 -0.34636 -0.33704 -0.30382 -0.30266 -0.29390 -0.28569 -0.27420 -0.26015 -0.25979 -0.03541 -0.03344 -0.00858 -0.00627 0.00401 0.00434 0.00794 0.01228 0.02218 0.02505 0.02622 0.02848 0.04285 0.04547 0.05100 0.05216 0.05671 0.06323 0.06590 0.06723 0.07268 0.07627 0.07797 0.08201 0.08994 0.09430 0.09937 0.09984 0.10281 0.10682 0.10797 0.10915 0.11282 0.11942 0.12399 0.12992 0.13426 0.13917 0.14051 0.14352 0.14699 0.15009 0.15248 0.15637 0.16169 0.16382 0.16768 0.17186 0.17477 0.17859 0.18272 0.18443 0.18722 0.19289 0.19448 0.19735 0.20135 0.20320 0.20778 0.21083 0.21351 0.21579 0.22168 0.22214 0.22422 0.22639 0.22935 0.23024 0.23341 0.23701 0.23728 0.24226 0.24916 0.24947 0.26008 0.26338 0.26664 0.26943 0.27282 0.27691 0.28160 0.28329 0.28702 0.28845 0.29333 0.29799 0.30531 0.30956 0.31568 0.32126 0.32588 0.32976 0.33396 0.33639 0.34230 0.35025 0.35719 0.35796 0.37161 0.37565 0.38189 0.38699 0.39378 0.39975 0.40423 0.41542 0.42671 0.43191 0.44046 0.44319 0.45298 0.45746 0.46328 0.47122 0.48187 0.48371 0.49033 0.50032 0.50285 0.50563 0.51512 0.52348 0.53288 0.53760 0.53981 0.54528 0.55071 0.55762 0.56336 0.57741 0.58505 0.58800 0.59989 0.60844 0.61666 0.61997 0.62292 0.62874 0.63339 0.64451 0.65314 0.66487 0.67169 0.67327 0.68194 0.68522 0.68864 0.69036 0.69652 0.69764 0.70438 0.70727 0.71015 0.72110 0.72314 0.72745 0.73307 0.73905 0.74372 0.75089 0.75972 0.76253 0.76621 0.76802 0.78485 0.78907 0.79756 0.80368 0.82420 0.82814 0.83625 0.84282 0.85065 0.86281 0.88847 0.89140 0.90398 0.91556 0.92417 0.93321 0.93829 0.94126 0.95403 0.96531 0.97371 0.98413 0.99541 1.01098 1.02217 1.02627 1.03894 1.05409 1.06290 1.06805 1.07329 1.07813 1.08804 1.10406 1.11643 1.11704 1.12745 1.14314 1.17392 1.18155 1.18524 1.20210 1.20408 1.22609 1.23207 1.23804 1.24347 1.26787 1.27123 1.29169 1.29950 1.31144 1.33085 1.35134 1.36491 1.37530 1.38402 1.40977 1.43521 1.44666 1.45937 1.47023 1.47561 1.48201 1.48835 1.50217 1.50543 1.51532 1.52138 1.52984 1.53791 1.54769 1.55176 1.55764 1.56510 1.57168 1.58035 1.58685 1.59801 1.60706 1.61685 1.62091 1.62996 1.63137 1.63767 1.65072 1.65831 1.66461 1.66983 1.67483 1.68878 1.69323 1.71105 1.71522 1.72448 1.72727 1.73198 1.73659 1.74528 1.75755 1.76387 1.78804 1.79177 1.79620 1.81152 1.82139 1.82664 1.83057 1.85389 1.86305 1.86627 1.87533 1.89069 1.90127 1.91098 1.91823 1.93911 1.95151 1.95380 1.96628 1.98202 1.99461 2.00701 2.03735 2.06428 2.07099 2.08051 2.08938 2.09831 2.10377 2.11884 2.13097 2.14285 2.15067 2.17427 2.18087 2.18448 2.18915 2.21126 2.22185 2.23949 2.25235 2.27623 2.28065 2.29131 2.32292 2.32382 2.32753 2.33612 2.35588 2.38457 2.39884 2.41476 2.42410 2.43858 2.44375 2.46723 2.48235 2.48957 2.49987 2.50524 2.50905 2.52457 2.53391 2.54527 2.55118 2.55826 2.56596 2.57521 2.58789 2.59923 2.61124 2.61649 2.62239 2.62786 2.63595 2.65213 2.65771 2.68195 2.69283 2.70246 2.71599 2.72044 2.73657 2.74379 2.75294 2.75562 2.77255 2.78554 2.78970 2.80197 2.81451 2.82655 2.84510 2.85883 2.86237 2.86895 2.87970 2.89855 2.90619 2.91603 2.92695 2.93304 2.93899 2.96758 2.98010 2.99360 3.00848 3.02848 3.04514 3.05738 3.07476 3.15477 3.17254 3.17891 3.21835 3.22465 3.23141 3.23587 3.29081 3.31547 3.33498 3.33937 3.39255 3.41337 3.43745 3.46427 3.51312 3.57709 3.60184 3.63573 3.68116 3.74200 3.76400 3.78740 3.80020 3.80593 3.80891 3.81580 3.83110 3.83515 3.85246 3.87436 3.89792 4.02161 4.05705 4.07682 4.09862 4.10327 4.11130 4.16833 4.20324 4.22139 4.32733 4.38218 4.85232 4.85912 4.99642 5.12539 5.14432 5.25616 5.42172 5.69355 5.79636 9.78155 23.61970 23.80707 23.84793 23.87277 23.90131 23.92164 23.94507 23.95674 23.96432 23.99682 24.00379 24.07064 24.08396 24.17625 25.89500 25.95280 26.59113 35.60254 49.93663 50.04133 215.77437 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.389636 -0.091677 -0.231603 0.324311 -0.837685 0.287861 0.250179 -0.187538 -0.210602 -0.140197 -0.278686 -0.175585 0.075810 0.102013 -0.665185 -0.579566 -0.790032 -0.289732 0.151874 0.121152 0.158929 0.164463 0.123305 0.122267 0.160476 0.166509 0.128489 0.143640 0.132721 0.177578 0.140469 0.148262 0.134157 0.211229 0.220002 0.149157 0.142247 0.151350 -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 Cl O O N C C C C C C C C C C C C C C 0.389636 -0.091677 -0.231603 0.324311 -0.837685 0.287861 0.250179 0.085488 0.112790 -0.016892 -0.156418 -0.047097 0.402795 0.102013 -0.211246 -0.156678 -0.358801 0.153023 -0.00000 1.62525482e+00 7.90784218e-02 -1.72239409e-01 2.05142161e+02 -1.03621853e+01 1.89625632e+02 -1.09951999e+01 -1.24907671e+01 1.77758765e+02 -6.5747 -3.9458 -0.0015 -0.0012 0.0006 1.6017 33.7521 42.3235 53.3581 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7493 42.3206 53.3556 71.1370 81.8043 87.2233 88.0228 97.6222 106.0189 144.4491 149.3399 186.7598 201.2442 207.7841 225.9355 238.2619 255.2015 306.5359 316.6585 338.5385 365.6422 394.5479 416.8681 454.1654 489.0306 531.6257 542.1919 579.0915 589.8298 641.1327 651.3741 697.5901 778.8689 781.2747 796.2401 804.4744 806.0344 826.4126 880.1055 911.4086 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Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H20ClNO2)] 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 0 249.60829999999987 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/alachlor #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 alachlor CONF16 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 542 A 524 A 524 825 542 72 72 1543.6287471703 38 38 38 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 -0.0465742120 0.000000 5.970881 0.000000 2.960415 3.480996 0.000000 4.029962 2.410937 2.280368 0.000000 4.568059 3.231814 3.594495 1.442169 0.000000 5.080702 3.609611 4.429199 2.465534 1.406873 0.000000 5.126500 4.275187 4.421159 2.453465 1.408918 2.455580 0.000000 5.186274 3.387150 4.413131 2.946884 2.565630 1.513229 3.859481 0.000000 5.270914 4.733133 4.386636 2.919170 2.565462 3.858573 1.515112 5.130927 0.000000 6.012768 4.840299 5.739039 3.731587 2.406988 1.398336 2.801790 2.508030 4.316403 0.000000 6.052043 5.345067 5.733436 3.724625 2.410105 2.806251 1.397159 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3.567366 8.102210 3.448216 4.613861 3.011952 7.749130 7.682285 6.280926 6.425307 5.586587 1.787243 1.784215 0.000000 C14H20ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1779,-1.9628,-1.3844;-.3549,2.3234,1.6668;-2.6355,-.2019,.9327;-.4007,.1432,.6385;.801,-.1109,-.1173;1.1336,.7189,-1.2036;1.6186,-1.1963,.2546;.2811,1.8935,-1.6322;1.2848,-2.1096,1.4165;2.3076,.4423,-1.9111;2.7828,-1.4334,-.4806;3.1283,-.6215,-1.5554;-.2919,.9333,1.8683;-1.6225,-.3983,.2932;.8975,3.2467,-1.2388;2.2064,-1.8987,2.6309;-1.5763,-1.2727,-.9679;-1.6671,2.8337,1.4348;.1569,1.8536,-2.7199;-.7161,1.8151,-1.1989;1.3774,-3.1478,1.0801;.2459,-1.9745,1.7221;2.5727,1.0704,-2.7552;3.4168,-2.2715,-.2101;.6909,.7434,2.296;-1.0788,.596,2.5489;4.031,-.824,-2.1208;.2678,4.07,-1.5878;1.8897,3.3687,-1.6816;.9893,3.3177,-.1541;3.2523,-2.0692,2.3637;1.9452,-2.5877,3.4382;2.1283,-.8797,3.0179;-.8819,-2.1004,-.8271;-1.2342,-.688,-1.8207;-2.332,2.6064,2.2756;-2.1101,2.4183,.5248;-1.563,3.9136,1.3301; 0.3826854 0.3154021 0.2738615 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= 524 RedAO= T EigKep= 1.06D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 3.03D-07 NBFU= 522 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= 540 540 540 540 540 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1211.21457414311 -1211.21457414 1 1.206842119853e+03 -5.928842686424e+03 1.967203819469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774271211 LenY= 3773976905 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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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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.389636 -0.091676 -0.231603 0.324311 -0.837685 0.287862 0.250178 -0.187538 -0.210602 -0.140196 -0.278686 -0.175586 0.075810 0.102013 -0.665185 -0.579566 -0.790031 -0.289732 0.151874 0.121152 0.158929 0.164463 0.123305 0.122267 0.160476 0.166509 0.128489 0.143640 0.132721 0.177578 0.140469 0.148263 0.134157 0.211229 0.220002 0.149157 0.142247 0.151350 -0.00000 4.1310 0.2010 -0.4378 4.1590 -127.7986 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471 -8.8608 3.9678 4.8930 -10.7637 -1.9476 -5.3471 34.9285 4.8834 11.4780 -8.3964 9.7324 -8.6784 2.2637 5.8250 5.6503 -5.6327 -2908.1993 -2242.6734 -1607.9147 -65.4056 -29.2887 -56.4009 -1.1773 -24.9327 -7.6095 -831.7661 -730.9947 -661.3433 10.9780 -17.6396 -6.0609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-11-08T00:00:00.000 0 Wavefunction alachlor CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1211.2145741 RMSD=7.285e-09 Dipole=-0.6531432,-1.4358027,0.435031 Quadrupole=6.0420692,-7.8619174,1.8198483,0.7106153,-3.8887185,6.940325 PG=C01 [X(C14H20Cl1N1O2)] 0 -0.6593620057 3.0648207903 -2.3287364127 0 2.5615242898 -0.3470842179 1.363988666 0 1.1457583439 2.5007850445 -0.0511364041 0 0.4442535027 0.3979867385 0.4838468382 0 -0.4448599417 -0.7098938021 0.234988255 0 -0.0790237203 -1.7080119287 -0.6865406186 0 -1.6708421812 -0.7636141442 0.9271810725 0 1.2285081587 -1.6846551148 -1.4479064793 0 -2.0941410766 0.297917367 1.921933332 0 -0.9662465351 -2.7676008526 -0.8997307658 0 -2.5248060067 -1.8420844912 0.6828451613 0 -2.1778032493 -2.8389650325 -0.22237599 0 1.3505384738 0.3147101256 1.6329065498 0 0.4114105861 1.5578063249 -0.2638535725 0 2.2433351107 -2.7091765393 -0.9125960476 0 -2.0456398637 -0.1914668548 3.380251151 0 -0.6412692688 1.5426664522 -1.3812777059 0 3.5182998092 0.4289072485 0.6438678872 0 1.0200680691 -1.8970080119 -2.5022640073 0 1.670940985 -0.6890985074 -1.4093290507 0 -3.1189210121 0.6050591503 1.6873126788 0 -1.4722740515 1.1886773531 1.8176297098 0 -0.6995597655 -3.54082518 -1.612673561 0 -3.4759938426 -1.8908531898 1.2027859117 0 0.8562482816 -0.2787282927 2.3999645919 0 1.5269401973 1.3334817135 1.9895292841 0 -2.8555248891 -3.6650320391 -0.4067167403 0 3.1633042425 -2.6810690444 -1.5033145928 0 1.839467825 -3.7238856254 -0.9637630267 0 2.4922870723 -2.4855456133 0.125681358 0 -2.6937370174 -1.0595617066 3.5243548944 0 -2.375361984 0.5959444211 4.062991158 0 -1.0334176707 -0.485984057 3.6680742902 0 -1.635708524 1.399173065 -0.9600310192 0 -0.4471675435 0.7233474779 -2.0721027392 0 3.7734359926 1.3442536676 1.1895784536 0 3.1502795643 0.7112600145 -0.3469236921 0 4.4051068969 -0.1960497559 0.5394285769 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H20ClNO2)] 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6594,3.0648,-2.3287;2.5615,-.3471,1.364;1.1458,2.5008,-.0511;.4443,.398,.4838;-.4449,-.7099,.235;-.079,-1.708,-.6865;-1.6708,-.7636,.9272;1.2285,-1.6847,-1.4479;-2.0941,.2979,1.9219;-.9662,-2.7676,-.8997;-2.5248,-1.8421,.6828;-2.1778,-2.839,-.2224;1.3505,.3147,1.6329;.4114,1.5578,-.2639;2.2433,-2.7092,-.9126;-2.0456,-.1915,3.3803;-.6413,1.5427,-1.3813;3.5183,.4289,.6439;1.0201,-1.897,-2.5023;1.6709,-.6891,-1.4093;-3.1189,.6051,1.6873;-1.4723,1.1887,1.8176;-.6996,-3.5408,-1.6127;-3.476,-1.8909,1.2028;.8562,-.2787,2.4;1.5269,1.3335,1.9895;-2.8555,-3.665,-.4067;3.1633,-2.6811,-1.5033;1.8395,-3.7239,-.9638;2.4923,-2.4855,.1257;-2.6937,-1.0596,3.5244;-2.3754,.5959,4.063;-1.0334,-.486,3.6681;-1.6357,1.3992,-.96;-.4472,.7233,-2.0721;3.7734,1.3443,1.1896;3.1503,.7113,-.3469;4.4051,-.1961,.5394; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/alachlor #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 alachlor CONF16 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 542 A 524 A 524 825 542 72 72 1543.6287471703 38 38 38 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 -0.0465742120 0.000000 5.970881 0.000000 2.960415 3.480996 0.000000 4.029962 2.410937 2.280368 0.000000 4.568059 3.231814 3.594495 1.442169 0.000000 5.080702 3.609611 4.429199 2.465534 1.406873 0.000000 5.126500 4.275187 4.421159 2.453465 1.408918 2.455580 0.000000 5.186274 3.387150 4.413131 2.946884 2.565630 1.513229 3.859481 0.000000 5.270914 4.733133 4.386636 2.919170 2.565462 3.858573 1.515112 5.130927 0.000000 6.012768 4.840299 5.739039 3.731587 2.406988 1.398336 2.801790 2.508030 4.316403 0.000000 6.052043 5.345067 5.733436 3.724625 2.410105 2.806251 1.397159 4.318826 2.510064 2.406291 0.000000 6.449582 5.584554 6.291925 4.225138 2.783023 2.428864 2.426020 3.799647 3.800670 1.389882 1.390542 0.000000 5.224694 1.405978 2.767103 1.465819 2.495485 3.393359 3.284749 3.674746 3.456825 4.613284 4.535711 5.083005 0.000000 2.771532 3.301737 1.213970 1.380332 2.474774 3.329378 3.338163 3.547279 3.555668 4.583822 4.590955 5.102680 2.454577 0.000000 6.615901 3.295992 5.393560 3.852429 3.541253 2.539051 4.742444 1.538205 5.990899 3.210139 5.102201 4.476574 4.052229 4.688705 0.000000 6.716972 5.031450 5.404411 3.864736 3.567063 4.765111 2.546641 6.021691 1.539006 5.110754 3.198459 4.472766 3.852721 4.730386 6.569833 0.000000 1.793031 4.622286 2.425023 2.442814 2.779374 3.371304 3.421686 3.730430 3.817256 4.349242 4.389175 4.785675 3.815820 1.535253 5.159338 5.258482 0.000000 5.765178 1.426939 3.225626 3.078364 4.143753 4.390575 5.331939 3.753107 5.757613 5.719398 6.455854 6.623817 2.385462 3.427992 3.727692 6.231379 4.758539 0.000000 5.241216 4.441426 5.036309 3.809911 3.323824 2.130862 4.504073 1.095541 5.838623 2.696570 4.765928 4.038756 4.701121 4.161332 2.164034 6.849191 3.980956 4.642110 0.000000 4.513040 2.932815 3.506545 2.504123 2.679706 2.150113 4.078277 1.090123 5.123217 3.396266 4.828132 4.565481 3.219548 2.819062 2.157567 6.082819 3.213702 2.979646 1.754191 0.000000 5.313051 5.768758 4.980308 3.766619 3.314959 4.497383 2.132604 5.828596 1.095243 4.764623 2.711169 4.048940 4.479211 4.144637 6.818906 2.156948 4.053901 6.721050 6.398760 5.848659 0.000000 4.623104 4.340033 3.473904 2.465207 2.676734 4.074656 2.154941 5.119960 1.091353 4.826204 3.403098 4.569606 2.960779 2.831448 6.037644 2.162252 3.323986 5.182740 5.864700 4.880482 1.751867 0.000000 6.644465 5.449327 6.507277 4.606294 3.390118 2.145225 3.886792 2.681410 5.401319 1.085028 3.389196 2.147263 5.440758 5.389769 3.137256 6.161122 5.089089 6.216196 2.539808 3.713889 5.825082 5.893408 0.000000 6.705503 6.233846 6.497646 4.596085 3.393976 3.891323 2.145973 5.403797 2.686523 3.389409 1.085115 2.148325 5.323995 5.399648 6.152659 3.110495 5.148020 7.390116 5.825977 5.895617 2.567459 3.725109 4.284601 0.000000 5.986402 1.996468 3.717177 2.073449 2.562403 3.527620 2.964859 4.113553 3.043983 4.517075 4.101720 4.757830 1.088517 3.265986 4.336375 3.064234 4.456213 3.266671 5.165028 3.916995 4.134117 2.813256 5.400285 4.774987 0.000000 5.140513 2.070258 2.381641 2.077123 3.337933 4.357884 3.968905 4.584122 3.766854 5.602025 5.311148 6.002246 1.093706 2.524374 5.027787 4.125882 4.013381 2.567990 5.556005 3.957753 4.712320 3.007624 6.456937 6.003720 1.793741 0.000000 7.335408 6.594588 7.358940 5.309403 3.867290 3.408400 3.406021 4.656747 4.659108 2.148911 2.149339 1.084285 6.139168 6.162087 5.212288 5.202182 5.742196 7.647856 4.747362 5.509111 4.763194 5.515396 2.473448 2.474508 5.755152 7.066338 0.000000 6.950493 3.745805 5.747254 4.563182 4.463864 3.482334 5.740463 2.177004 6.946036 4.174325 6.151243 5.494831 4.700712 5.203580 1.093655 7.561774 5.685914 3.795835 2.491207 2.490769 7.774644 6.891458 3.958896 7.213023 5.131212 5.567249 6.196532 0.000000 7.361646 4.164442 6.329348 4.586069 3.967279 2.796642 4.966000 2.183146 6.322612 2.964897 5.029849 4.179857 4.826179 5.515931 1.093326 6.814874 5.836518 4.759059 2.525051 3.071948 7.096026 6.545002 2.627024 6.025618 4.914315 5.864859 4.728289 1.769499 0.000000 6.838394 2.472087 5.167968 3.554924 3.433907 2.806404 4.575926 2.171346 5.657695 3.618353 5.088781 4.696360 3.378868 4.564042 1.090875 6.037202 5.321334 3.132931 3.069186 2.501617 6.593647 5.663952 3.784624 6.093783 3.566375 4.357843 5.502157 1.772603 1.773851 0.000000 7.443648 5.726480 6.340499 4.606096 3.999956 4.998885 2.806993 6.363814 2.184037 5.047193 2.952128 4.179767 4.671441 5.553655 6.839769 1.092879 5.920257 7.007292 7.128380 6.597643 2.515247 3.075624 6.043383 2.587016 3.804780 5.088857 4.718896 7.887438 6.913159 6.362331 0.000000 7.063582 5.704977 5.740449 4.560668 4.481703 5.756686 3.489707 6.968429 2.179916 6.158543 4.170336 5.495635 4.457212 5.235730 7.550673 1.093100 5.791668 6.815684 7.800406 6.926052 2.489340 2.491696 7.220412 3.946686 3.738183 4.480086 6.193930 8.508784 7.854552 6.977965 1.769800 0.000000 6.979246 4.272202 5.244247 3.619975 3.490360 4.622433 2.827699 5.720698 2.188297 5.106381 3.602061 4.688469 3.235161 4.660972 6.054935 1.092784 5.455745 5.540847 6.654387 5.756287 3.076218 2.534015 6.109813 3.743993 2.285147 3.561376 5.479995 7.012427 6.339668 5.383065 1.762472 1.768430 0.000000 2.366641 5.105609 3.126691 2.722756 2.700806 3.486067 2.870619 4.236951 3.119077 4.220642 3.741028 4.335875 4.100860 2.168069 5.650466 4.640714 1.089472 5.484315 4.505157 3.936582 3.136712 2.790415 5.070099 4.346113 4.507191 4.325109 5.238347 6.322504 6.190525 5.771495 5.222501 5.140332 5.033481 0.000000 2.365034 4.690925 3.127459 2.726421 2.716037 2.822556 3.564286 2.999331 4.341179 3.718954 4.299740 4.371116 4.138336 2.168696 4.512813 5.755012 1.089127 4.815405 3.033823 2.630714 4.613617 4.049370 4.296271 5.170370 4.764707 4.556997 5.275564 4.994905 5.122011 4.875207 6.288575 6.432227 5.895405 1.762406 0.000000 5.915115 2.088007 3.127559 3.532270 4.787983 5.260950 5.843982 4.754711 6.004967 6.613407 7.076537 7.410141 2.669631 3.668962 4.815666 6.404618 5.112562 1.095789 5.631742 3.912713 6.949729 5.285464 7.191961 7.938534 3.550928 2.384697 8.460746 4.881307 5.836364 4.176192 7.283806 6.828190 5.709514 5.820883 5.370064 0.000000 4.896958 2.096174 2.703330 2.847964 3.909390 4.049274 5.200174 3.262787 5.729093 5.417920 6.307661 6.403755 2.704819 2.867916 3.583562 6.457889 4.017084 1.093997 3.998294 2.297423 6.591834 5.126521 5.873978 7.285609 3.713227 2.912285 7.431366 3.584035 4.665751 3.297859 7.230155 7.070598 5.920889 4.873890 3.989739 1.774780 0.000000 6.671469 2.025218 4.271421 4.005537 4.886604 4.888400 6.114707 4.031901 6.662998 6.126622 7.124163 7.134427 3.284350 4.435187 3.619038 7.048576 5.672580 1.089911 4.858358 3.393585 7.653131 6.172105 6.471220 8.088520 4.007846 3.567366 8.102210 3.448216 4.613861 3.011952 7.749130 7.682285 6.280926 6.425307 5.586587 1.787243 1.784215 0.000000 C14H20ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1779,-1.9628,-1.3844;-.3549,2.3234,1.6668;-2.6355,-.2019,.9327;-.4007,.1432,.6385;.801,-.1109,-.1173;1.1336,.7189,-1.2036;1.6186,-1.1963,.2546;.2811,1.8935,-1.6322;1.2848,-2.1096,1.4165;2.3076,.4423,-1.9111;2.7828,-1.4334,-.4806;3.1283,-.6215,-1.5554;-.2919,.9333,1.8683;-1.6225,-.3983,.2932;.8975,3.2467,-1.2388;2.2064,-1.8987,2.6309;-1.5763,-1.2727,-.9679;-1.6671,2.8337,1.4348;.1569,1.8536,-2.7199;-.7161,1.8151,-1.1989;1.3774,-3.1478,1.0801;.2459,-1.9745,1.7221;2.5727,1.0704,-2.7552;3.4168,-2.2715,-.2101;.6909,.7434,2.296;-1.0788,.596,2.5489;4.031,-.824,-2.1208;.2678,4.07,-1.5878;1.8897,3.3687,-1.6816;.9893,3.3177,-.1541;3.2523,-2.0692,2.3637;1.9452,-2.5877,3.4382;2.1283,-.8797,3.0179;-.8819,-2.1004,-.8271;-1.2342,-.688,-1.8207;-2.332,2.6064,2.2756;-2.1101,2.4183,.5248;-1.563,3.9136,1.3301; 0.3826854 0.3154021 0.2738615 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= 524 RedAO= T EigKep= 1.06D-06 NBF= 524 NBsUse= 522 1.00D-06 EigRej= 3.03D-07 NBFU= 522 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= 540 540 540 540 540 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1211.21457414311 -1211.21457414 1 1.206842119853e+03 -5.928842686424e+03 1.967203819469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774271211 LenY= 3773976905 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 5.0760 244.26 0.0014 0.000 69 73 0.12921 71 74 -0.46850 72 73 0.49227 -1211.02803580 2 Singlet-A 5.4629 226.96 0.0157 0.000 69 76 0.12111 70 73 0.10748 70 74 -0.16586 70 76 -0.12551 71 73 0.36295 71 74 -0.19057 71 76 0.14165 72 74 0.39136 72 76 -0.17966 3 Singlet-A 5.5128 224.90 0.0019 0.000 68 76 -0.15635 69 76 -0.20123 70 73 0.25122 70 74 -0.25759 70 76 0.19750 71 75 -0.10044 71 76 -0.24071 72 74 0.19501 72 75 0.13232 72 76 0.30499 4 Singlet-A 5.6320 220.14 0.0038 0.000 70 73 0.44099 70 74 -0.30507 71 73 -0.24109 72 73 -0.13336 72 74 -0.27970 72 76 -0.12937 5 Singlet-A 5.6796 218.30 0.0163 0.000 69 73 0.10593 70 73 0.38134 70 74 0.47015 71 73 0.27693 72 74 -0.13658 6 Singlet-A 5.8715 211.16 0.1454 0.000 69 73 -0.22114 69 74 0.28067 70 73 0.10758 70 74 -0.14451 71 73 0.19485 71 74 0.36195 71 76 0.11905 72 73 0.37131 7 Singlet-A 5.8881 210.57 0.0908 0.000 69 73 -0.31206 69 74 -0.21249 70 73 0.24096 70 74 0.22732 71 73 -0.31624 72 73 0.14517 72 74 0.33175 8 Singlet-A 6.1044 203.11 0.0050 0.000 71 75 0.50762 71 76 -0.10029 72 75 0.44351 9 Singlet-A 6.1779 200.69 0.0085 0.000 71 75 -0.35196 71 76 0.32237 72 75 0.48043 10 Singlet-A 6.1957 200.11 0.0006 0.000 71 75 0.27253 71 76 0.38804 72 75 -0.11693 72 76 0.49458 PT28021.200S Tue Nov 8 16:00:05 2022 -101.54172 -19.13942 -19.10742 -14.35953 -10.29480 -10.26287 -10.24498 -10.22891 -10.21502 -10.20267 -10.20107 -10.19172 -10.19034 -10.18822 -10.18727 -10.18353 -10.17720 -10.16352 -9.45599 -7.22099 -7.21052 -7.21043 -1.06927 -1.04981 -0.95844 -0.87445 -0.85983 -0.81839 -0.78792 -0.75656 -0.74668 -0.73281 -0.70784 -0.65913 -0.65342 -0.64632 -0.62363 -0.58235 -0.56867 -0.53873 -0.52337 -0.51364 -0.49600 -0.48935 -0.48139 -0.48132 -0.45972 -0.45595 -0.44790 -0.44429 -0.43395 -0.42393 -0.41796 -0.41423 -0.40628 -0.39950 -0.39722 -0.39147 -0.38383 -0.37223 -0.36052 -0.35867 -0.35032 -0.34636 -0.33704 -0.30382 -0.30266 -0.29390 -0.28569 -0.27420 -0.26015 -0.25979 -0.03541 -0.03344 -0.00858 -0.00627 0.00401 0.00434 0.00794 0.01228 0.02218 0.02505 0.02622 0.02848 0.04285 0.04547 0.05100 0.05216 0.05671 0.06323 0.06590 0.06723 0.07268 0.07627 0.07797 0.08201 0.08994 0.09430 0.09937 0.09984 0.10281 0.10682 0.10797 0.10915 0.11282 0.11942 0.12399 0.12992 0.13426 0.13917 0.14051 0.14352 0.14699 0.15009 0.15248 0.15637 0.16169 0.16382 0.16768 0.17186 0.17477 0.17859 0.18272 0.18443 0.18722 0.19289 0.19448 0.19735 0.20135 0.20320 0.20778 0.21083 0.21351 0.21579 0.22168 0.22214 0.22422 0.22639 0.22935 0.23024 0.23341 0.23701 0.23728 0.24226 0.24916 0.24947 0.26008 0.26338 0.26664 0.26943 0.27282 0.27691 0.28160 0.28329 0.28702 0.28845 0.29333 0.29799 0.30531 0.30956 0.31568 0.32126 0.32588 0.32976 0.33396 0.33639 0.34230 0.35025 0.35719 0.35796 0.37161 0.37565 0.38189 0.38699 0.39378 0.39975 0.40423 0.41542 0.42671 0.43191 0.44046 0.44319 0.45298 0.45746 0.46328 0.47122 0.48187 0.48371 0.49033 0.50032 0.50285 0.50563 0.51512 0.52348 0.53288 0.53760 0.53981 0.54528 0.55071 0.55762 0.56336 0.57741 0.58505 0.58800 0.59989 0.60844 0.61666 0.61997 0.62292 0.62874 0.63339 0.64451 0.65314 0.66487 0.67169 0.67327 0.68194 0.68522 0.68864 0.69036 0.69652 0.69764 0.70438 0.70727 0.71015 0.72110 0.72314 0.72745 0.73307 0.73905 0.74372 0.75089 0.75972 0.76253 0.76621 0.76802 0.78485 0.78907 0.79756 0.80368 0.82420 0.82814 0.83625 0.84282 0.85065 0.86281 0.88847 0.89140 0.90398 0.91556 0.92417 0.93321 0.93829 0.94126 0.95403 0.96531 0.97371 0.98413 0.99541 1.01098 1.02217 1.02627 1.03894 1.05409 1.06290 1.06805 1.07329 1.07813 1.08804 1.10406 1.11643 1.11704 1.12745 1.14314 1.17392 1.18155 1.18524 1.20210 1.20408 1.22609 1.23207 1.23804 1.24347 1.26787 1.27123 1.29169 1.29950 1.31144 1.33085 1.35134 1.36491 1.37530 1.38402 1.40977 1.43521 1.44666 1.45937 1.47023 1.47561 1.48201 1.48835 1.50217 1.50543 1.51532 1.52138 1.52984 1.53791 1.54769 1.55176 1.55764 1.56510 1.57168 1.58035 1.58685 1.59801 1.60706 1.61685 1.62091 1.62996 1.63137 1.63767 1.65072 1.65831 1.66461 1.66983 1.67483 1.68878 1.69323 1.71105 1.71522 1.72448 1.72727 1.73198 1.73659 1.74528 1.75755 1.76387 1.78804 1.79177 1.79620 1.81152 1.82139 1.82664 1.83057 1.85389 1.86305 1.86627 1.87533 1.89069 1.90127 1.91098 1.91823 1.93911 1.95151 1.95380 1.96628 1.98202 1.99461 2.00701 2.03735 2.06428 2.07099 2.08051 2.08938 2.09831 2.10377 2.11884 2.13097 2.14285 2.15067 2.17427 2.18087 2.18448 2.18915 2.21126 2.22185 2.23949 2.25235 2.27623 2.28065 2.29131 2.32292 2.32382 2.32753 2.33612 2.35588 2.38457 2.39884 2.41476 2.42410 2.43858 2.44375 2.46723 2.48235 2.48957 2.49987 2.50524 2.50905 2.52457 2.53391 2.54527 2.55118 2.55826 2.56596 2.57521 2.58789 2.59923 2.61124 2.61649 2.62239 2.62786 2.63595 2.65213 2.65771 2.68195 2.69283 2.70246 2.71599 2.72044 2.73657 2.74379 2.75294 2.75562 2.77255 2.78554 2.78970 2.80197 2.81451 2.82655 2.84510 2.85883 2.86237 2.86895 2.87970 2.89855 2.90619 2.91603 2.92695 2.93304 2.93899 2.96758 2.98010 2.99360 3.00848 3.02848 3.04515 3.05738 3.07476 3.15477 3.17254 3.17891 3.21835 3.22465 3.23141 3.23587 3.29081 3.31547 3.33498 3.33937 3.39255 3.41337 3.43745 3.46427 3.51312 3.57709 3.60184 3.63573 3.68116 3.74200 3.76400 3.78740 3.80020 3.80593 3.80891 3.81580 3.83110 3.83515 3.85246 3.87436 3.89792 4.02161 4.05705 4.07682 4.09862 4.10327 4.11130 4.16833 4.20324 4.22139 4.32733 4.38218 4.85232 4.85912 4.99642 5.12539 5.14432 5.25616 5.42172 5.69355 5.79636 9.78155 23.61970 23.80707 23.84793 23.87277 23.90131 23.92164 23.94507 23.95674 23.96432 23.99682 24.00379 24.07064 24.08396 24.17625 25.89500 25.95280 26.59113 35.60254 49.93663 50.04133 215.77437 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.389636 -0.091676 -0.231603 0.324311 -0.837685 0.287862 0.250178 -0.187538 -0.210602 -0.140196 -0.278686 -0.175586 0.075810 0.102013 -0.665185 -0.579566 -0.790031 -0.289732 0.151874 0.121152 0.158929 0.164463 0.123305 0.122267 0.160476 0.166509 0.128489 0.143640 0.132721 0.177578 0.140469 0.148263 0.134157 0.211229 0.220002 0.149157 0.142247 0.151350 -0.00000 4.1310 0.2010 -0.4378 4.1590 -127.7986 -114.9699 -114.0448 -10.7637 -1.9476 -5.3471 -8.8608 3.9678 4.8930 -10.7637 -1.9476 -5.3471 34.9285 4.8834 11.4780 -8.3964 9.7324 -8.6784 2.2637 5.8250 5.6503 -5.6327 -2908.1993 -2242.6734 -1607.9147 -65.4056 -29.2887 -56.4009 -1.1773 -24.9327 -7.6095 -831.7661 -730.9947 -661.3433 10.9780 -17.6396 -6.0609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-11-08T00:00:00.000 0 Electronic spectrum alachlor CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1211.2145741 RMSD=7.722e-09 PG=C01 [X(C14H20Cl1N1O2)] 0 -0.6593620057 3.0648207903 -2.3287364127 0 2.5615242898 -0.3470842179 1.363988666 0 1.1457583439 2.5007850445 -0.0511364041 0 0.4442535027 0.3979867385 0.4838468382 0 -0.4448599417 -0.7098938021 0.234988255 0 -0.0790237203 -1.7080119287 -0.6865406186 0 -1.6708421812 -0.7636141442 0.9271810725 0 1.2285081587 -1.6846551148 -1.4479064793 0 -2.0941410766 0.297917367 1.921933332 0 -0.9662465351 -2.7676008526 -0.8997307658 0 -2.5248060067 -1.8420844912 0.6828451613 0 -2.1778032493 -2.8389650325 -0.22237599 0 1.3505384738 0.3147101256 1.6329065498 0 0.4114105861 1.5578063249 -0.2638535725 0 2.2433351107 -2.7091765393 -0.9125960476 0 -2.0456398637 -0.1914668548 3.380251151 0 -0.6412692688 1.5426664522 -1.3812777059 0 3.5182998092 0.4289072485 0.6438678872 0 1.0200680691 -1.8970080119 -2.5022640073 0 1.670940985 -0.6890985074 -1.4093290507 0 -3.1189210121 0.6050591503 1.6873126788 0 -1.4722740515 1.1886773531 1.8176297098 0 -0.6995597655 -3.54082518 -1.612673561 0 -3.4759938426 -1.8908531898 1.2027859117 0 0.8562482816 -0.2787282927 2.3999645919 0 1.5269401973 1.3334817135 1.9895292841 0 -2.8555248891 -3.6650320391 -0.4067167403 0 3.1633042425 -2.6810690444 -1.5033145928 0 1.839467825 -3.7238856254 -0.9637630267 0 2.4922870723 -2.4855456133 0.125681358 0 -2.6937370174 -1.0595617066 3.5243548944 0 -2.375361984 0.5959444211 4.062991158 0 -1.0334176707 -0.485984057 3.6680742902 0 -1.635708524 1.399173065 -0.9600310192 0 -0.4471675435 0.7233474779 -2.0721027392 0 3.7734359926 1.3442536676 1.1895784536 0 3.1502795643 0.7112600145 -0.3469236921 0 4.4051068969 -0.1960497559 0.5394285769 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H20ClNO2)] 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6594,3.0648,-2.3287;2.5615,-.3471,1.364;1.1458,2.5008,-.0511;.4443,.398,.4838;-.4449,-.7099,.235;-.079,-1.708,-.6865;-1.6708,-.7636,.9272;1.2285,-1.6847,-1.4479;-2.0941,.2979,1.9219;-.9662,-2.7676,-.8997;-2.5248,-1.8421,.6828;-2.1778,-2.839,-.2224;1.3505,.3147,1.6329;.4114,1.5578,-.2639;2.2433,-2.7092,-.9126;-2.0456,-.1915,3.3803;-.6413,1.5427,-1.3813;3.5183,.4289,.6439;1.0201,-1.897,-2.5023;1.6709,-.6891,-1.4093;-3.1189,.6051,1.6873;-1.4723,1.1887,1.8176;-.6996,-3.5408,-1.6127;-3.476,-1.8909,1.2028;.8562,-.2787,2.4;1.5269,1.3335,1.9895;-2.8555,-3.665,-.4067;3.1633,-2.6811,-1.5033;1.8395,-3.7239,-.9638;2.4923,-2.4855,.1257;-2.6937,-1.0596,3.5244;-2.3754,.5959,4.063;-1.0334,-.486,3.6681;-1.6357,1.3992,-.96;-.4472,.7233,-2.0721;3.7734,1.3443,1.1896;3.1503,.7113,-.3469;4.4051,-.1961,.5394; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/alachlor #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 alachlor CONF16 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 998 A 890 A 890 1281 998 72 72 1543.6287471703 38 38 38 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 -0.0465742120 0.000000 5.970881 0.000000 2.960415 3.480996 0.000000 4.029962 2.410937 2.280368 0.000000 4.568059 3.231814 3.594495 1.442169 0.000000 5.080702 3.609611 4.429199 2.465534 1.406873 0.000000 5.126500 4.275187 4.421159 2.453465 1.408918 2.455580 0.000000 5.186274 3.387150 4.413131 2.946884 2.565630 1.513229 3.859481 0.000000 5.270914 4.733133 4.386636 2.919170 2.565462 3.858573 1.515112 5.130927 0.000000 6.012768 4.840299 5.739039 3.731587 2.406988 1.398336 2.801790 2.508030 4.316403 0.000000 6.052043 5.345067 5.733436 3.724625 2.410105 2.806251 1.397159 4.318826 2.510064 2.406291 0.000000 6.449582 5.584554 6.291925 4.225138 2.783023 2.428864 2.426020 3.799647 3.800670 1.389882 1.390542 0.000000 5.224694 1.405978 2.767103 1.465819 2.495485 3.393359 3.284749 3.674746 3.456825 4.613284 4.535711 5.083005 0.000000 2.771532 3.301737 1.213970 1.380332 2.474774 3.329378 3.338163 3.547279 3.555668 4.583822 4.590955 5.102680 2.454577 0.000000 6.615901 3.295992 5.393560 3.852429 3.541253 2.539051 4.742444 1.538205 5.990899 3.210139 5.102201 4.476574 4.052229 4.688705 0.000000 6.716972 5.031450 5.404411 3.864736 3.567063 4.765111 2.546641 6.021691 1.539006 5.110754 3.198459 4.472766 3.852721 4.730386 6.569833 0.000000 1.793031 4.622286 2.425023 2.442814 2.779374 3.371304 3.421686 3.730430 3.817256 4.349242 4.389175 4.785675 3.815820 1.535253 5.159338 5.258482 0.000000 5.765178 1.426939 3.225626 3.078364 4.143753 4.390575 5.331939 3.753107 5.757613 5.719398 6.455854 6.623817 2.385462 3.427992 3.727692 6.231379 4.758539 0.000000 5.241216 4.441426 5.036309 3.809911 3.323824 2.130862 4.504073 1.095541 5.838623 2.696570 4.765928 4.038756 4.701121 4.161332 2.164034 6.849191 3.980956 4.642110 0.000000 4.513040 2.932815 3.506545 2.504123 2.679706 2.150113 4.078277 1.090123 5.123217 3.396266 4.828132 4.565481 3.219548 2.819062 2.157567 6.082819 3.213702 2.979646 1.754191 0.000000 5.313051 5.768758 4.980308 3.766619 3.314959 4.497383 2.132604 5.828596 1.095243 4.764623 2.711169 4.048940 4.479211 4.144637 6.818906 2.156948 4.053901 6.721050 6.398760 5.848659 0.000000 4.623104 4.340033 3.473904 2.465207 2.676734 4.074656 2.154941 5.119960 1.091353 4.826204 3.403098 4.569606 2.960779 2.831448 6.037644 2.162252 3.323986 5.182740 5.864700 4.880482 1.751867 0.000000 6.644465 5.449327 6.507277 4.606294 3.390118 2.145225 3.886792 2.681410 5.401319 1.085028 3.389196 2.147263 5.440758 5.389769 3.137256 6.161122 5.089089 6.216196 2.539808 3.713889 5.825082 5.893408 0.000000 6.705503 6.233846 6.497646 4.596085 3.393976 3.891323 2.145973 5.403797 2.686523 3.389409 1.085115 2.148325 5.323995 5.399648 6.152659 3.110495 5.148020 7.390116 5.825977 5.895617 2.567459 3.725109 4.284601 0.000000 5.986402 1.996468 3.717177 2.073449 2.562403 3.527620 2.964859 4.113553 3.043983 4.517075 4.101720 4.757830 1.088517 3.265986 4.336375 3.064234 4.456213 3.266671 5.165028 3.916995 4.134117 2.813256 5.400285 4.774987 0.000000 5.140513 2.070258 2.381641 2.077123 3.337933 4.357884 3.968905 4.584122 3.766854 5.602025 5.311148 6.002246 1.093706 2.524374 5.027787 4.125882 4.013381 2.567990 5.556005 3.957753 4.712320 3.007624 6.456937 6.003720 1.793741 0.000000 7.335408 6.594588 7.358940 5.309403 3.867290 3.408400 3.406021 4.656747 4.659108 2.148911 2.149339 1.084285 6.139168 6.162087 5.212288 5.202182 5.742196 7.647856 4.747362 5.509111 4.763194 5.515396 2.473448 2.474508 5.755152 7.066338 0.000000 6.950493 3.745805 5.747254 4.563182 4.463864 3.482334 5.740463 2.177004 6.946036 4.174325 6.151243 5.494831 4.700712 5.203580 1.093655 7.561774 5.685914 3.795835 2.491207 2.490769 7.774644 6.891458 3.958896 7.213023 5.131212 5.567249 6.196532 0.000000 7.361646 4.164442 6.329348 4.586069 3.967279 2.796642 4.966000 2.183146 6.322612 2.964897 5.029849 4.179857 4.826179 5.515931 1.093326 6.814874 5.836518 4.759059 2.525051 3.071948 7.096026 6.545002 2.627024 6.025618 4.914315 5.864859 4.728289 1.769499 0.000000 6.838394 2.472087 5.167968 3.554924 3.433907 2.806404 4.575926 2.171346 5.657695 3.618353 5.088781 4.696360 3.378868 4.564042 1.090875 6.037202 5.321334 3.132931 3.069186 2.501617 6.593647 5.663952 3.784624 6.093783 3.566375 4.357843 5.502157 1.772603 1.773851 0.000000 7.443648 5.726480 6.340499 4.606096 3.999956 4.998885 2.806993 6.363814 2.184037 5.047193 2.952128 4.179767 4.671441 5.553655 6.839769 1.092879 5.920257 7.007292 7.128380 6.597643 2.515247 3.075624 6.043383 2.587016 3.804780 5.088857 4.718896 7.887438 6.913159 6.362331 0.000000 7.063582 5.704977 5.740449 4.560668 4.481703 5.756686 3.489707 6.968429 2.179916 6.158543 4.170336 5.495635 4.457212 5.235730 7.550673 1.093100 5.791668 6.815684 7.800406 6.926052 2.489340 2.491696 7.220412 3.946686 3.738183 4.480086 6.193930 8.508784 7.854552 6.977965 1.769800 0.000000 6.979246 4.272202 5.244247 3.619975 3.490360 4.622433 2.827699 5.720698 2.188297 5.106381 3.602061 4.688469 3.235161 4.660972 6.054935 1.092784 5.455745 5.540847 6.654387 5.756287 3.076218 2.534015 6.109813 3.743993 2.285147 3.561376 5.479995 7.012427 6.339668 5.383065 1.762472 1.768430 0.000000 2.366641 5.105609 3.126691 2.722756 2.700806 3.486067 2.870619 4.236951 3.119077 4.220642 3.741028 4.335875 4.100860 2.168069 5.650466 4.640714 1.089472 5.484315 4.505157 3.936582 3.136712 2.790415 5.070099 4.346113 4.507191 4.325109 5.238347 6.322504 6.190525 5.771495 5.222501 5.140332 5.033481 0.000000 2.365034 4.690925 3.127459 2.726421 2.716037 2.822556 3.564286 2.999331 4.341179 3.718954 4.299740 4.371116 4.138336 2.168696 4.512813 5.755012 1.089127 4.815405 3.033823 2.630714 4.613617 4.049370 4.296271 5.170370 4.764707 4.556997 5.275564 4.994905 5.122011 4.875207 6.288575 6.432227 5.895405 1.762406 0.000000 5.915115 2.088007 3.127559 3.532270 4.787983 5.260950 5.843982 4.754711 6.004967 6.613407 7.076537 7.410141 2.669631 3.668962 4.815666 6.404618 5.112562 1.095789 5.631742 3.912713 6.949729 5.285464 7.191961 7.938534 3.550928 2.384697 8.460746 4.881307 5.836364 4.176192 7.283806 6.828190 5.709514 5.820883 5.370064 0.000000 4.896958 2.096174 2.703330 2.847964 3.909390 4.049274 5.200174 3.262787 5.729093 5.417920 6.307661 6.403755 2.704819 2.867916 3.583562 6.457889 4.017084 1.093997 3.998294 2.297423 6.591834 5.126521 5.873978 7.285609 3.713227 2.912285 7.431366 3.584035 4.665751 3.297859 7.230155 7.070598 5.920889 4.873890 3.989739 1.774780 0.000000 6.671469 2.025218 4.271421 4.005537 4.886604 4.888400 6.114707 4.031901 6.662998 6.126622 7.124163 7.134427 3.284350 4.435187 3.619038 7.048576 5.672580 1.089911 4.858358 3.393585 7.653131 6.172105 6.471220 8.088520 4.007846 3.567366 8.102210 3.448216 4.613861 3.011952 7.749130 7.682285 6.280926 6.425307 5.586587 1.787243 1.784215 0.000000 C14H20ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;4;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1779,-1.9628,-1.3844;-.3549,2.3234,1.6668;-2.6355,-.2019,.9327;-.4007,.1432,.6385;.801,-.1109,-.1173;1.1336,.7189,-1.2036;1.6186,-1.1963,.2546;.2811,1.8935,-1.6322;1.2848,-2.1096,1.4165;2.3076,.4423,-1.9111;2.7828,-1.4334,-.4806;3.1283,-.6215,-1.5554;-.2919,.9333,1.8683;-1.6225,-.3983,.2932;.8975,3.2467,-1.2388;2.2064,-1.8987,2.6309;-1.5763,-1.2727,-.9679;-1.6671,2.8337,1.4348;.1569,1.8536,-2.7199;-.7161,1.8151,-1.1989;1.3774,-3.1478,1.0801;.2459,-1.9745,1.7221;2.5727,1.0704,-2.7552;3.4168,-2.2715,-.2101;.6909,.7434,2.296;-1.0788,.596,2.5489;4.031,-.824,-2.1208;.2678,4.07,-1.5878;1.8897,3.3687,-1.6816;.9893,3.3177,-.1541;3.2523,-2.0692,2.3637;1.9452,-2.5877,3.4382;2.1283,-.8797,3.0179;-.8819,-2.1004,-.8271;-1.2342,-.688,-1.8207;-2.332,2.6064,2.2756;-2.1101,2.4183,.5248;-1.563,3.9136,1.3301; 0.3826854 0.3154021 0.2738615 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= 890 RedAO= T EigKep= 1.69D-06 NBF= 890 NBsUse= 886 1.00D-06 EigRej= 6.68D-07 NBFU= 886 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= 989 989 989 989 989 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1211.21967632385 -1211.26923871254 -0.049562388694 -1211.26910532066 0.000133391884 -1211.26949424948 -0.000388928816 -1211.26953204653 -0.000037797055 -1211.26953830927 -0.000006262740 -1211.26953893201 -0.000000622742 -1211.26953896312 -0.000000031107 -1211.26953896578 -0.000000002658 -1211.26953896569 0.000000000091 -1211.26953896583 -0.000000000145 -1211.26953897 11 1.206639914166e+03 -5.928942570276e+03 1.967450944186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772856259 LenY= 3771859257 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. PT27092.300S Tue Nov 8 16:28:20 2022 -101.54067 -19.13996 -19.10584 -14.35777 -10.29139 -10.26044 -10.24246 -10.22696 -10.21296 -10.20099 -10.19946 -10.18991 -10.18869 -10.18651 -10.18559 -10.18209 -10.17572 -10.16263 -9.45501 -7.21926 -7.20992 -7.20988 -1.06561 -1.04680 -0.95561 -0.87235 -0.85728 -0.81691 -0.78648 -0.75462 -0.74476 -0.73156 -0.70622 -0.65775 -0.65215 -0.64482 -0.62198 -0.58100 -0.56684 -0.53687 -0.52182 -0.51199 -0.49446 -0.48799 -0.48020 -0.47977 -0.45854 -0.45505 -0.44696 -0.44307 -0.43294 -0.42261 -0.41668 -0.41302 -0.40511 -0.39819 -0.39604 -0.39038 -0.38307 -0.37171 -0.35977 -0.35807 -0.34949 -0.34542 -0.33728 -0.30394 -0.30271 -0.29358 -0.28514 -0.27342 -0.25965 -0.25923 -0.03555 -0.03331 -0.00939 -0.00584 0.00321 0.00376 0.00666 0.01131 0.02139 0.02418 0.02518 0.02722 0.04167 0.04451 0.04979 0.05061 0.05522 0.06152 0.06406 0.06592 0.07127 0.07444 0.07632 0.08066 0.08876 0.09291 0.09721 0.09842 0.10088 0.10513 0.10551 0.10637 0.10996 0.11744 0.12141 0.12806 0.13149 0.13585 0.13660 0.14038 0.14405 0.14675 0.14832 0.15292 0.15761 0.16048 0.16232 0.16612 0.17023 0.17129 0.17714 0.17976 0.18170 0.18717 0.19012 0.19270 0.19420 0.19556 0.20270 0.20453 0.20532 0.20984 0.21358 0.21543 0.21635 0.21941 0.22175 0.22403 0.22608 0.22935 0.23098 0.23701 0.23914 0.24072 0.25348 0.25647 0.25849 0.26209 0.26263 0.26585 0.26950 0.26988 0.27553 0.27778 0.27943 0.28758 0.29123 0.29362 0.30081 0.30443 0.30949 0.31261 0.31918 0.31993 0.32326 0.32597 0.33102 0.33599 0.33927 0.34259 0.34490 0.35329 0.35655 0.35948 0.36190 0.36303 0.37133 0.37296 0.38242 0.38338 0.38660 0.39277 0.39547 0.39775 0.40522 0.41261 0.41445 0.41643 0.41869 0.42385 0.42898 0.43342 0.43510 0.44453 0.44757 0.45381 0.45435 0.46324 0.46468 0.46994 0.47343 0.48333 0.48562 0.49203 0.49341 0.50155 0.50640 0.50940 0.51490 0.52334 0.52447 0.52749 0.52950 0.53481 0.53714 0.54272 0.54681 0.55385 0.55812 0.56084 0.56135 0.56679 0.57149 0.57638 0.58000 0.58601 0.59009 0.59574 0.59941 0.60141 0.60752 0.61221 0.61631 0.62309 0.62614 0.63321 0.63519 0.63851 0.64265 0.64433 0.65591 0.65729 0.66708 0.66892 0.67700 0.67943 0.68183 0.68413 0.68683 0.69704 0.70205 0.70399 0.71272 0.71669 0.71871 0.72074 0.73099 0.73429 0.73793 0.74677 0.74991 0.75266 0.75586 0.76039 0.76853 0.77147 0.78048 0.78294 0.78489 0.79053 0.79355 0.80572 0.81174 0.81901 0.82454 0.83530 0.83979 0.85031 0.85471 0.86373 0.87623 0.87940 0.88249 0.88819 0.89935 0.90298 0.90629 0.91872 0.91984 0.93553 0.94269 0.94565 0.94918 0.95809 0.96613 0.97500 0.97801 0.98662 0.99014 1.00140 1.00375 1.01661 1.02594 1.02687 1.03185 1.03618 1.04386 1.04718 1.05725 1.06089 1.07119 1.07457 1.08013 1.08411 1.09113 1.09921 1.10358 1.11281 1.12057 1.12460 1.12575 1.13033 1.13347 1.14022 1.14580 1.15399 1.15718 1.16120 1.16548 1.17301 1.17844 1.18018 1.18253 1.18511 1.19262 1.19552 1.20190 1.20845 1.21085 1.21510 1.21743 1.22399 1.23351 1.23692 1.23861 1.24376 1.24534 1.25620 1.25719 1.26200 1.26393 1.27300 1.27941 1.28156 1.29281 1.29468 1.30090 1.31326 1.31630 1.32064 1.32475 1.32672 1.33337 1.33436 1.34848 1.34970 1.35206 1.35669 1.36517 1.37171 1.37746 1.38159 1.38863 1.39155 1.39213 1.39919 1.40335 1.40653 1.42048 1.42229 1.42352 1.43241 1.44024 1.44639 1.45444 1.45979 1.46407 1.47100 1.48022 1.48056 1.49004 1.50227 1.50725 1.51313 1.51936 1.52241 1.53105 1.53466 1.54311 1.54583 1.54660 1.56023 1.56527 1.57541 1.58293 1.59178 1.59924 1.60546 1.61895 1.62748 1.63646 1.64820 1.65925 1.66609 1.67106 1.68247 1.69879 1.70482 1.72244 1.72743 1.73244 1.74866 1.75217 1.75860 1.76791 1.77727 1.78677 1.79503 1.79586 1.81485 1.83246 1.84835 1.85336 1.86839 1.87832 1.88685 1.90552 1.91589 1.94633 1.95057 1.95980 1.96262 1.96970 1.98343 1.98430 1.99661 2.00373 2.01149 2.01714 2.02845 2.03643 2.04642 2.05678 2.05833 2.06146 2.07403 2.08666 2.08782 2.10474 2.11032 2.11704 2.12078 2.12562 2.13410 2.13896 2.14798 2.16502 2.16890 2.18780 2.19689 2.20063 2.21408 2.21654 2.22467 2.23384 2.24747 2.26173 2.26590 2.27057 2.28854 2.29404 2.31028 2.32742 2.33147 2.35578 2.37631 2.38525 2.41317 2.41978 2.42858 2.43755 2.44516 2.45648 2.46409 2.47839 2.49737 2.50466 2.52135 2.53548 2.55075 2.56776 2.57784 2.60900 2.64206 2.65493 2.66782 2.69158 2.73020 2.73803 2.74734 2.76211 2.76957 2.77452 2.78349 2.79136 2.79446 2.79928 2.80580 2.82348 2.83467 2.84301 2.85980 2.86509 2.87092 2.87946 2.88147 2.89311 2.90046 2.90989 2.92157 2.92999 2.93459 2.94480 2.95363 2.96148 2.96208 2.97081 2.98219 2.98479 3.00677 3.01499 3.01961 3.02888 3.04171 3.04913 3.05353 3.05820 3.06258 3.07125 3.07691 3.09487 3.09991 3.11030 3.11822 3.12361 3.12918 3.13954 3.14480 3.15550 3.16765 3.17016 3.18149 3.18518 3.19128 3.20914 3.21834 3.22905 3.23444 3.23977 3.25195 3.25629 3.26212 3.27551 3.28183 3.29188 3.30342 3.30607 3.32327 3.32836 3.33694 3.34126 3.34492 3.36105 3.37266 3.38048 3.39090 3.39644 3.40456 3.41457 3.41838 3.42512 3.43236 3.44279 3.45497 3.45982 3.46259 3.47436 3.48801 3.49890 3.51035 3.52410 3.53997 3.55101 3.55692 3.56461 3.58011 3.59663 3.60021 3.62828 3.63315 3.64600 3.65666 3.66793 3.68035 3.68242 3.69653 3.70800 3.72264 3.73824 3.74468 3.75526 3.76071 3.77466 3.79518 3.80371 3.81664 3.82981 3.84045 3.86219 3.87292 3.88396 3.88493 3.89439 3.90920 3.91923 3.93376 3.94017 3.95876 3.96988 3.98775 3.99513 4.00990 4.02365 4.04667 4.06449 4.06743 4.09985 4.11195 4.13240 4.14343 4.18104 4.19876 4.20665 4.22035 4.23082 4.23824 4.25558 4.27149 4.28239 4.28573 4.30595 4.31018 4.32267 4.32732 4.32896 4.33419 4.34573 4.35227 4.35486 4.36050 4.37153 4.37478 4.38881 4.39524 4.39890 4.41603 4.43018 4.43759 4.44048 4.46153 4.48068 4.48597 4.49597 4.49895 4.50939 4.51437 4.52313 4.53083 4.54226 4.54978 4.56255 4.57551 4.58006 4.58664 4.60306 4.61553 4.62740 4.63865 4.64636 4.65527 4.66336 4.67208 4.67655 4.69908 4.70341 4.70716 4.71556 4.72770 4.75225 4.75408 4.77296 4.78023 4.80632 4.83834 4.85547 4.86704 4.92538 4.92990 4.94929 4.96967 4.99069 5.01850 5.09526 5.14550 5.15917 5.17501 5.17850 5.19578 5.22150 5.25459 5.28017 5.28596 5.30023 5.36012 5.37150 5.40809 5.44665 5.45512 5.46688 5.47578 5.49591 5.52416 5.54349 5.57743 5.58236 5.66746 5.68002 5.72104 5.74651 5.75590 5.76527 5.77050 5.77618 5.78880 5.79703 5.80784 5.82255 5.83442 5.83804 5.85768 5.86363 5.87783 5.89311 5.93405 5.93708 5.95855 6.02972 6.08765 6.12377 6.18240 6.20597 6.34493 6.46568 6.57340 6.67033 6.72965 6.91513 7.11403 7.14766 7.15340 7.18474 7.20464 7.21408 7.24108 7.24630 7.25256 7.28484 7.29867 7.30435 7.32070 7.33834 7.35467 7.37712 7.38740 7.39957 7.43243 7.43709 7.45487 7.47135 7.48641 7.49314 7.52744 7.54336 7.56177 7.56886 7.58620 7.60811 7.65888 7.67010 7.67670 7.73836 7.75307 7.77395 7.78550 7.80524 7.84242 7.88093 7.89132 7.92361 7.94780 7.97151 7.97896 7.98503 8.00130 8.00958 8.04355 8.04749 8.06273 8.07654 8.09553 8.16900 8.19272 8.23706 8.28489 8.29554 8.32707 8.33367 8.34406 8.35445 8.38866 8.40481 8.44599 8.45819 8.49819 8.73269 8.85017 9.37934 10.05944 10.62254 10.69938 10.92084 11.26555 11.41108 14.43563 14.46743 14.49924 14.51432 14.60302 14.70666 14.86290 14.94866 15.07627 15.12788 24.18508 24.26437 24.30844 24.32177 24.35309 24.43716 24.47918 24.51552 24.96272 24.96785 25.15744 25.35470 25.37103 25.76284 26.12678 26.31854 28.10968 36.18297 50.28065 50.48986 216.09468 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 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.430165 -0.519757 -0.704027 0.346991 -0.364882 0.480858 0.419406 -0.367798 -0.295657 -0.433610 -0.466835 -0.277077 0.416072 0.563103 -0.629666 -0.576256 -0.181829 -0.188357 0.137196 0.164936 0.137985 0.177636 0.131323 0.131599 0.153509 0.174141 0.135174 0.145098 0.145610 0.174620 0.153326 0.147183 0.158468 0.244784 0.249726 0.143041 0.163341 0.140790 -0.00000 4.0606 0.2393 -0.3857 4.0859 -127.4316 -114.7053 -113.9352 -10.3087 -1.7408 -5.1984 -8.7409 3.9854 4.7555 -10.3087 -1.7408 -5.1984 31.9616 4.8898 11.4998 -8.1334 9.4002 -7.9599 1.9415 5.9734 6.0094 -5.0759 -2901.9330 -2240.7795 -1606.8141 -60.8012 -26.9461 -52.4554 0.3090 -23.3173 -6.1936 -832.4729 -731.6603 -659.9463 9.8480 -17.0353 -5.7378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-11-08T00:00:00.000 0 Single Point alachlor CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1211.269539 RMSD=5.320e-09 Dipole=-0.6238739,-1.413661,0.4432166 Quadrupole=5.8249164,-7.6547077,1.8297913,0.5226468,-3.7658949,6.6871529 PG=C01 [X(C14H20Cl1N1O2)] 0 -0.6593620057 3.0648207903 -2.3287364127 0 2.5615242898 -0.3470842179 1.363988666 0 1.1457583439 2.5007850445 -0.0511364041 0 0.4442535027 0.3979867385 0.4838468382 0 -0.4448599417 -0.7098938021 0.234988255 0 -0.0790237203 -1.7080119287 -0.6865406186 0 -1.6708421812 -0.7636141442 0.9271810725 0 1.2285081587 -1.6846551148 -1.4479064793 0 -2.0941410766 0.297917367 1.921933332 0 -0.9662465351 -2.7676008526 -0.8997307658 0 -2.5248060067 -1.8420844912 0.6828451613 0 -2.1778032493 -2.8389650325 -0.22237599 0 1.3505384738 0.3147101256 1.6329065498 0 0.4114105861 1.5578063249 -0.2638535725 0 2.2433351107 -2.7091765393 -0.9125960476 0 -2.0456398637 -0.1914668548 3.380251151 0 -0.6412692688 1.5426664522 -1.3812777059 0 3.5182998092 0.4289072485 0.6438678872 0 1.0200680691 -1.8970080119 -2.5022640073 0 1.670940985 -0.6890985074 -1.4093290507 0 -3.1189210121 0.6050591503 1.6873126788 0 -1.4722740515 1.1886773531 1.8176297098 0 -0.6995597655 -3.54082518 -1.612673561 0 -3.4759938426 -1.8908531898 1.2027859117 0 0.8562482816 -0.2787282927 2.3999645919 0 1.5269401973 1.3334817135 1.9895292841 0 -2.8555248891 -3.6650320391 -0.4067167403 0 3.1633042425 -2.6810690444 -1.5033145928 0 1.839467825 -3.7238856254 -0.9637630267 0 2.4922870723 -2.4855456133 0.125681358 0 -2.6937370174 -1.0595617066 3.5243548944 0 -2.375361984 0.5959444211 4.062991158 0 -1.0334176707 -0.485984057 3.6680742902 0 -1.635708524 1.399173065 -0.9600310192 0 -0.4471675435 0.7233474779 -2.0721027392 0 3.7734359926 1.3442536676 1.1895784536 0 3.1502795643 0.7112600145 -0.3469236921 0 4.4051068969 -0.1960497559 0.5394285769