Gaussian 16 GINC-DUBNIO APULGAR Optimization fluroxypyr CONF2 gas EM64L-G16RevC.01 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 64 64 376 (5D, 7F) 6-311+G(d,p) 54 54 C1[X(C7H5Cl2FN2O3)] C1[X(C7H5Cl2FN2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 249.99090319999988 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2208,2.9774,-.246;-3.3012,-1.4911,-.3588;-.7862,-2.6648,.5504;1.7665,1.0579,.6369;2.9276,-.4305,-1.2155;4.1457,-1.579,.2684;.4661,-.819,.5911;-2.7536,1.4424,-.6813;-1.7048,.7105,-.2755;.5925,.479,.4025;-.453,1.2859,-.0225;-1.8113,-.6787,-.0727;-.6973,-1.3611,.3566;2.823,.2325,1.0628;3.3647,-.7095,.0077;3.6263,.9128,1.3505;2.5577,-.3633,1.9382;-3.6224,.9997,-.9151;-2.643,2.4192,-.8792;3.3104,-1.0722,-1.8282; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4125760/Gau-102811.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4125760/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fluro #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 fluroxypyr CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 12 14 14 14 11 12 13 10 14 15 20 15 10 13 9 18 19 11 12 11 13 15 16 17 1.7219 1.721 1.321 1.3298 1.4068 1.3285 0.9664 1.1975 1.3177 1.3047 1.3418 1.0027 1.0028 1.4007 1.4079 1.3874 1.3751 1.5146 1.0913 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 10 9 9 18 8 8 11 4 4 7 1 1 9 2 2 9 3 3 7 4 4 4 15 15 16 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 20 13 18 19 19 11 12 12 7 11 11 9 10 10 9 13 13 7 12 12 15 16 17 16 17 17 6 14 14 117.4465 108.2982 117.9742 120.4574 120.3158 118.6668 121.9468 121.5105 116.5411 119.2286 117.7794 122.9894 120.0393 120.6266 119.3334 120.4844 121.2611 118.2544 116.3419 118.752 124.9058 115.0014 105.4819 112.3697 107.945 107.8212 107.916 124.5794 113.1441 122.221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 20 20 13 13 10 10 18 18 19 19 8 8 12 12 8 8 11 11 4 4 7 7 2 2 9 9 4 4 16 16 17 17 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 14 14 14 15 15 10 10 13 13 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 7 11 15 16 17 6 14 4 11 3 12 11 12 11 12 1 10 1 10 2 13 2 13 1 9 1 9 3 7 3 7 5 6 5 6 5 6 0.7867 -179.7731 70.1859 -171.0028 -53.6689 2.9239 -179.7421 179.8471 0.4376 179.7031 -0.1387 175.8834 -4.5924 4.5787 -175.8972 -0.6407 179.6303 179.8128 0.0838 0.6853 -179.3615 -179.7661 0.1872 0.4407 -179.832 179.8582 -0.4144 -0.0591 179.7792 179.988 -0.1737 11.9842 -170.6104 -105.4429 71.9625 138.2128 -44.3817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 391 A 376 A 614 391 1254.5132860486 20 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= 376 RedAO= T EigKep= 1.23D-06 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Berny optimization. local minimum Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00164 0.00728 0.02077 0.02162 0.02182 0.02213 0.02287 0.02453 0.02498 0.02635 0.02739 0.02841 0.03362 0.05219 0.05899 0.07325 0.12181 0.15137 0.15524 0.16000 0.16047 0.23096 0.23742 0.24932 0.24957 0.24992 0.25004 0.25041 0.25109 0.25240 0.26468 0.27532 0.30023 0.31606 0.33429 0.34606 0.34739 0.36084 0.43181 0.45568 0.46366 0.47100 0.47212 0.48413 0.52293 0.54141 0.56458 0.57833 0.61056 0.61699 0.64580 0.65254 1.06301 -2.41941176e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.30598 3.30416 2.52953 2.54671 2.69061 2.54312 1.83166 2.27355 2.50938 2.48141 2.56310 1.90109 1.90142 2.66143 2.67665 2.63601 2.61184 2.87513 2.06094 2.06142 2.05318 1.87397 2.05630 2.09108 2.08909 2.06860 2.12858 2.11986 2.03461 2.07908 2.05843 2.14567 2.09297 2.10600 2.08422 2.10302 2.11782 2.06234 2.02220 2.07776 2.18322 2.01474 1.83580 1.95258 1.87783 1.87473 1.90468 2.16942 1.98238 2.13081 0.05058 -3.09485 1.26367 -2.95278 -0.88717 0.03443 3.14010 3.14120 0.00365 3.13723 -0.00245 3.00816 -0.15153 0.14939 -3.01030 -0.02437 3.12120 3.13449 -0.00313 0.02500 -3.12021 -3.13376 0.00421 0.00717 -3.13843 -3.13841 -0.00083 -0.00323 3.13639 -3.14118 -0.00155 0.13643 -3.04018 -1.90679 1.19977 2.32788 -0.84874 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00036 0.00032 -0.00023 -0.00023 -0.00025 0.00001 -0.00000 -0.00004 0.00001 -0.00001 -0.00003 -0.00009 -0.00009 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00006 0.00006 0.00001 0.00002 -0.00000 0.00002 0.00000 0.00002 0.00007 0.00007 0.00009 0.00008 0.00008 0.00007 -0.00001 0.00001 -0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00013 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00009 -0.00006 -0.00003 0.00004 -0.00008 -0.00008 0.00007 0.00006 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00008 -0.00010 0.00007 0.00005 0.00004 -0.00004 0.00007 -0.00001 -0.00005 -0.00005 -0.00008 -0.00007 -0.00005 -0.00004 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00034 0.00044 -0.00020 -0.00020 -0.00021 -0.00001 -0.00001 0.00005 -0.00006 -0.00004 0.00001 -0.00017 -0.00017 0.00012 0.00012 -0.00006 -0.00004 -0.00006 -0.00004 0.00003 -0.00000 0.00003 -0.00000 -0.00002 -0.00004 0.00009 0.00007 0.00004 -0.00002 0.00007 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 3.30598 3.30416 2.52953 2.54671 2.69060 2.54311 1.83166 2.27355 2.50937 2.48140 2.56311 1.90109 1.90142 2.66142 2.67664 2.63601 2.61185 2.87514 2.06094 2.06142 2.05317 1.87398 2.05629 2.09106 2.08907 2.06857 2.12857 2.11986 2.03462 2.07906 2.05844 2.14568 2.09296 2.10601 2.08421 2.10302 2.11782 2.06234 2.02220 2.07776 2.18322 2.01477 1.83581 1.95257 1.87781 1.87473 1.90467 2.16941 1.98239 2.13081 0.05092 -3.09440 1.26347 -2.95299 -0.88738 0.03443 3.14009 3.14126 0.00359 3.13719 -0.00244 3.00799 -0.15170 0.14951 -3.01018 -0.02442 3.12116 3.13443 -0.00317 0.02503 -3.12021 -3.13373 0.00421 0.00715 -3.13847 -3.13833 -0.00076 -0.00319 3.13638 -3.14111 -0.00153 0.13646 -3.04016 -1.90678 1.19978 2.32791 -0.84871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000878 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.190730e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 12 14 14 14 11 12 13 10 14 15 20 15 10 13 9 18 19 11 12 11 13 15 16 17 1.7495 1.7485 1.3386 1.3477 1.4238 1.3458 0.9693 1.2031 1.3279 1.3131 1.3563 1.006 1.0062 1.4084 1.4164 1.3949 1.3821 1.5215 1.0906 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 10 9 9 18 8 8 11 4 4 7 1 1 9 2 2 9 3 3 7 4 4 4 15 15 16 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 20 13 18 19 19 11 12 12 7 11 11 9 10 10 9 13 13 7 12 12 15 16 17 16 17 17 6 14 14 117.6383 107.3705 117.8172 119.8102 119.6961 118.5221 121.9589 121.4588 116.5747 119.1224 117.9394 122.9378 119.9181 120.6647 119.4168 120.4939 121.3423 118.1635 115.8634 119.0471 125.0894 115.4363 105.1836 111.8744 107.5915 107.4144 109.1302 124.2985 113.5819 122.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 20 20 13 13 10 10 18 18 19 19 8 8 12 12 8 8 11 11 4 4 7 7 2 2 9 9 4 4 16 16 17 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 10 10 14 14 14 15 15 10 10 13 13 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 7 11 15 16 17 6 14 4 11 3 12 11 12 11 12 1 10 1 10 2 13 2 13 1 9 1 9 3 7 3 7 5 6 5 6 5 2.8979 -177.3217 72.4031 -169.1821 -50.8312 1.9729 179.9147 179.9777 0.2089 179.7503 -0.1403 172.3547 -8.6821 8.5593 -172.4775 -1.396 178.8317 179.5929 -0.1794 1.4323 -178.775 -179.5513 0.2414 0.4107 -179.8187 -179.8179 -0.0474 -0.1853 179.7021 -179.9762 -0.0888 7.8171 -174.1897 -109.2511 68.742 133.3776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0204131359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2208,2.9774,-.246;-3.3012,-1.4911,-.3588;-.7862,-2.6648,.5503;1.7665,1.0579,.6369;2.9276,-.4305,-1.2155;4.1457,-1.579,.2684;.4661,-.819,.5911;-2.7536,1.4424,-.6813;-1.7048,.7105,-.2755;.5925,.479,.4025;-.453,1.2859,-.0225;-1.8113,-.6787,-.0727;-.6973,-1.3611,.3566;2.823,.2325,1.0628;3.3647,-.7095,.0077;3.6263,.9128,1.3506;2.5577,-.3633,1.9382;-3.6224,.9997,-.9151;-2.643,2.4192,-.8792;3.3104,-1.0722,-1.8282; 0.000000 5.428572 0.000000 5.726028 2.920500 0.000000 2.900479 5.759404 4.514654 0.000000 4.739770 6.376270 4.679984 2.644752 0.000000 6.331807 7.473825 5.057868 3.570753 2.237186 0.000000 3.947766 3.942962 2.230873 2.283837 3.077913 3.771120 0.000000 2.993484 3.001591 4.717689 4.724060 6.005777 7.591594 4.135180 0.000000 2.709567 2.720814 3.594219 3.605948 4.862540 6.306070 2.793439 1.341780 0.000000 2.706254 4.429662 3.435948 1.329805 2.982878 4.108399 1.317683 3.646816 2.406407 0.000000 1.721914 3.992142 4.005838 2.326562 3.974609 5.425945 2.377358 2.398191 1.400712 1.387367 0.000000 3.990756 1.721048 2.320240 4.039723 4.881001 6.034287 2.376281 2.399460 1.407939 2.709957 2.388875 0.000000 4.405964 2.703582 1.320964 3.464151 4.059195 4.848688 1.304730 3.628448 2.388802 2.247552 2.685136 1.375141 0.000000 4.302515 6.519023 4.656477 1.406759 2.375054 2.379563 2.623529 5.966934 4.745555 2.339199 3.608276 4.857526 3.928145 0.000000 5.149076 6.721559 4.620291 2.464563 1.328542 1.197529 2.958722 6.522213 5.272215 3.041949 4.307826 5.176644 4.128636 1.514616 0.000000 4.648855 7.529389 5.736666 1.997377 2.979423 2.765828 3.682756 6.716619 5.577274 3.207998 4.320381 5.841708 4.985163 1.091306 2.122156 0.000000 4.863252 6.393408 4.290051 2.083182 3.175995 2.605336 2.529261 6.191381 4.921686 2.632527 3.953359 4.819872 3.753928 1.091672 2.120822 1.765126 0.000000 3.991205 2.572278 4.859959 5.608153 6.710986 8.270032 4.721401 1.002673 2.041973 4.446562 3.305036 2.608916 3.968194 6.785480 7.251994 7.595006 6.942081 0.000000 2.565072 3.999374 5.598050 4.857460 6.266184 7.961766 4.723807 1.002785 2.040660 3.984411 2.610429 3.307432 4.427640 6.199184 6.831370 6.822442 6.536672 1.724994 0.000000 5.601050 6.785890 4.997596 3.605264 0.966354 2.313119 3.742642 6.664197 5.544483 3.843090 4.794225 5.428474 4.573671 3.209002 1.872170 3.760907 3.905757 7.293141 6.966607 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.3202,2.9754,.0067;3.3217,-1.5439,.1968;.7205,-2.7208,-.4178;-1.7659,1.0444,-.5697;-2.7961,-.2804,1.4743;-4.152,-1.5035,.1818;-.4988,-.8541,-.4921;2.8534,1.4171,.3469;1.7622,.6826,.082;-.5868,.4566,-.3893;.504,1.2673,-.1104;1.8275,-.7196,-.0267;.6703,-1.4049,-.3134;-2.868,.2154,-.8473;-3.3372,-.636,.3142;-3.6804,.8918,-1.1182;-2.6861,-.4475,-1.6954;3.7306,.9722,.5415;2.7763,2.4079,.4812;-3.1383,-.8676,2.1613; 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0.000000 5.489147 0.000000 5.784992 2.959214 0.000000 2.935475 5.822392 4.553778 0.000000 4.744215 6.452655 4.770430 2.677399 0.000000 6.372263 7.644503 5.237858 3.603411 2.254614 0.000000 3.989458 3.984265 2.247111 2.306815 3.151607 3.904453 0.000000 3.021219 3.031948 4.761741 4.767321 6.039109 7.694731 4.167098 0.000000 2.738950 2.752623 3.625511 3.637529 4.891902 6.405089 2.810916 1.356334 0.000000 2.737808 4.474814 3.463107 1.347660 3.025153 4.190155 1.327905 3.674317 2.420562 0.000000 1.749452 4.032204 4.037289 2.350228 3.992662 5.495564 2.392372 2.417713 1.408368 1.394919 0.000000 4.029930 1.748487 2.344903 4.075283 4.933939 6.168842 2.391884 2.418910 1.416422 2.727645 2.403039 0.000000 4.447598 2.735234 1.338568 3.494474 4.130329 5.000549 1.313106 3.654014 2.400945 2.261628 2.699144 1.382128 0.000000 4.353286 6.593724 4.700140 1.423811 2.400862 2.388931 2.657046 6.025934 4.791617 2.371424 3.646887 4.905694 3.969811 0.000000 5.179228 6.841714 4.740902 2.490564 1.345761 1.203111 3.056591 6.594628 5.338911 3.102348 4.354855 5.267754 4.232655 1.521452 0.000000 4.696853 7.596921 5.771896 2.007502 3.026049 2.748139 3.707448 6.770207 5.617662 3.232981 4.354734 5.882497 5.018373 1.090604 2.123020 0.000000 4.926105 6.430565 4.272739 2.091541 3.172138 2.627776 2.507316 6.236777 4.947911 2.636743 3.980154 4.832541 3.746317 1.090856 2.120897 1.777399 0.000000 4.018186 2.592509 4.897485 5.647638 6.723535 8.368487 4.747122 1.006012 2.051428 4.469346 3.320721 2.621847 3.987284 6.839080 7.314791 7.644765 6.983339 0.000000 2.583023 4.029169 5.638024 4.893506 6.261114 8.026900 4.750256 1.006188 2.050421 4.005629 2.624420 3.323636 4.448725 6.249873 6.872292 6.871943 6.587606 1.729496 0.000000 5.613068 6.907250 5.138967 3.642126 0.969270 2.314353 3.848581 6.726480 5.604786 3.906139 4.834150 5.522286 4.688344 3.227160 1.878674 3.790516 3.897972 7.334674 6.979743 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.274,2.9975,0;3.3932,-1.5137,.225;.7862,-2.7482,-.4357;-1.7886,1.0032,-.6207;-2.8124,-.2814,1.4935;-4.2512,-1.4825,.2403;-.4692,-.8867,-.5254;2.8548,1.4673,.3548;1.7674,.7031,.0839;-.5838,.4323,-.4237;.4935,1.2664,-.1242;1.8628,-.7059,-.0252;.7164,-1.4158,-.3288;-2.895,.1419,-.8683;-3.3923,-.6453,.3349;-3.7034,.8002,-1.1885;-2.6821,-.5752,-1.6623;3.723,1.0286,.6112;2.7401,2.4498,.5388;-3.1926,-.8337,2.1934; 0.6479009 0.3455223 0.2420989 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= 387 387 387 387 387 MxSgAt= 20 MxSgA2= 20. 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= 376 RedAO= T EigKep= 1.36D-06 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 387 387 387 387 387 MxSgAt= 20 MxSgA2= 20. 1 9.80191965e-01 1.17357446e+00 4.75851755e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 9 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.001832216 0.013558985 -0.001812348 -0.012174976 -0.006727298 -0.002341989 0.000117735 -0.015351128 0.002664605 0.006476511 0.011569098 0.001424536 -0.005989803 0.004654907 -0.012522560 0.007872107 -0.008972670 0.002532289 0.007233396 -0.007081070 0.003441176 -0.008899331 0.006098295 -0.003060616 0.004727419 -0.002605325 0.001413980 -0.007202951 0.001178304 -0.000870643 -0.001334688 -0.003954807 -0.000110028 0.002943062 0.002170683 0.000591137 -0.002437412 0.005679935 -0.001759768 0.007550117 -0.001902743 0.006718091 0.000158678 0.002660851 0.008034485 0.000562122 0.000191215 -0.001123378 -0.000903726 -0.000771973 -0.000941092 -0.002358128 -0.001191233 -0.000566523 0.000288966 0.002707667 -0.000522586 0.001538686 -0.001911694 -0.001188768 0.015351128 0.005438649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.46333657106 -1625.46334024201 -0.000003670945 -1625.46334023982 0.000000002190 -1625.46334027515 -0.000000035327 -1625.46334027977 -0.000000004628 -1625.46334028020 -0.000000000422 -1625.46334028030 -0.000000000103 -1625.46334028020 0.000000000096 -1625.46334028021 -0.000000000007 -1625.46334028 9 1.620843190173e+03 -6.324143881949e+03 1.836540797242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605712690 LenY= 6605559368 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) PT44773.400S Thu Sep 8 01:54:40 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl F O O O N N C C C C C C C H H H H H 0.242789 0.264435 -0.116243 -0.018057 -0.186210 -0.278347 -0.031326 -0.164908 -2.225751 -2.353732 2.144519 1.729490 -0.208595 -0.056928 0.103705 0.193006 0.203544 0.238554 0.239582 0.280473 -0.00000 -101.58140 -101.57724 -24.71130 -19.19150 -19.18922 -19.13278 -14.36539 -14.33876 -10.32701 -10.32016 -10.30423 -10.27857 -10.26162 -10.25859 -10.25507 -9.49562 -9.49155 -7.26047 -7.25633 -7.25022 -7.25014 -7.24618 -7.24609 -1.25764 -1.13713 -1.11392 -1.04503 -0.99550 -0.96769 -0.89866 -0.88859 -0.80015 -0.79595 -0.74796 -0.67663 -0.66398 -0.64337 -0.60762 -0.59781 -0.55800 -0.53273 -0.52149 -0.51292 -0.50585 -0.50425 -0.49534 -0.48362 -0.45549 -0.44423 -0.43940 -0.43086 -0.42641 -0.40904 -0.38490 -0.37825 -0.36004 -0.35227 -0.35129 -0.34288 -0.33868 -0.31792 -0.30135 -0.25842 -0.25197 -0.03702 -0.03118 -0.02634 -0.01706 -0.00820 0.00072 0.00184 0.01852 0.02696 0.03864 0.04037 0.04411 0.05336 0.06014 0.06377 0.06756 0.06935 0.07788 0.08712 0.09052 0.09461 0.10398 0.10504 0.10785 0.11561 0.11836 0.12419 0.12812 0.13616 0.13820 0.14642 0.14998 0.15876 0.16574 0.16764 0.17450 0.17680 0.18078 0.18175 0.18757 0.19320 0.19888 0.20683 0.20950 0.21382 0.22175 0.22392 0.22863 0.23469 0.24104 0.24513 0.24857 0.25606 0.26147 0.26341 0.26632 0.27001 0.27664 0.27703 0.28528 0.29055 0.29358 0.29680 0.30833 0.31176 0.31524 0.32532 0.33506 0.33669 0.34469 0.35758 0.36517 0.37234 0.37561 0.38157 0.39485 0.40114 0.41435 0.41757 0.42470 0.43828 0.44742 0.45899 0.46380 0.46882 0.47185 0.48731 0.49782 0.51388 0.54196 0.54476 0.55551 0.56874 0.57464 0.58127 0.58354 0.59113 0.60493 0.61626 0.62068 0.62283 0.63561 0.66209 0.67631 0.68439 0.69254 0.70163 0.71923 0.72984 0.74828 0.77110 0.78456 0.79540 0.81314 0.81510 0.83030 0.83818 0.84560 0.85253 0.85659 0.86656 0.87714 0.88393 0.88962 0.90636 0.92009 0.93273 0.93914 0.94929 0.95420 0.96425 0.96896 0.98879 1.02015 1.02814 1.04409 1.06512 1.08469 1.09261 1.11098 1.11215 1.13092 1.13966 1.16097 1.17364 1.17840 1.18520 1.19599 1.21254 1.24084 1.25268 1.26289 1.27902 1.29857 1.30643 1.31636 1.32204 1.34691 1.36726 1.40377 1.43707 1.44363 1.45327 1.46470 1.48010 1.48890 1.50057 1.50997 1.53538 1.53628 1.56443 1.58630 1.60155 1.60986 1.62359 1.63829 1.66886 1.68097 1.69695 1.72441 1.74203 1.75858 1.77361 1.78879 1.80076 1.82718 1.83935 1.86314 1.87336 1.89379 1.91326 1.92636 1.97238 1.99159 2.04242 2.04740 2.05838 2.09142 2.11455 2.12818 2.17857 2.22254 2.22865 2.24632 2.25717 2.26973 2.30127 2.34268 2.37884 2.39319 2.44717 2.45385 2.46721 2.48473 2.49245 2.50431 2.54601 2.56456 2.57657 2.57941 2.58934 2.63045 2.67676 2.69381 2.73517 2.76606 2.78783 2.80928 2.83437 2.84997 2.85565 2.87399 2.88595 2.89192 2.91619 2.98144 3.00761 3.02545 3.04540 3.07404 3.10665 3.13360 3.14151 3.15948 3.17221 3.18458 3.20211 3.25832 3.28596 3.34232 3.36073 3.38514 3.40727 3.43872 3.59819 3.64007 3.67391 3.70411 3.76560 3.77811 3.80628 3.81715 3.86099 3.91386 3.94181 3.97849 3.98709 4.02570 4.05950 4.13182 4.18565 4.38653 4.44464 4.74918 4.85988 4.98854 4.99150 5.03034 5.05447 5.13931 5.21168 5.34702 5.42949 5.57814 5.81868 5.86716 6.31309 6.43931 6.75975 9.76895 9.79119 23.51684 23.77815 23.78950 23.85298 23.91632 23.98061 23.99707 25.81888 25.84137 26.12446 26.25103 26.64111 26.73649 35.62860 35.69879 49.85362 49.93996 49.99117 66.79523 215.76275 215.78762 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 Cl Cl F O O O N N C C C C C C C H H H H H 0.259889 0.285607 -0.123784 -0.025698 -0.192759 -0.272882 -0.023075 -0.160776 -2.322176 -2.364374 2.257888 1.713821 -0.229644 -0.073554 0.110683 0.196856 0.207735 0.238144 0.238053 0.280047 -0.00000 9.18665377e-01 1.15946552e+00 5.10443830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3350 2.9471 1.2974 3.9775 -95.1257 -105.7834 -93.5385 0.3386 1.6594 -1.2994 3.0235 -7.6342 4.6107 0.3386 1.6594 -1.2994 66.0530 14.4632 13.5879 21.0516 50.5017 18.6190 -25.5396 -12.8801 10.6565 13.4123 -3396.6354 -1591.2938 -246.3240 -145.2006 26.7338 5.8398 8.8470 -54.0295 -13.2536 -849.3862 -532.8338 -312.6329 -5.3039 6.7670 19.9875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.4633403 6.666E-9 5.992E-6 2.0604401,-5.4398477,3.3794075,-0.3279285,1.1769073,1.7049488 C01 [X(C7H5Cl2F1N2O3)] -0.8622716 1.1175172 -0.6756496 -0.000001374 -0.000001907 0.000000274 -0.000002477 -0.000002014 -0.000001434 0.000000909 -0.000000181 -0.000002912 0.000015729 -0.000004961 0.000009589 0.000004433 -0.000002733 0.000008786 0.000005572 -0.000005453 0.000001827 0.000004998 0.000002190 -0.000001920 -0.000005987 0.000005540 -0.000002200 0.000012335 -0.000012852 0.000004774 -0.000016421 -0.000008556 0.000004845 -0.000000906 0.000005535 -0.000005495 0.000000995 0.000007870 -0.000001858 -0.000000468 0.000002162 0.000002685 -0.000014211 0.000012442 -0.000003124 -0.000007790 0.000006198 -0.000012678 0.000001905 -0.000001467 -0.000000629 0.000000671 -0.000001800 0.000000375 0.000001023 0.000000105 -0.000000050 0.000000377 -0.000000496 0.000001030 0.000000687 0.000000379 -0.000001887 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2108,2.9977,-.2716;-3.3648,-1.4943,-.3455;-.8314,-2.6854,.6135;1.7726,1.0499,.6715;2.9342,-.4192,-1.2418;4.2591,-1.5178,.2147;.4388,-.8319,.6385;-2.7782,1.4606,-.6884;-1.7245,.715,-.2718;.5783,.4726,.4334;-.4622,1.2852,-.0168;-1.8467,-.6786,-.0502;-.7358,-1.3677,.3987;2.8457,.2055,1.0747;3.421,-.686,-.0158;3.6367,.8833,1.3977;2.5645,-.4389,1.9087;-3.6307,1.0075,-.9714;-2.6369,2.4228,-.9465;3.3582,-1.0324,-1.8612; Gaussian 16 GINC-DUBNIO APULGAR Optimization fluroxypyr CONF2 gas EM64L-G16RevC.01 54 C1[X(C7H5Cl2FN2O3)] 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2108,2.9977,-.2716;-3.3648,-1.4943,-.3455;-.8314,-2.6854,.6135;1.7726,1.0499,.6715;2.9342,-.4192,-1.2418;4.2591,-1.5178,.2147;.4388,-.8319,.6385;-2.7782,1.4606,-.6884;-1.7245,.715,-.2718;.5783,.4726,.4334;-.4622,1.2852,-.0168;-1.8467,-.6786,-.0502;-.7358,-1.3677,.3987;2.8457,.2055,1.0747;3.421,-.686,-.0158;3.6367,.8833,1.3977;2.5645,-.4389,1.9087;-3.6307,1.0075,-.9714;-2.6369,2.4228,-.9465;3.3582,-1.0324,-1.8612; Optimization fluroxypyr CONF2 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 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/2_herbicidas/group4/fluroxypyr/gas/CONF2/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 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 12 14 14 14 11 12 13 10 14 15 20 15 10 13 9 18 19 11 12 11 13 15 16 17 1.7495 1.7485 1.3386 1.3477 1.4238 1.3458 0.9693 1.2031 1.3279 1.3131 1.3563 1.006 1.0062 1.4084 1.4164 1.3949 1.3821 1.5215 1.0906 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 15 10 9 9 18 8 8 11 4 4 7 1 1 9 2 2 9 3 3 7 4 4 4 15 15 16 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 20 13 18 19 19 11 12 12 7 11 11 9 10 10 9 13 13 7 12 12 15 16 17 16 17 17 6 14 14 117.6383 107.3705 117.8172 119.8102 119.6961 118.5221 121.9589 121.4588 116.5747 119.1224 117.9394 122.9378 119.9181 120.6647 119.4168 120.4939 121.3423 118.1635 115.8634 119.0471 125.0894 115.4363 105.1836 111.8744 107.5915 107.4144 109.1302 124.2985 113.5819 122.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 10 10 10 20 20 13 13 10 10 18 18 19 19 8 8 12 12 8 8 11 11 4 4 7 7 2 2 9 9 4 4 16 16 17 17 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 14 14 14 15 15 10 10 13 13 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 7 11 15 16 17 6 14 4 11 3 12 11 12 11 12 1 10 1 10 2 13 2 13 1 9 1 9 3 7 3 7 5 6 5 6 5 6 2.8979 -177.3217 72.4031 -169.1821 -50.8312 1.9729 179.9147 179.9777 0.2089 179.7503 -0.1403 172.3547 -8.6821 8.5593 -172.4775 -1.396 178.8317 179.5929 -0.1794 1.4323 -178.775 -179.5513 0.2414 0.4107 -179.8187 -179.8179 -0.0474 -0.1853 179.7021 -179.9762 -0.0888 7.8171 -174.1897 -109.2511 68.742 133.3776 -48.6292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00163 0.00710 0.01163 0.01577 0.01747 0.01879 0.02071 0.02263 0.02377 0.02507 0.02814 0.04155 0.04813 0.05067 0.05656 0.06438 0.10393 0.11176 0.13798 0.14298 0.15149 0.16483 0.16755 0.18525 0.19141 0.19994 0.21139 0.22419 0.22987 0.24540 0.24939 0.25737 0.26191 0.26906 0.29868 0.32623 0.33958 0.34351 0.36619 0.37902 0.40047 0.40493 0.41364 0.45026 0.47910 0.48042 0.49196 0.49867 0.51279 0.52520 0.55862 0.60090 0.88107 Angle between quadratic step and forces= 69.84 degrees. 1 2 0.00026607 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.30598 3.30416 2.52953 2.54671 2.69061 2.54312 1.83166 2.27355 2.50938 2.48141 2.56310 1.90109 1.90142 2.66143 2.67665 2.63601 2.61184 2.87513 2.06094 2.06142 2.05318 1.87397 2.05630 2.09108 2.08909 2.06860 2.12858 2.11986 2.03461 2.07908 2.05843 2.14567 2.09297 2.10600 2.08422 2.10302 2.11782 2.06234 2.02220 2.07776 2.18322 2.01474 1.83580 1.95258 1.87783 1.87473 1.90468 2.16942 1.98238 2.13081 0.05058 -3.09485 1.26367 -2.95278 -0.88717 0.03443 3.14010 3.14120 0.00365 3.13723 -0.00245 3.00816 -0.15153 0.14939 -3.01030 -0.02437 3.12120 3.13449 -0.00313 0.02500 -3.12021 -3.13376 0.00421 0.00717 -3.13843 -3.13841 -0.00083 -0.00323 3.13639 -3.14118 -0.00155 0.13643 -3.04018 -1.90679 1.19977 2.32788 -0.84874 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00003 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00037 0.00045 -0.00023 -0.00025 -0.00024 -0.00002 -0.00003 0.00003 -0.00005 -0.00004 0.00000 -0.00016 -0.00016 0.00010 0.00010 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 0.00008 0.00007 0.00004 -0.00001 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00000 0.00003 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00037 0.00045 -0.00023 -0.00025 -0.00024 -0.00002 -0.00003 0.00003 -0.00005 -0.00004 0.00000 -0.00016 -0.00016 0.00010 0.00010 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 0.00008 0.00007 0.00004 -0.00001 0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00004 3.30597 3.30417 2.52952 2.54674 2.69056 2.54310 1.83166 2.27356 2.50936 2.48141 2.56313 1.90109 1.90142 2.66142 2.67663 2.63601 2.61185 2.87515 2.06095 2.06142 2.05318 1.87398 2.05629 2.09106 2.08907 2.06858 2.12857 2.11985 2.03463 2.07906 2.05843 2.14569 2.09297 2.10601 2.08419 2.10302 2.11782 2.06234 2.02220 2.07777 2.18322 2.01477 1.83582 1.95260 1.87779 1.87471 1.90467 2.16942 1.98240 2.13080 0.05095 -3.09440 1.26344 -2.95304 -0.88741 0.03441 3.14008 3.14123 0.00360 3.13720 -0.00245 3.00800 -0.15169 0.14948 -3.01020 -0.02441 3.12116 3.13444 -0.00317 0.02502 -3.12021 -3.13374 0.00421 0.00717 -3.13844 -3.13834 -0.00076 -0.00320 3.13639 -3.14111 -0.00153 0.13645 -3.04017 -1.90679 1.19977 2.32792 -0.84870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000878 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.837732e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 12 14 14 14 11 12 13 10 14 15 20 15 10 13 9 18 19 11 12 11 13 15 16 17 1.7495 1.7485 1.3386 1.3477 1.4238 1.3458 0.9693 1.2031 1.3279 1.3131 1.3563 1.006 1.0062 1.4084 1.4164 1.3949 1.3821 1.5215 1.0906 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 10 9 9 18 8 8 11 4 4 7 1 1 9 2 2 9 3 3 7 4 4 4 15 15 16 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 20 13 18 19 19 11 12 12 7 11 11 9 10 10 9 13 13 7 12 12 15 16 17 16 17 17 6 14 14 117.6383 107.3705 117.8172 119.8102 119.6961 118.5221 121.9589 121.4588 116.5747 119.1224 117.9394 122.9378 119.9181 120.6647 119.4168 120.4939 121.3423 118.1635 115.8634 119.0471 125.0894 115.4363 105.1836 111.8744 107.5915 107.4144 109.1302 124.2985 113.5819 122.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 20 20 13 13 10 10 18 18 19 19 8 8 12 12 8 8 11 11 4 4 7 7 2 2 9 9 4 4 16 16 17 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 10 10 14 14 14 15 15 10 10 13 13 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 7 11 15 16 17 6 14 4 11 3 12 11 12 11 12 1 10 1 10 2 13 2 13 1 9 1 9 3 7 3 7 5 6 5 6 5 2.8979 -177.3217 72.4031 -169.1821 -50.8312 1.9729 179.9147 179.9777 0.2089 179.7503 -0.1403 172.3547 -8.6821 8.5593 -172.4775 -1.396 178.8317 179.5929 -0.1794 1.4323 -178.775 -179.5513 0.2414 0.4107 -179.8187 -179.8179 -0.0474 -0.1853 179.7021 -179.9762 -0.0888 7.8171 -174.1897 -109.2511 68.742 133.3776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 391 A 376 A 376 614 391 64 64 1241.3170201560 20 20 20 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 -0.0204659017 0.000000 5.489147 0.000000 5.784992 2.959214 0.000000 2.935475 5.822392 4.553778 0.000000 4.744215 6.452655 4.770430 2.677399 0.000000 6.372263 7.644503 5.237858 3.603411 2.254614 0.000000 3.989458 3.984265 2.247111 2.306815 3.151607 3.904453 0.000000 3.021219 3.031948 4.761741 4.767321 6.039109 7.694731 4.167098 0.000000 2.738950 2.752623 3.625511 3.637529 4.891902 6.405089 2.810916 1.356334 0.000000 2.737808 4.474814 3.463107 1.347660 3.025153 4.190155 1.327905 3.674317 2.420562 0.000000 1.749452 4.032204 4.037289 2.350228 3.992662 5.495564 2.392372 2.417713 1.408368 1.394919 0.000000 4.029930 1.748487 2.344903 4.075283 4.933939 6.168842 2.391884 2.418910 1.416422 2.727645 2.403039 0.000000 4.447598 2.735234 1.338568 3.494474 4.130329 5.000549 1.313106 3.654014 2.400945 2.261628 2.699144 1.382128 0.000000 4.353286 6.593724 4.700140 1.423811 2.400862 2.388931 2.657046 6.025934 4.791617 2.371424 3.646887 4.905694 3.969811 0.000000 5.179228 6.841714 4.740902 2.490564 1.345761 1.203111 3.056591 6.594628 5.338911 3.102348 4.354855 5.267754 4.232655 1.521452 0.000000 4.696853 7.596921 5.771896 2.007502 3.026049 2.748139 3.707448 6.770207 5.617662 3.232981 4.354734 5.882497 5.018373 1.090604 2.123020 0.000000 4.926105 6.430565 4.272739 2.091541 3.172138 2.627776 2.507316 6.236777 4.947911 2.636743 3.980154 4.832541 3.746317 1.090856 2.120897 1.777399 0.000000 4.018186 2.592509 4.897485 5.647638 6.723535 8.368487 4.747122 1.006012 2.051428 4.469346 3.320721 2.621847 3.987284 6.839080 7.314791 7.644765 6.983339 0.000000 2.583023 4.029169 5.638024 4.893506 6.261114 8.026900 4.750256 1.006188 2.050421 4.005629 2.624420 3.323636 4.448725 6.249873 6.872292 6.871943 6.587606 1.729496 0.000000 5.613068 6.907250 5.138967 3.642126 0.969270 2.314353 3.848581 6.726480 5.604786 3.906139 4.834150 5.522286 4.688344 3.227160 1.878674 3.790516 3.897972 7.334674 6.979743 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.274,2.9975,0;3.3932,-1.5137,.225;.7862,-2.7482,-.4357;-1.7886,1.0032,-.6207;-2.8124,-.2814,1.4935;-4.2512,-1.4825,.2403;-.4692,-.8867,-.5254;2.8548,1.4673,.3548;1.7674,.7031,.0839;-.5838,.4323,-.4237;.4935,1.2664,-.1242;1.8628,-.7059,-.0252;.7164,-1.4158,-.3288;-2.895,.1419,-.8683;-3.3923,-.6453,.3349;-3.7034,.8002,-1.1885;-2.6821,-.5752,-1.6623;3.723,1.0286,.6112;2.7401,2.4498,.5388;-3.1926,-.8337,2.1934; 0.6479009 0.3455223 0.2420989 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= 376 RedAO= T EigKep= 1.36D-06 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 387 387 387 387 387 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1625.46334028021 -1625.46334028 1 1.620843188528e+03 -6.324143880632e+03 1.836540797569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605712690 LenY= 6605559368 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= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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. 6164 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2541868688. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.17D-14 1.59D-09 XBig12= 1.78D+02 7.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.17D-14 1.59D-09 XBig12= 4.80D+01 1.39D+00. 60 vectors produced by pass 2 Test12= 3.17D-14 1.59D-09 XBig12= 5.44D-01 8.66D-02. 60 vectors produced by pass 3 Test12= 3.17D-14 1.59D-09 XBig12= 3.71D-03 5.71D-03. 60 vectors produced by pass 4 Test12= 3.17D-14 1.59D-09 XBig12= 1.72D-05 5.18D-04. 60 vectors produced by pass 5 Test12= 3.17D-14 1.59D-09 XBig12= 4.15D-08 1.72D-05. 38 vectors produced by pass 6 Test12= 3.17D-14 1.59D-09 XBig12= 6.10D-11 6.06D-07. 3 vectors produced by pass 7 Test12= 3.17D-14 1.59D-09 XBig12= 8.30D-14 2.62D-08. 1 vectors produced by pass 8 Test12= 3.17D-14 1.59D-09 XBig12= 1.04D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 402 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.556 0.454 147.126 13.531 3.046 87.741 245.446 4.148 233.912 27.035 9.709 131.552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18352.300S Thu Sep 8 02:18:37 2022 -101.58140 -101.57724 -24.71130 -19.19150 -19.18922 -19.13278 -14.36539 -14.33876 -10.32701 -10.32016 -10.30423 -10.27857 -10.26162 -10.25859 -10.25507 -9.49562 -9.49155 -7.26047 -7.25633 -7.25022 -7.25014 -7.24618 -7.24609 -1.25764 -1.13713 -1.11392 -1.04503 -0.99550 -0.96769 -0.89866 -0.88859 -0.80015 -0.79595 -0.74796 -0.67663 -0.66398 -0.64337 -0.60762 -0.59781 -0.55800 -0.53273 -0.52149 -0.51292 -0.50585 -0.50425 -0.49534 -0.48362 -0.45549 -0.44423 -0.43940 -0.43086 -0.42641 -0.40904 -0.38490 -0.37825 -0.36004 -0.35227 -0.35129 -0.34288 -0.33868 -0.31792 -0.30135 -0.25842 -0.25197 -0.03702 -0.03118 -0.02634 -0.01706 -0.00820 0.00072 0.00184 0.01852 0.02696 0.03864 0.04037 0.04411 0.05336 0.06014 0.06377 0.06756 0.06935 0.07788 0.08712 0.09052 0.09461 0.10398 0.10504 0.10785 0.11561 0.11836 0.12419 0.12812 0.13616 0.13820 0.14642 0.14998 0.15876 0.16574 0.16764 0.17450 0.17680 0.18078 0.18175 0.18757 0.19320 0.19888 0.20683 0.20950 0.21382 0.22175 0.22392 0.22863 0.23469 0.24104 0.24513 0.24857 0.25606 0.26147 0.26341 0.26632 0.27001 0.27664 0.27703 0.28528 0.29055 0.29358 0.29680 0.30833 0.31176 0.31524 0.32532 0.33506 0.33669 0.34469 0.35758 0.36517 0.37234 0.37561 0.38157 0.39485 0.40114 0.41435 0.41757 0.42470 0.43828 0.44742 0.45899 0.46380 0.46882 0.47185 0.48731 0.49782 0.51388 0.54196 0.54476 0.55551 0.56874 0.57464 0.58127 0.58354 0.59113 0.60493 0.61626 0.62068 0.62283 0.63561 0.66209 0.67631 0.68439 0.69254 0.70163 0.71923 0.72984 0.74828 0.77110 0.78456 0.79540 0.81314 0.81510 0.83030 0.83818 0.84560 0.85253 0.85659 0.86656 0.87714 0.88393 0.88962 0.90636 0.92009 0.93273 0.93914 0.94929 0.95420 0.96425 0.96896 0.98879 1.02015 1.02814 1.04409 1.06512 1.08469 1.09261 1.11098 1.11215 1.13092 1.13966 1.16097 1.17364 1.17840 1.18520 1.19599 1.21254 1.24084 1.25268 1.26289 1.27902 1.29857 1.30643 1.31636 1.32204 1.34691 1.36726 1.40377 1.43707 1.44363 1.45327 1.46470 1.48010 1.48890 1.50057 1.50997 1.53538 1.53628 1.56443 1.58630 1.60155 1.60986 1.62359 1.63829 1.66886 1.68097 1.69695 1.72441 1.74203 1.75858 1.77361 1.78879 1.80076 1.82718 1.83935 1.86314 1.87336 1.89379 1.91326 1.92636 1.97238 1.99159 2.04242 2.04740 2.05838 2.09142 2.11455 2.12818 2.17857 2.22254 2.22865 2.24632 2.25717 2.26973 2.30127 2.34268 2.37884 2.39319 2.44717 2.45385 2.46721 2.48473 2.49245 2.50431 2.54601 2.56456 2.57657 2.57941 2.58934 2.63045 2.67676 2.69381 2.73517 2.76606 2.78783 2.80928 2.83437 2.84997 2.85565 2.87399 2.88595 2.89192 2.91619 2.98144 3.00761 3.02545 3.04540 3.07404 3.10665 3.13360 3.14151 3.15948 3.17221 3.18458 3.20211 3.25832 3.28596 3.34232 3.36073 3.38514 3.40727 3.43872 3.59819 3.64007 3.67391 3.70411 3.76560 3.77811 3.80628 3.81715 3.86099 3.91386 3.94181 3.97849 3.98709 4.02570 4.05950 4.13182 4.18565 4.38653 4.44464 4.74918 4.85988 4.98854 4.99150 5.03034 5.05447 5.13931 5.21168 5.34702 5.42949 5.57814 5.81868 5.86716 6.31309 6.43931 6.75975 9.76895 9.79119 23.51684 23.77815 23.78950 23.85298 23.91632 23.98061 23.99707 25.81888 25.84137 26.12446 26.25103 26.64111 26.73649 35.62860 35.69879 49.85362 49.93996 49.99117 66.79523 215.76275 215.78762 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 Cl Cl F O O O N N C C C C C C C H H H H H 0.259889 0.285607 -0.123784 -0.025698 -0.192759 -0.272882 -0.023075 -0.160776 -2.322176 -2.364374 2.257887 1.713821 -0.229643 -0.073554 0.110683 0.196856 0.207735 0.238144 0.238053 0.280047 -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 Cl Cl F O O O N N C C C C C C C 0.259889 0.285607 -0.123784 -0.025698 0.087287 -0.272882 -0.023075 0.315421 -2.322176 -2.364374 2.257887 1.713821 -0.229643 0.331037 0.110683 -0.00000 9.18664980e-01 1.15946516e+00 5.10443543e-01 1.72556418e+02 4.54059509e-01 1.47126044e+02 1.35308415e+01 3.04613714e+00 8.77412984e+01 -0.0016 -0.0007 0.0026 0.7138 1.2262 2.5053 32.0335 41.9141 60.4091 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 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AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2108,2.9977,-.2716;-3.3648,-1.4943,-.3455;-.8314,-2.6854,.6135;1.7726,1.0499,.6715;2.9342,-.4192,-1.2418;4.2591,-1.5178,.2147;.4388,-.8319,.6385;-2.7782,1.4606,-.6884;-1.7245,.715,-.2718;.5783,.4726,.4334;-.4622,1.2852,-.0168;-1.8467,-.6786,-.0502;-.7358,-1.3677,.3987;2.8457,.2055,1.0747;3.421,-.686,-.0158;3.6367,.8833,1.3977;2.5645,-.4389,1.9087;-3.6307,1.0075,-.9714;-2.6369,2.4228,-.9465;3.3582,-1.0324,-1.8612; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 fluroxypyr CONF2 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 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 391 A 376 A 376 614 391 64 64 1241.3170201560 20 20 20 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 -0.0204659017 0.000000 5.489147 0.000000 5.784992 2.959214 0.000000 2.935475 5.822392 4.553778 0.000000 4.744215 6.452655 4.770430 2.677399 0.000000 6.372263 7.644503 5.237858 3.603411 2.254614 0.000000 3.989458 3.984265 2.247111 2.306815 3.151607 3.904453 0.000000 3.021219 3.031948 4.761741 4.767321 6.039109 7.694731 4.167098 0.000000 2.738950 2.752623 3.625511 3.637529 4.891902 6.405089 2.810916 1.356334 0.000000 2.737808 4.474814 3.463107 1.347660 3.025153 4.190155 1.327905 3.674317 2.420562 0.000000 1.749452 4.032204 4.037289 2.350228 3.992662 5.495564 2.392372 2.417713 1.408368 1.394919 0.000000 4.029930 1.748487 2.344903 4.075283 4.933939 6.168842 2.391884 2.418910 1.416422 2.727645 2.403039 0.000000 4.447598 2.735234 1.338568 3.494474 4.130329 5.000549 1.313106 3.654014 2.400945 2.261628 2.699144 1.382128 0.000000 4.353286 6.593724 4.700140 1.423811 2.400862 2.388931 2.657046 6.025934 4.791617 2.371424 3.646887 4.905694 3.969811 0.000000 5.179228 6.841714 4.740902 2.490564 1.345761 1.203111 3.056591 6.594628 5.338911 3.102348 4.354855 5.267754 4.232655 1.521452 0.000000 4.696853 7.596921 5.771896 2.007502 3.026049 2.748139 3.707448 6.770207 5.617662 3.232981 4.354734 5.882497 5.018373 1.090604 2.123020 0.000000 4.926105 6.430565 4.272739 2.091541 3.172138 2.627776 2.507316 6.236777 4.947911 2.636743 3.980154 4.832541 3.746317 1.090856 2.120897 1.777399 0.000000 4.018186 2.592509 4.897485 5.647638 6.723535 8.368487 4.747122 1.006012 2.051428 4.469346 3.320721 2.621847 3.987284 6.839080 7.314791 7.644765 6.983339 0.000000 2.583023 4.029169 5.638024 4.893506 6.261114 8.026900 4.750256 1.006188 2.050421 4.005629 2.624420 3.323636 4.448725 6.249873 6.872292 6.871943 6.587606 1.729496 0.000000 5.613068 6.907250 5.138967 3.642126 0.969270 2.314353 3.848581 6.726480 5.604786 3.906139 4.834150 5.522286 4.688344 3.227160 1.878674 3.790516 3.897972 7.334674 6.979743 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.274,2.9975,0;3.3932,-1.5137,.225;.7862,-2.7482,-.4357;-1.7886,1.0032,-.6207;-2.8124,-.2814,1.4935;-4.2512,-1.4825,.2403;-.4692,-.8867,-.5254;2.8548,1.4673,.3548;1.7674,.7031,.0839;-.5838,.4323,-.4237;.4935,1.2664,-.1242;1.8628,-.7059,-.0252;.7164,-1.4158,-.3288;-2.895,.1419,-.8683;-3.3923,-.6453,.3349;-3.7034,.8002,-1.1885;-2.6821,-.5752,-1.6623;3.723,1.0286,.6112;2.7401,2.4498,.5388;-3.1926,-.8337,2.1934; 0.6479009 0.3455223 0.2420989 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= 376 RedAO= T EigKep= 1.36D-06 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 387 387 387 387 387 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1625.46334028023 -1625.46334028020 0.000000000029 -1625.46334028 2 1.620843189563e+03 -6.324143881509e+03 1.836540797412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605712690 LenY= 6605559368 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. PT504.400S Thu Sep 8 02:19:17 2022 -101.58140 -101.57724 -24.71130 -19.19150 -19.18922 -19.13278 -14.36539 -14.33876 -10.32701 -10.32016 -10.30423 -10.27857 -10.26162 -10.25859 -10.25507 -9.49562 -9.49155 -7.26047 -7.25633 -7.25022 -7.25014 -7.24618 -7.24609 -1.25764 -1.13713 -1.11392 -1.04503 -0.99550 -0.96769 -0.89866 -0.88859 -0.80015 -0.79595 -0.74796 -0.67663 -0.66398 -0.64337 -0.60762 -0.59781 -0.55800 -0.53273 -0.52149 -0.51292 -0.50585 -0.50425 -0.49534 -0.48362 -0.45549 -0.44423 -0.43940 -0.43086 -0.42641 -0.40904 -0.38490 -0.37825 -0.36004 -0.35227 -0.35129 -0.34288 -0.33868 -0.31792 -0.30135 -0.25842 -0.25197 -0.03702 -0.03118 -0.02634 -0.01706 -0.00820 0.00072 0.00184 0.01852 0.02696 0.03864 0.04037 0.04411 0.05336 0.06014 0.06377 0.06756 0.06935 0.07788 0.08712 0.09052 0.09461 0.10398 0.10504 0.10785 0.11561 0.11836 0.12419 0.12812 0.13616 0.13820 0.14642 0.14998 0.15876 0.16574 0.16764 0.17450 0.17680 0.18078 0.18175 0.18757 0.19320 0.19888 0.20683 0.20950 0.21382 0.22175 0.22392 0.22863 0.23469 0.24104 0.24513 0.24857 0.25606 0.26147 0.26341 0.26632 0.27001 0.27664 0.27703 0.28528 0.29055 0.29358 0.29680 0.30833 0.31176 0.31524 0.32532 0.33506 0.33669 0.34469 0.35758 0.36517 0.37234 0.37561 0.38157 0.39485 0.40114 0.41435 0.41757 0.42470 0.43828 0.44742 0.45899 0.46380 0.46882 0.47185 0.48731 0.49782 0.51388 0.54196 0.54476 0.55551 0.56874 0.57464 0.58127 0.58354 0.59113 0.60493 0.61626 0.62068 0.62283 0.63561 0.66209 0.67631 0.68439 0.69254 0.70163 0.71923 0.72984 0.74828 0.77110 0.78456 0.79540 0.81314 0.81510 0.83030 0.83818 0.84560 0.85253 0.85659 0.86656 0.87714 0.88393 0.88962 0.90636 0.92009 0.93273 0.93914 0.94929 0.95420 0.96425 0.96896 0.98879 1.02015 1.02814 1.04409 1.06512 1.08469 1.09261 1.11098 1.11215 1.13092 1.13966 1.16097 1.17364 1.17840 1.18520 1.19599 1.21254 1.24084 1.25268 1.26289 1.27902 1.29857 1.30643 1.31636 1.32204 1.34691 1.36726 1.40377 1.43707 1.44363 1.45327 1.46470 1.48010 1.48890 1.50057 1.50997 1.53538 1.53628 1.56443 1.58630 1.60155 1.60986 1.62359 1.63829 1.66886 1.68097 1.69695 1.72441 1.74203 1.75858 1.77361 1.78879 1.80076 1.82718 1.83935 1.86314 1.87336 1.89379 1.91326 1.92636 1.97238 1.99159 2.04242 2.04740 2.05838 2.09142 2.11455 2.12818 2.17857 2.22254 2.22865 2.24632 2.25717 2.26973 2.30127 2.34268 2.37884 2.39319 2.44717 2.45385 2.46721 2.48473 2.49245 2.50431 2.54601 2.56456 2.57657 2.57941 2.58934 2.63045 2.67676 2.69381 2.73517 2.76606 2.78783 2.80928 2.83437 2.84997 2.85565 2.87399 2.88595 2.89192 2.91619 2.98144 3.00761 3.02545 3.04540 3.07404 3.10665 3.13360 3.14151 3.15948 3.17221 3.18458 3.20211 3.25832 3.28596 3.34232 3.36073 3.38514 3.40727 3.43872 3.59819 3.64007 3.67391 3.70411 3.76560 3.77811 3.80628 3.81715 3.86099 3.91386 3.94181 3.97849 3.98709 4.02570 4.05950 4.13182 4.18565 4.38653 4.44464 4.74918 4.85988 4.98854 4.99150 5.03034 5.05447 5.13931 5.21168 5.34702 5.42949 5.57814 5.81868 5.86716 6.31309 6.43931 6.75975 9.76895 9.79119 23.51684 23.77815 23.78950 23.85298 23.91632 23.98061 23.99707 25.81888 25.84137 26.12446 26.25103 26.64111 26.73649 35.62860 35.69879 49.85362 49.93996 49.99117 66.79523 215.76275 215.78762 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 Cl Cl F O O O N N C C C C C C C H H H H H 0.259889 0.285607 -0.123784 -0.025698 -0.192759 -0.272882 -0.023075 -0.160776 -2.322176 -2.364374 2.257888 1.713821 -0.229644 -0.073554 0.110683 0.196856 0.207735 0.238144 0.238053 0.280047 -0.00000 2.3350 2.9471 1.2974 3.9775 -95.1257 -105.7834 -93.5385 0.3386 1.6594 -1.2994 3.0235 -7.6342 4.6107 0.3386 1.6594 -1.2994 66.0530 14.4632 13.5879 21.0516 50.5017 18.6190 -25.5396 -12.8801 10.6565 13.4123 -3396.6355 -1591.2938 -246.3240 -145.2007 26.7338 5.8398 8.8470 -54.0295 -13.2536 -849.3862 -532.8338 -312.6329 -5.3039 6.7670 19.9875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-08T00:00:00.000 0 Wavefunction fluroxypyr CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4633403 RMSD=9.163e-09 Dipole=-0.8622714,1.1175171,-0.6756494 Quadrupole=2.0604389,-5.4398468,3.3794079,-0.3279275,1.1769072,1.7049487 PG=C01 [X(C7H5Cl2F1N2O3)] 0 -0.2108174565 2.9976792825 -0.2715979333 0 -3.3648351589 -1.4942526044 -0.3454911345 0 -0.8313703256 -2.685426982 0.6134712433 0 1.7725765502 1.049942509 0.6715254479 0 2.9341962167 -0.4192293546 -1.2417537 0 4.2590805455 -1.517770592 0.2146714824 0 0.4387776557 -0.8318876159 0.6384666704 0 -2.7781649601 1.4605592391 -0.6884375616 0 -1.7244991749 0.7150016856 -0.2718157638 0 0.5783427573 0.4726398197 0.4333796189 0 -0.462231754 1.2852345515 -0.0168341662 0 -1.8466777119 -0.6786361521 -0.0502386866 0 -0.7358264482 -1.3676636704 0.3986813674 0 2.8457194932 0.2055222489 1.0747086115 0 3.4209585993 -0.6859562897 -0.0157878855 0 3.6367011107 0.8833389581 1.3977111075 0 2.5645054563 -0.4389420587 1.9087061383 0 -3.6306556622 1.007491121 -0.9713683335 0 -2.6369233307 2.4227776551 -0.9465089176 0 3.3582240652 -1.0324234071 -1.8611716019 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C7H5Cl2FN2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2108,2.9977,-.2716;-3.3648,-1.4943,-.3455;-.8314,-2.6854,.6135;1.7726,1.0499,.6715;2.9342,-.4192,-1.2418;4.2591,-1.5178,.2147;.4388,-.8319,.6385;-2.7782,1.4606,-.6884;-1.7245,.715,-.2718;.5783,.4726,.4334;-.4622,1.2852,-.0168;-1.8467,-.6786,-.0502;-.7358,-1.3677,.3987;2.8457,.2055,1.0747;3.421,-.686,-.0158;3.6367,.8833,1.3977;2.5645,-.4389,1.9087;-3.6307,1.0075,-.9714;-2.6369,2.4228,-.9465;3.3582,-1.0324,-1.8612; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 fluroxypyr CONF2 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 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 391 A 376 A 376 614 391 64 64 1241.3170201560 20 20 20 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 -0.0204659017 0.000000 5.489147 0.000000 5.784992 2.959214 0.000000 2.935475 5.822392 4.553778 0.000000 4.744215 6.452655 4.770430 2.677399 0.000000 6.372263 7.644503 5.237858 3.603411 2.254614 0.000000 3.989458 3.984265 2.247111 2.306815 3.151607 3.904453 0.000000 3.021219 3.031948 4.761741 4.767321 6.039109 7.694731 4.167098 0.000000 2.738950 2.752623 3.625511 3.637529 4.891902 6.405089 2.810916 1.356334 0.000000 2.737808 4.474814 3.463107 1.347660 3.025153 4.190155 1.327905 3.674317 2.420562 0.000000 1.749452 4.032204 4.037289 2.350228 3.992662 5.495564 2.392372 2.417713 1.408368 1.394919 0.000000 4.029930 1.748487 2.344903 4.075283 4.933939 6.168842 2.391884 2.418910 1.416422 2.727645 2.403039 0.000000 4.447598 2.735234 1.338568 3.494474 4.130329 5.000549 1.313106 3.654014 2.400945 2.261628 2.699144 1.382128 0.000000 4.353286 6.593724 4.700140 1.423811 2.400862 2.388931 2.657046 6.025934 4.791617 2.371424 3.646887 4.905694 3.969811 0.000000 5.179228 6.841714 4.740902 2.490564 1.345761 1.203111 3.056591 6.594628 5.338911 3.102348 4.354855 5.267754 4.232655 1.521452 0.000000 4.696853 7.596921 5.771896 2.007502 3.026049 2.748139 3.707448 6.770207 5.617662 3.232981 4.354734 5.882497 5.018373 1.090604 2.123020 0.000000 4.926105 6.430565 4.272739 2.091541 3.172138 2.627776 2.507316 6.236777 4.947911 2.636743 3.980154 4.832541 3.746317 1.090856 2.120897 1.777399 0.000000 4.018186 2.592509 4.897485 5.647638 6.723535 8.368487 4.747122 1.006012 2.051428 4.469346 3.320721 2.621847 3.987284 6.839080 7.314791 7.644765 6.983339 0.000000 2.583023 4.029169 5.638024 4.893506 6.261114 8.026900 4.750256 1.006188 2.050421 4.005629 2.624420 3.323636 4.448725 6.249873 6.872292 6.871943 6.587606 1.729496 0.000000 5.613068 6.907250 5.138967 3.642126 0.969270 2.314353 3.848581 6.726480 5.604786 3.906139 4.834150 5.522286 4.688344 3.227160 1.878674 3.790516 3.897972 7.334674 6.979743 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.274,2.9975,0;3.3932,-1.5137,.225;.7862,-2.7482,-.4357;-1.7886,1.0032,-.6207;-2.8124,-.2814,1.4935;-4.2512,-1.4825,.2403;-.4692,-.8867,-.5254;2.8548,1.4673,.3548;1.7674,.7031,.0839;-.5838,.4323,-.4237;.4935,1.2664,-.1242;1.8628,-.7059,-.0252;.7164,-1.4158,-.3288;-2.895,.1419,-.8683;-3.3923,-.6453,.3349;-3.7034,.8002,-1.1885;-2.6821,-.5752,-1.6623;3.723,1.0286,.6112;2.7401,2.4498,.5388;-3.1926,-.8337,2.1934; 0.6479009 0.3455223 0.2420989 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= 376 RedAO= T EigKep= 1.36D-06 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 387 387 387 387 387 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1625.46334028023 -1625.46334028025 -0.000000000015 -1625.46334028 2 1.620843189563e+03 -6.324143881509e+03 1.836540797412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605712690 LenY= 6605559368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9685 249.54 0.0079 0.000 63 65 -0.25963 63 66 -0.35212 64 65 0.48328 64 66 -0.25497 -1625.28075117 2 Singlet-A 5.2220 237.43 0.0001 0.000 64 67 0.67820 64 70 0.11029 3 Singlet-A 5.3327 232.50 0.0020 0.000 63 67 0.68387 64 71 -0.10472 4 Singlet-A 5.4106 229.15 0.0123 0.000 62 68 -0.11215 63 65 0.36846 64 65 0.37593 64 66 0.38179 64 68 -0.22369 5 Singlet-A 5.5943 221.62 0.0036 0.000 62 65 -0.11092 62 68 0.24956 63 65 0.25545 63 66 -0.21801 64 66 0.11413 64 68 0.52992 6 Singlet-A 5.8017 213.70 0.2901 0.000 62 68 0.13229 63 65 0.10697 63 66 0.52698 64 65 0.29788 64 66 -0.24025 64 68 0.12846 7 Singlet-A 5.8594 211.60 0.0057 0.000 64 67 0.13456 64 69 0.61060 64 70 -0.26349 8 Singlet-A 5.9430 208.62 0.1007 0.000 63 65 -0.22477 63 66 0.10281 63 68 0.42888 63 69 -0.24342 63 70 0.21318 64 65 0.10577 64 66 0.19193 64 68 0.15253 64 71 -0.21344 9 Singlet-A 5.9500 208.38 0.0426 0.000 62 65 -0.12182 62 68 0.25667 63 65 -0.13150 63 68 0.34458 63 69 0.29704 63 70 -0.28056 64 66 0.11914 64 69 -0.10780 64 71 0.22047 10 Singlet-A 5.9785 207.38 0.0226 0.000 62 65 -0.23489 62 68 0.42266 63 68 -0.17127 63 69 -0.25569 63 70 0.21983 64 68 -0.27658 PT12439.700S Thu Sep 8 02:34:07 2022 -101.58140 -101.57724 -24.71130 -19.19150 -19.18922 -19.13278 -14.36539 -14.33876 -10.32701 -10.32016 -10.30423 -10.27857 -10.26162 -10.25859 -10.25507 -9.49562 -9.49155 -7.26047 -7.25633 -7.25022 -7.25014 -7.24618 -7.24609 -1.25764 -1.13713 -1.11392 -1.04503 -0.99550 -0.96769 -0.89866 -0.88859 -0.80015 -0.79595 -0.74796 -0.67663 -0.66398 -0.64337 -0.60762 -0.59781 -0.55800 -0.53273 -0.52149 -0.51292 -0.50585 -0.50425 -0.49534 -0.48362 -0.45549 -0.44423 -0.43940 -0.43086 -0.42641 -0.40904 -0.38490 -0.37825 -0.36004 -0.35227 -0.35129 -0.34288 -0.33868 -0.31792 -0.30135 -0.25842 -0.25197 -0.03702 -0.03118 -0.02634 -0.01706 -0.00820 0.00072 0.00184 0.01852 0.02696 0.03864 0.04037 0.04411 0.05336 0.06014 0.06377 0.06756 0.06935 0.07788 0.08712 0.09052 0.09461 0.10398 0.10504 0.10785 0.11561 0.11836 0.12419 0.12812 0.13616 0.13820 0.14642 0.14998 0.15876 0.16574 0.16764 0.17450 0.17680 0.18078 0.18175 0.18757 0.19320 0.19888 0.20683 0.20950 0.21382 0.22175 0.22392 0.22863 0.23469 0.24104 0.24513 0.24857 0.25606 0.26147 0.26341 0.26632 0.27001 0.27664 0.27703 0.28528 0.29055 0.29358 0.29680 0.30833 0.31176 0.31524 0.32532 0.33506 0.33669 0.34469 0.35758 0.36517 0.37234 0.37561 0.38157 0.39485 0.40114 0.41435 0.41757 0.42470 0.43828 0.44742 0.45899 0.46380 0.46882 0.47185 0.48731 0.49782 0.51388 0.54196 0.54476 0.55551 0.56874 0.57464 0.58127 0.58354 0.59113 0.60493 0.61626 0.62068 0.62283 0.63561 0.66209 0.67631 0.68439 0.69254 0.70163 0.71923 0.72984 0.74828 0.77110 0.78456 0.79540 0.81314 0.81510 0.83030 0.83818 0.84560 0.85253 0.85659 0.86656 0.87714 0.88393 0.88962 0.90636 0.92009 0.93273 0.93914 0.94929 0.95420 0.96425 0.96896 0.98879 1.02015 1.02814 1.04409 1.06512 1.08469 1.09261 1.11098 1.11215 1.13092 1.13966 1.16097 1.17364 1.17840 1.18520 1.19599 1.21254 1.24084 1.25268 1.26289 1.27902 1.29857 1.30643 1.31636 1.32204 1.34691 1.36726 1.40377 1.43707 1.44363 1.45327 1.46470 1.48010 1.48890 1.50057 1.50997 1.53538 1.53628 1.56443 1.58630 1.60155 1.60986 1.62359 1.63829 1.66886 1.68097 1.69695 1.72441 1.74203 1.75858 1.77361 1.78879 1.80076 1.82718 1.83935 1.86314 1.87336 1.89379 1.91326 1.92636 1.97238 1.99159 2.04242 2.04740 2.05838 2.09142 2.11455 2.12818 2.17857 2.22254 2.22865 2.24632 2.25717 2.26973 2.30127 2.34268 2.37884 2.39319 2.44717 2.45385 2.46721 2.48473 2.49245 2.50431 2.54601 2.56456 2.57657 2.57941 2.58934 2.63045 2.67676 2.69381 2.73517 2.76606 2.78783 2.80928 2.83437 2.84997 2.85565 2.87399 2.88595 2.89192 2.91619 2.98144 3.00761 3.02545 3.04540 3.07404 3.10665 3.13360 3.14151 3.15948 3.17221 3.18458 3.20211 3.25832 3.28596 3.34232 3.36073 3.38514 3.40727 3.43872 3.59819 3.64007 3.67391 3.70411 3.76560 3.77811 3.80628 3.81715 3.86099 3.91386 3.94181 3.97849 3.98709 4.02570 4.05950 4.13182 4.18565 4.38653 4.44464 4.74918 4.85988 4.98854 4.99150 5.03034 5.05447 5.13931 5.21168 5.34702 5.42949 5.57814 5.81868 5.86716 6.31309 6.43931 6.75975 9.76895 9.79119 23.51684 23.77815 23.78950 23.85298 23.91632 23.98061 23.99707 25.81888 25.84137 26.12446 26.25103 26.64111 26.73649 35.62860 35.69879 49.85362 49.93996 49.99117 66.79523 215.76275 215.78762 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 Cl Cl F O O O N N C C C C C C C H H H H H 0.259889 0.285607 -0.123784 -0.025698 -0.192759 -0.272882 -0.023075 -0.160776 -2.322176 -2.364374 2.257888 1.713821 -0.229644 -0.073554 0.110683 0.196856 0.207735 0.238144 0.238053 0.280047 -0.00000 2.3350 2.9471 1.2974 3.9775 -95.1257 -105.7834 -93.5385 0.3386 1.6594 -1.2994 3.0235 -7.6342 4.6107 0.3386 1.6594 -1.2994 66.0530 14.4632 13.5879 21.0516 50.5017 18.6190 -25.5396 -12.8801 10.6565 13.4123 -3396.6355 -1591.2938 -246.3240 -145.2007 26.7338 5.8398 8.8470 -54.0295 -13.2536 -849.3862 -532.8338 -312.6329 -5.3039 6.7670 19.9875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-08T00:00:00.000 0 Electronic spectrum fluroxypyr CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4633403 RMSD=9.092e-09 PG=C01 [X(C7H5Cl2F1N2O3)] 0 -0.2108174565 2.9976792825 -0.2715979333 0 -3.3648351589 -1.4942526044 -0.3454911345 0 -0.8313703256 -2.685426982 0.6134712433 0 1.7725765502 1.049942509 0.6715254479 0 2.9341962167 -0.4192293546 -1.2417537 0 4.2590805455 -1.517770592 0.2146714824 0 0.4387776557 -0.8318876159 0.6384666704 0 -2.7781649601 1.4605592391 -0.6884375616 0 -1.7244991749 0.7150016856 -0.2718157638 0 0.5783427573 0.4726398197 0.4333796189 0 -0.462231754 1.2852345515 -0.0168341662 0 -1.8466777119 -0.6786361521 -0.0502386866 0 -0.7358264482 -1.3676636704 0.3986813674 0 2.8457194932 0.2055222489 1.0747086115 0 3.4209585993 -0.6859562897 -0.0157878855 0 3.6367011107 0.8833389581 1.3977111075 0 2.5645054563 -0.4389420587 1.9087061383 0 -3.6306556622 1.007491121 -0.9713683335 0 -2.6369233307 2.4227776551 -0.9465089176 0 3.3582240652 -1.0324234071 -1.8611716019 Gaussian 16 8-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C7H5Cl2FN2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.2108,2.9977,-.2716;-3.3648,-1.4943,-.3455;-.8314,-2.6854,.6135;1.7726,1.0499,.6715;2.9342,-.4192,-1.2418;4.2591,-1.5178,.2147;.4388,-.8319,.6385;-2.7782,1.4606,-.6884;-1.7245,.715,-.2718;.5783,.4726,.4334;-.4622,1.2852,-.0168;-1.8467,-.6786,-.0502;-.7358,-1.3677,.3987;2.8457,.2055,1.0747;3.421,-.686,-.0158;3.6367,.8833,1.3977;2.5645,-.4389,1.9087;-3.6307,1.0075,-.9714;-2.6369,2.4228,-.9465;3.3582,-1.0324,-1.8612; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/fl #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 fluroxypyr CONF2 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 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 736 A 646 A 646 959 736 64 64 1241.3170201560 20 20 20 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 -0.0204659017 0.000000 5.489147 0.000000 5.784992 2.959214 0.000000 2.935475 5.822392 4.553778 0.000000 4.744215 6.452655 4.770430 2.677399 0.000000 6.372263 7.644503 5.237858 3.603411 2.254614 0.000000 3.989458 3.984265 2.247111 2.306815 3.151607 3.904453 0.000000 3.021219 3.031948 4.761741 4.767321 6.039109 7.694731 4.167098 0.000000 2.738950 2.752623 3.625511 3.637529 4.891902 6.405089 2.810916 1.356334 0.000000 2.737808 4.474814 3.463107 1.347660 3.025153 4.190155 1.327905 3.674317 2.420562 0.000000 1.749452 4.032204 4.037289 2.350228 3.992662 5.495564 2.392372 2.417713 1.408368 1.394919 0.000000 4.029930 1.748487 2.344903 4.075283 4.933939 6.168842 2.391884 2.418910 1.416422 2.727645 2.403039 0.000000 4.447598 2.735234 1.338568 3.494474 4.130329 5.000549 1.313106 3.654014 2.400945 2.261628 2.699144 1.382128 0.000000 4.353286 6.593724 4.700140 1.423811 2.400862 2.388931 2.657046 6.025934 4.791617 2.371424 3.646887 4.905694 3.969811 0.000000 5.179228 6.841714 4.740902 2.490564 1.345761 1.203111 3.056591 6.594628 5.338911 3.102348 4.354855 5.267754 4.232655 1.521452 0.000000 4.696853 7.596921 5.771896 2.007502 3.026049 2.748139 3.707448 6.770207 5.617662 3.232981 4.354734 5.882497 5.018373 1.090604 2.123020 0.000000 4.926105 6.430565 4.272739 2.091541 3.172138 2.627776 2.507316 6.236777 4.947911 2.636743 3.980154 4.832541 3.746317 1.090856 2.120897 1.777399 0.000000 4.018186 2.592509 4.897485 5.647638 6.723535 8.368487 4.747122 1.006012 2.051428 4.469346 3.320721 2.621847 3.987284 6.839080 7.314791 7.644765 6.983339 0.000000 2.583023 4.029169 5.638024 4.893506 6.261114 8.026900 4.750256 1.006188 2.050421 4.005629 2.624420 3.323636 4.448725 6.249873 6.872292 6.871943 6.587606 1.729496 0.000000 5.613068 6.907250 5.138967 3.642126 0.969270 2.314353 3.848581 6.726480 5.604786 3.906139 4.834150 5.522286 4.688344 3.227160 1.878674 3.790516 3.897972 7.334674 6.979743 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:9;10;11;12;13;14;15;1;2;3;7;8;4;5;6;16;17;18;19;20/rA:20nCl0Cl0F0O0O0O0N0N0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.274,2.9975,0;3.3932,-1.5137,.225;.7862,-2.7482,-.4357;-1.7886,1.0032,-.6207;-2.8124,-.2814,1.4935;-4.2512,-1.4825,.2403;-.4692,-.8867,-.5254;2.8548,1.4673,.3548;1.7674,.7031,.0839;-.5838,.4323,-.4237;.4935,1.2664,-.1242;1.8628,-.7059,-.0252;.7164,-1.4158,-.3288;-2.895,.1419,-.8683;-3.3923,-.6453,.3349;-3.7034,.8002,-1.1885;-2.6821,-.5752,-1.6623;3.723,1.0286,.6112;2.7401,2.4498,.5388;-3.1926,-.8337,2.1934; 0.6479009 0.3455223 0.2420989 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= 646 RedAO= T EigKep= 1.62D-06 NBF= 646 NBsUse= 645 1.00D-06 EigRej= 7.74D-07 NBFU= 645 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= 726 726 726 726 726 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1625.46537056543 -1625.52467485789 -0.059304292452 -1625.52440532854 0.000269529346 -1625.52523613532 -0.000830806781 -1625.52527752542 -0.000041390094 -1625.52528128471 -0.000003759292 -1625.52528213575 -0.000000851047 -1625.52528219547 -0.000000059719 -1625.52528220562 -0.000000010144 -1625.52528220603 -0.000000000410 -1625.52528220595 0.000000000078 -1625.52528220604 -0.000000000095 -1625.52528221 12 1.620560845742e+03 -6.324322071037e+03 1.836939388835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604927150 LenY= 6604384718 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. PT12337.200S Thu Sep 8 02:49:58 2022 -101.57813 -101.57451 -24.71140 -19.19058 -19.18880 -19.13029 -14.36281 -14.33578 -10.32326 -10.31641 -10.30076 -10.27507 -10.25882 -10.25478 -10.25154 -9.49248 -9.48895 -7.25659 -7.25298 -7.24747 -7.24739 -7.24401 -7.24385 -1.25452 -1.13279 -1.11003 -1.04051 -0.99105 -0.96357 -0.89419 -0.88449 -0.79670 -0.79239 -0.74477 -0.67331 -0.66064 -0.64020 -0.60387 -0.59523 -0.55514 -0.52972 -0.52002 -0.50990 -0.50463 -0.50179 -0.49298 -0.48115 -0.45435 -0.44274 -0.43609 -0.42956 -0.42545 -0.40763 -0.38425 -0.37717 -0.35813 -0.35127 -0.35017 -0.34145 -0.33708 -0.31600 -0.29966 -0.25685 -0.25029 -0.03602 -0.03079 -0.02597 -0.01568 -0.00913 -0.00066 0.00156 0.01794 0.02613 0.03550 0.03982 0.04332 0.05199 0.05862 0.06350 0.06576 0.06793 0.07663 0.08535 0.08898 0.09160 0.09854 0.10157 0.10493 0.11267 0.11746 0.12281 0.12765 0.13258 0.13388 0.14400 0.14617 0.15608 0.15675 0.16359 0.17086 0.17134 0.17638 0.17747 0.18187 0.18791 0.19403 0.20102 0.20457 0.20646 0.21364 0.21442 0.21908 0.22691 0.22789 0.23374 0.23862 0.24817 0.24989 0.25521 0.25812 0.26022 0.26348 0.26406 0.27087 0.27438 0.27621 0.28672 0.29084 0.29505 0.30020 0.30134 0.31208 0.31923 0.32221 0.32521 0.33382 0.33927 0.34354 0.35140 0.35418 0.35721 0.36190 0.36673 0.37494 0.37858 0.38415 0.39088 0.39519 0.40435 0.41119 0.41615 0.41810 0.43094 0.43614 0.43782 0.44342 0.44658 0.45135 0.46260 0.46928 0.48003 0.48356 0.49121 0.49816 0.50561 0.51031 0.52477 0.52865 0.53200 0.54304 0.54734 0.55595 0.56631 0.56834 0.58086 0.58649 0.59031 0.59953 0.60277 0.60709 0.61226 0.61919 0.62869 0.63310 0.63949 0.65011 0.65562 0.66007 0.66413 0.68775 0.68914 0.69747 0.69984 0.71378 0.72300 0.73014 0.73684 0.74034 0.74888 0.75703 0.76506 0.77237 0.77643 0.79144 0.79907 0.80906 0.81582 0.82462 0.83703 0.84673 0.86033 0.87392 0.88644 0.90166 0.90544 0.91192 0.92212 0.92470 0.93922 0.94292 0.95786 0.96227 0.97799 0.98720 1.00331 1.00657 1.02097 1.02225 1.03723 1.04265 1.04759 1.06022 1.07360 1.07908 1.08899 1.09271 1.10149 1.10890 1.12076 1.12293 1.13209 1.14028 1.14710 1.14944 1.15675 1.16311 1.17047 1.17646 1.17871 1.18456 1.19412 1.20304 1.21512 1.22849 1.23150 1.23449 1.24622 1.25685 1.26254 1.27573 1.28129 1.28837 1.30427 1.30911 1.32042 1.32564 1.32935 1.33536 1.34715 1.35418 1.37032 1.37364 1.37932 1.38658 1.39010 1.39521 1.41668 1.42452 1.42739 1.43335 1.44203 1.45129 1.45606 1.46778 1.47720 1.47965 1.48167 1.49393 1.50802 1.52800 1.53393 1.54313 1.54770 1.55514 1.56371 1.57239 1.60255 1.60728 1.62072 1.62984 1.64491 1.67213 1.68476 1.68982 1.72212 1.72679 1.74062 1.76237 1.77240 1.79882 1.81130 1.81607 1.82492 1.84260 1.84520 1.87532 1.89975 1.90954 1.92327 1.93139 1.94593 1.96643 1.98036 1.99350 2.01018 2.02799 2.05385 2.06723 2.07294 2.08716 2.08747 2.10668 2.12203 2.13663 2.14661 2.15537 2.15621 2.16876 2.17412 2.18760 2.20013 2.22566 2.22837 2.24989 2.26131 2.27371 2.30077 2.31768 2.33669 2.34931 2.36086 2.36865 2.37045 2.37425 2.40397 2.41903 2.43591 2.46281 2.51664 2.54249 2.56130 2.58730 2.59944 2.61181 2.62957 2.65607 2.66913 2.68473 2.72743 2.73059 2.74203 2.76432 2.78773 2.80189 2.81549 2.82506 2.83690 2.86035 2.87834 2.88981 2.89704 2.90835 2.91135 2.92204 2.92806 2.94759 2.95799 2.96854 2.98992 2.99030 3.01190 3.02695 3.05565 3.06073 3.09209 3.10141 3.10690 3.14007 3.15086 3.16250 3.18765 3.18980 3.20206 3.21597 3.22554 3.22717 3.24089 3.27964 3.30559 3.31831 3.34156 3.35475 3.36590 3.37322 3.39305 3.40297 3.41319 3.41753 3.42910 3.45304 3.46130 3.50093 3.50973 3.51330 3.52611 3.54586 3.57571 3.58226 3.60845 3.61321 3.64730 3.66992 3.67270 3.69357 3.71633 3.73441 3.75458 3.77139 3.78856 3.80240 3.83664 3.86239 3.87288 3.89483 3.91949 3.93635 3.95305 3.98971 3.99810 4.01566 4.07384 4.08309 4.09133 4.11217 4.11717 4.14678 4.15968 4.18328 4.20273 4.20636 4.23158 4.23541 4.28166 4.30012 4.32195 4.32567 4.33219 4.35175 4.39752 4.41413 4.41914 4.45484 4.47013 4.47932 4.52114 4.54665 4.55923 4.56100 4.60404 4.62533 4.63204 4.66765 4.70771 4.73544 4.76686 4.78708 4.79472 4.81343 4.82484 4.84964 4.90630 4.94246 4.96416 5.04024 5.07248 5.09930 5.11066 5.14043 5.15757 5.16147 5.18545 5.20800 5.21681 5.23222 5.25027 5.25327 5.26839 5.28504 5.29197 5.35806 5.36554 5.38248 5.39132 5.41023 5.43652 5.46640 5.47654 5.49641 5.53972 5.54774 5.58808 5.62930 5.63706 5.65545 5.70128 5.71897 5.77461 5.80575 5.84190 5.87531 5.88400 5.94503 5.94991 5.98196 5.99810 6.08289 6.23334 6.31831 6.34220 6.40740 6.44024 6.44399 6.55548 6.61859 6.62969 6.70617 6.76509 6.76917 6.83401 6.85897 6.89685 6.92006 6.93251 7.04076 7.06212 7.10041 7.14820 7.15800 7.19854 7.22032 7.29680 7.32272 7.34490 7.36699 7.37704 7.39906 7.44295 7.45170 7.49724 7.56703 7.58859 7.60282 7.60422 7.64546 7.69367 7.70014 7.74619 7.84941 7.88896 7.94270 8.00013 8.08310 8.12090 8.16604 8.18193 8.24067 8.35281 8.44532 8.47175 8.52985 8.73786 8.84556 10.06255 10.11279 10.23663 10.42500 10.46297 10.55782 10.71093 10.73062 11.05366 11.18256 11.20385 11.51330 14.35335 14.38759 14.39686 14.41831 14.45365 14.46587 14.49858 14.55507 14.68302 14.72753 14.84310 15.02396 15.02777 15.11796 15.21763 19.31381 19.35078 19.38327 19.48909 19.75041 24.32960 24.37976 24.81784 25.03506 25.18366 25.40268 25.58449 26.02514 26.16952 27.07488 27.27023 28.33802 28.51887 36.07885 36.40043 50.16181 50.28385 50.47580 67.03612 216.07420 216.11988 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 Cl Cl F O O O N N C C C C C C C H H H H H -0.414434 -0.353682 -0.495918 -0.652634 -0.542869 -0.723445 -1.034637 -0.793614 -0.626262 0.411587 1.370274 1.526370 0.231803 0.135332 0.894863 0.164971 0.204345 0.217859 0.215342 0.264750 -0.00000 2.2808 2.8738 1.2360 3.8715 -95.4683 -104.9062 -93.0862 -0.0872 1.5088 -1.2533 2.3520 -7.0860 4.7340 -0.0872 1.5088 -1.2533 65.4611 11.6721 13.5160 20.5928 50.4585 17.6019 -24.8384 -12.5640 9.9721 13.0977 -3400.1200 -1584.0789 -244.7813 -142.1162 24.8045 2.0732 8.7587 -53.8302 -13.0180 -844.3784 -532.5689 -310.8318 -4.7077 6.2855 18.9932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO APULGAR 2022-09-08T00:00:00.000 0 Single Point fluroxypyr CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.5252822 RMSD=8.222e-09 Dipole=-0.8431873,1.0907535,-0.6475563 Quadrupole=1.5899051,-5.0448085,3.4549035,-0.0122554,0.9943442,1.668783 PG=C01[X(C7H5Cl2F1N2O3)] 0 -0.2108174565 2.9976792825 -0.2715979333 0 -3.3648351589 -1.4942526044 -0.3454911345 0 -0.8313703256 -2.685426982 0.6134712433 0 1.7725765502 1.049942509 0.6715254479 0 2.9341962167 -0.4192293546 -1.2417537 0 4.2590805455 -1.517770592 0.2146714824 0 0.4387776557 -0.8318876159 0.6384666704 0 -2.7781649601 1.4605592391 -0.6884375616 0 -1.7244991749 0.7150016856 -0.2718157638 0 0.5783427573 0.4726398197 0.4333796189 0 -0.462231754 1.2852345515 -0.0168341662 0 -1.8466777119 -0.6786361521 -0.0502386866 0 -0.7358264482 -1.3676636704 0.3986813674 0 2.8457194932 0.2055222489 1.0747086115 0 3.4209585993 -0.6859562897 -0.0157878855 0 3.6367011107 0.8833389581 1.3977111075 0 2.5645054563 -0.4389420587 1.9087061383 0 -3.6306556622 1.007491121 -0.9713683335 0 -2.6369233307 2.4227776551 -0.9465089176 0 3.3582240652 -1.0324234071 -1.8611716019