Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_trans CONF4 octanol EM64L-G16RevC.01 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 94 94 554 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H12BrCl2N3O)] C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 364.9685999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2597,-4.2449,1.1776;.7783,1.2671,2.3591;3.7814,3.1625,-1.6164;-1.3523,-.9792,-.9722;-2.2943,1.6971,-.3286;-1.7486,2.9058,-.1732;-2.8787,2.8012,-2.1019;-.8761,-.2653,.1612;-.5651,-1.3488,1.2295;-1.1414,-2.6092,.6001;-2.0307,.6411,.6149;-.9599,-2.3335,-.8773;.3331,.5679,-.2448;1.1058,1.2984,.6559;.6706,.6803,-1.5909;2.1657,2.0932,.2498;1.7237,1.4653,-2.0284;-2.9583,1.6457,-1.4874;2.4653,2.1697,-1.0985;-2.1269,3.5339,-1.2559;-1.0148,-1.1287,2.1963;.51,-1.4494,1.3769;-2.1993,-2.7286,.8387;-1.8133,1.1072,1.5721;-2.9307,.038,.7392;.0827,-2.4771,-1.1876;-1.602,-2.9301,-1.5241;.0933,.1443,-2.3298;2.7437,2.6463,.977;1.9526,1.5241,-3.0835;-3.4836,.7681,-1.8291;-1.8557,4.5618,-1.4415; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502299/Gau-39198.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502299/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 bromuconazole_trans CONF4 octanol 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 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9459 1.7346 1.7281 1.4217 1.4131 1.3353 1.4404 1.3365 1.3076 1.3111 1.3483 1.553 1.5364 1.5236 1.522 1.0888 1.0899 1.5139 1.0911 1.0866 1.0905 1.0972 1.0894 1.3935 1.3923 1.3857 1.3845 1.0801 1.3833 1.0811 1.3824 1.0812 1.0783 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.553 120.8369 109.8012 129.0977 102.7259 102.6385 105.3753 106.2563 109.1489 111.0357 113.9522 110.6377 102.5591 112.7727 110.7869 112.2242 110.6727 107.8209 113.6894 112.8564 106.4038 101.9701 111.5509 110.4625 112.1233 107.4055 109.2108 111.2769 109.1256 107.5728 101.9325 111.7366 108.7446 111.4727 114.1446 108.6928 123.6742 119.6149 116.6298 121.3675 116.2638 122.3672 122.3923 119.4627 118.1441 118.886 120.3485 120.7649 118.9717 120.0186 121.0091 110.0136 123.2307 126.7506 119.2661 119.9826 120.7512 114.8169 121.824 123.358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 -18.9977 -136.8997 103.7669 39.0817 -80.0643 159.9591 175.1614 0.5523 -94.9215 27.623 144.0014 78.5383 -158.9172 -42.5388 -0.6843 -179.9051 -174.718 6.0613 -0.2575 179.3762 0.4838 179.6703 -0.136 -179.7634 -8.8332 -129.7496 109.2942 105.8 -15.1164 -136.0726 -128.4642 110.6194 -10.3368 -68.8531 170.8263 52.2732 177.0649 56.7443 -61.8088 49.5021 -70.8185 170.6284 -174.4009 8.9861 -56.9253 126.4617 69.0202 -107.5928 152.6592 30.8823 -87.0194 -86.0479 152.1752 34.2735 34.4511 -87.3257 154.7725 -165.0384 -45.7058 77.9183 -42.6895 76.6431 -159.7328 75.9888 -164.6786 -41.0545 2.379 -177.1643 179.0851 -0.4582 177.3257 -2.3211 0.4786 -179.1682 -179.2836 0.4353 0.2816 -179.9996 -0.3219 179.9609 179.3293 -0.3879 179.7774 -0.103 0.0598 -179.8206 -179.7572 0.1224 -0.0429 179.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 554 A 908 576 2283.0386517692 32 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= 554 RedAO= T EigKep= 2.19D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.87D-07 NBFU= 551 Berny optimization. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00421 0.00517 0.01042 0.01143 0.01585 0.01766 0.02211 0.02262 0.02271 0.02295 0.02307 0.02308 0.02316 0.02635 0.02652 0.03118 0.03604 0.03706 0.04091 0.04901 0.04921 0.05249 0.05280 0.05516 0.05672 0.06012 0.06154 0.06586 0.06915 0.07503 0.08679 0.09455 0.09957 0.10785 0.11007 0.12923 0.13331 0.15113 0.15483 0.15740 0.16000 0.16005 0.16017 0.16177 0.19575 0.20771 0.21797 0.22381 0.22990 0.23494 0.23804 0.24440 0.24882 0.25006 0.25827 0.26220 0.27317 0.29384 0.29660 0.29934 0.32254 0.33252 0.34045 0.34684 0.34798 0.34874 0.34895 0.34987 0.35335 0.35853 0.35866 0.36052 0.36116 0.36309 0.38047 0.39247 0.40613 0.41193 0.43684 0.46065 0.47995 0.48496 0.48962 0.50148 0.52924 0.55512 0.57804 0.59656 0.65900 -8.99161533e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.74866 3.34327 3.33017 2.73444 2.70518 2.57199 2.74923 2.54293 2.49605 2.50478 2.57394 2.95151 2.91485 2.89682 2.88955 2.05826 2.05789 2.87200 2.05563 2.05410 2.06031 2.07225 2.05882 2.64722 2.64279 2.62970 2.62764 2.04323 2.62374 2.04369 2.62290 2.04539 2.03738 2.03989 1.90384 2.11595 1.91130 2.25245 1.79387 1.79691 1.83565 1.83835 1.91081 1.93917 1.98366 1.94686 1.79648 1.96047 1.92604 1.96114 1.92844 1.89065 1.98221 1.96699 1.82875 1.79380 1.95970 1.93654 1.95980 1.87577 1.89382 1.94057 1.89118 1.90155 1.77745 1.93669 1.88549 1.94724 1.99523 1.91671 2.16302 2.08320 2.03629 2.12403 2.02217 2.13695 2.13652 2.06835 2.07831 2.06877 2.10282 2.11159 2.07130 2.10303 2.10884 1.92283 2.14285 2.21751 2.07666 2.09001 2.11651 1.99982 2.12707 2.15628 -0.35311 -2.40328 1.78447 0.68569 -1.38867 2.79252 3.06788 0.00814 -1.63659 0.50288 2.55665 1.40560 -2.73812 -0.68434 -0.00947 3.13274 -3.06092 0.08129 -0.00438 3.13162 0.00629 -3.13595 -0.00105 -3.13695 -0.12367 -2.23704 1.93446 1.85680 -0.25657 -2.36826 -2.21352 1.95630 -0.15539 -1.10723 3.07356 0.98425 -3.08600 1.09479 -0.99452 0.96425 -1.13815 3.05573 -3.03979 0.14249 -0.99315 2.18913 1.21570 -1.88521 2.64771 0.51751 -1.56450 -1.52257 2.63042 0.54840 0.59127 -1.53893 2.66224 -2.87538 -0.80853 1.37942 -0.73491 1.33194 -2.76330 1.36316 -2.85317 -0.66522 0.02208 -3.11065 3.12400 -0.00874 3.11134 -0.02476 0.00752 -3.12858 -3.12761 0.00872 0.00561 -3.14125 -0.00322 -3.14023 3.13285 -0.00416 3.13917 -0.00088 0.00286 -3.13718 -3.14031 -0.00028 -0.00332 3.13671 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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-0.00004 -0.00007 -0.00008 0.00005 0.00003 0.00004 -0.00005 -0.00002 -0.00004 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00005 0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 0.00008 0.00008 0.00001 -0.00011 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 0.00001 -0.00008 0.00016 -0.00003 0.00011 0.00010 -0.00006 -0.00005 -0.00008 -0.00001 0.00002 -0.00008 -0.00008 0.00002 0.00013 0.00003 0.00000 -0.00001 -0.00005 -0.00005 0.00008 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00007 0.00009 -0.00003 0.00000 0.00003 -0.00003 -0.00000 0.00003 0.00038 0.00039 0.00039 -0.00022 -0.00018 -0.00027 -0.00011 0.00024 0.00028 0.00019 0.00031 -0.00014 -0.00023 -0.00011 -0.00038 -0.00002 -0.00001 0.00035 -0.00002 -0.00015 0.00034 -0.00004 -0.00020 -0.00007 -0.00039 -0.00039 -0.00053 -0.00035 -0.00035 -0.00048 -0.00039 -0.00039 -0.00052 0.00013 0.00017 0.00004 0.00011 0.00014 0.00002 0.00014 0.00017 0.00005 0.00009 0.00006 0.00010 0.00007 0.00005 0.00003 0.00031 0.00024 0.00039 0.00030 0.00023 0.00038 0.00045 0.00037 0.00053 0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00014 -0.00015 -0.00012 0.00011 0.00005 0.00013 0.00007 -0.00002 0.00003 -0.00004 0.00001 -0.00011 -0.00008 -0.00005 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 -0.00001 -0.00005 -0.00004 0.00005 0.00004 0.00005 0.00004 3.74851 3.34324 3.33017 2.73439 2.70511 2.57192 2.74928 2.54296 2.49609 2.50473 2.57392 2.95147 2.91488 2.89682 2.88956 2.05824 2.05789 2.87205 2.05564 2.05411 2.06027 2.07223 2.05882 2.64721 2.64275 2.62965 2.62762 2.04323 2.62372 2.04370 2.62286 2.04538 2.03738 2.03988 1.90392 2.11603 1.91131 2.25234 1.79388 1.79694 1.83566 1.83839 1.91080 1.93915 1.98367 1.94684 1.79647 1.96046 1.92596 1.96115 1.92836 1.89081 1.98218 1.96710 1.82885 1.79374 1.95965 1.93646 1.95979 1.87580 1.89374 1.94049 1.89121 1.90168 1.77748 1.93669 1.88548 1.94719 1.99518 1.91679 2.16303 2.08318 2.03630 2.12405 2.02217 2.13693 2.13653 2.06830 2.07835 2.06877 2.10283 2.11157 2.07127 2.10308 2.10883 1.92281 2.14277 2.21760 2.07663 2.09001 2.11654 1.99979 2.12707 2.15631 -0.35273 -2.40289 1.78486 0.68547 -1.38885 2.79225 3.06777 0.00838 -1.63631 0.50306 2.55696 1.40546 -2.73834 -0.68445 -0.00985 3.13272 -3.06093 0.08164 -0.00440 3.13147 0.00663 -3.13599 -0.00125 -3.13702 -0.12406 -2.23743 1.93393 1.85645 -0.25692 -2.36874 -2.21390 1.95592 -0.15591 -1.10709 3.07373 0.98430 -3.08589 1.09493 -0.99450 0.96439 -1.13798 3.05578 -3.03970 0.14255 -0.99305 2.18920 1.21575 -1.88519 2.64803 0.51775 -1.56411 -1.52227 2.63064 0.54878 0.59172 -1.53855 2.66277 -2.87538 -0.80853 1.37944 -0.73492 1.33192 -2.76329 1.36302 -2.85332 -0.66535 0.02219 -3.11061 3.12413 -0.00867 3.11132 -0.02473 0.00748 -3.12857 -3.12772 0.00864 0.00556 -3.14126 -0.00323 -3.14024 3.13278 -0.00422 3.13915 -0.00089 0.00281 -3.13722 -3.14026 -0.00024 -0.00327 3.13675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001683 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.901746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9837 1.7692 1.7622 1.447 1.4315 1.361 1.4548 1.3457 1.3209 1.3255 1.3621 1.5619 1.5425 1.5329 1.5291 1.0892 1.089 1.5198 1.0878 1.087 1.0903 1.0966 1.0895 1.4009 1.3985 1.3916 1.3905 1.0812 1.3884 1.0815 1.388 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.0821 121.2353 109.5093 129.0561 102.7813 102.9556 105.1748 105.3296 109.4813 111.1062 113.6554 111.5466 102.9309 112.3264 110.354 112.3653 110.4914 108.3265 113.5724 112.7001 104.7798 102.7772 112.2824 110.9553 112.2883 107.474 108.5082 111.1863 108.3568 108.9509 101.8404 110.9642 108.0308 111.5685 114.3182 109.8192 123.9321 119.3587 116.6708 121.6982 115.8617 122.4384 122.4134 118.5078 119.0781 118.5316 120.4824 120.9852 118.6768 120.4949 120.8278 110.1698 122.7761 127.0541 118.9839 119.7488 121.2673 114.5813 121.8723 123.5455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 -20.2319 -137.6978 102.2424 39.2874 -79.5652 159.9998 175.7768 0.4662 -93.7698 28.8126 146.4853 80.5349 -156.8827 -39.21 -0.5426 179.4926 -175.3778 4.6574 -0.251 179.4287 0.3604 -179.6766 -0.0602 -179.7338 -7.086 -128.1729 110.8362 106.3866 -14.7003 -135.6912 -126.8251 112.0879 -8.903 -63.4394 176.102 56.3937 -176.8146 62.7268 -56.9815 55.2474 -65.2112 175.0804 -174.167 8.1639 -56.9031 125.4278 69.6542 -108.0148 151.7027 29.6514 -89.6393 -87.2369 150.7119 31.4212 33.8772 -88.1741 152.5353 -164.7471 -46.3253 79.0348 -42.1073 76.3145 -158.3254 78.1036 -163.4746 -38.1145 1.2653 -178.2274 178.9919 -0.5008 178.2665 -1.4186 0.4307 -179.2544 -179.199 0.4996 0.3213 -179.9801 -0.1845 -179.9217 179.4989 -0.2384 179.861 -0.0502 0.164 -179.7472 -179.9266 -0.016 -0.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445897882 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 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4.588517 5.240483 6.531956 2.192836 1.088991 2.165602 3.383234 2.861368 2.590942 2.895370 3.652627 4.060251 4.638301 5.501474 4.786463 6.330501 1.765820 0.000000 2.493862 5.284051 8.802236 2.694327 4.600889 5.815807 6.273273 2.925762 2.186954 1.087794 3.450879 2.162310 4.336850 5.258206 5.105083 6.571981 6.447075 4.971000 7.063982 6.639704 2.418272 3.044847 0.000000 5.706764 2.742635 6.779366 3.342059 2.061006 2.549508 4.217051 2.184637 2.834713 3.982184 1.086984 4.363407 2.844264 3.058860 4.023470 4.304226 5.044413 3.327445 5.140347 3.787359 2.535130 3.493140 4.057698 0.000000 5.097340 4.238717 7.859173 2.562282 2.076592 3.273078 3.976157 2.151086 2.746760 3.197713 1.090271 3.505955 3.469926 4.250274 4.381129 5.557148 5.657616 2.739118 6.135360 4.140753 2.601722 3.759628 2.908220 1.771996 0.000000 3.006528 5.257931 6.745439 2.091663 4.856693 5.752694 6.089642 2.772583 2.767067 2.176605 4.187210 1.096589 3.193125 4.325996 3.203990 5.213398 4.311951 5.109874 5.188219 6.375365 3.825311 2.829731 3.066500 4.933577 4.381540 0.000000 3.334392 6.260969 8.165337 2.049808 4.776838 5.943890 5.788034 3.260593 3.358805 2.204647 4.204893 1.089482 4.221732 5.503692 4.276415 6.550481 5.541454 4.681929 6.546424 6.406166 4.182705 3.909914 2.447112 5.141900 3.990521 1.788750 0.000000 5.620168 4.908470 4.867308 2.272627 3.493930 3.905278 4.091136 2.694043 3.904191 4.183207 3.668458 3.041083 2.137353 3.364064 1.081233 3.857261 2.136320 3.621585 3.368070 4.195536 4.820153 4.043666 4.861272 4.411288 4.339668 2.811194 3.594680 0.000000 7.508402 2.791075 2.865741 5.853299 5.481868 4.887646 6.773430 4.741466 5.212831 6.556242 5.251212 6.501100 3.422686 2.152422 3.857510 1.081475 3.401815 6.564696 2.154842 5.787503 5.506051 4.674470 7.346763 4.852018 6.287556 6.158841 7.526213 4.938707 0.000000 7.482005 5.623121 2.880380 4.681708 5.174908 4.944285 5.368435 4.683523 5.774237 6.335729 5.555949 5.312773 3.420337 3.856094 2.152317 3.401675 1.082373 5.413124 2.153546 5.050697 6.635506 5.550359 7.150056 5.988114 6.447057 4.764450 5.915990 2.465264 4.298706 0.000000 6.628210 6.133607 7.986096 2.865370 2.131661 3.236674 2.154401 3.475020 4.698462 4.693721 2.855900 4.063877 4.290081 5.424668 4.374596 6.403175 5.525246 1.078136 6.426807 3.160250 5.021378 5.584360 4.486907 3.808664 2.701679 4.849231 4.068197 3.843927 7.323371 5.920510 0.000000 9.399062 5.992224 6.185166 5.526387 3.136900 2.101339 2.155331 5.230358 6.707702 7.514383 4.479270 6.940613 4.844699 5.150291 4.722705 5.362550 4.944511 3.144936 5.253067 1.079462 6.927041 7.174535 7.689540 4.638449 5.176164 7.267779 7.400421 4.887165 5.949952 5.267989 4.174017 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3813,-.9612,-.2727;.6308,-1.0509,2.6156;4.2423,-2.9443,-.9075;-.9891,1.2241,-1.0654;.994,2.6157,.4659;2.2754,2.3477,.8383;2.2388,3.8687,-.8296;-.5423,.6753,.1967;-1.7965,-.0319,.8019;-2.9138,.369,-.1621;-.1272,1.8935,1.047;-2.1758,.5392,-1.4797;.6394,-.2703,-.0467;1.2306,-1.056,.9511;1.2117,-.3387,-1.3209;2.3261,-1.8775,.7032;2.3069,-1.1474,-1.6036;.9956,3.5179,-.5325;2.8527,-1.9109,-.5811;2.9813,3.1243,.0363;-1.9975,.2855,1.8242;-1.6602,-1.1123,.7993;-3.4009,1.2956,.1336;.1635,1.5917,2.05;-.9783,2.5715,1.1139;-1.932,-.429,-1.9332;-2.6919,1.1673,-2.2051;.7864,.265,-2.1107;2.7575,-2.4712,1.4975;2.726,-1.1755,-2.6012;.0908,3.8773,-.9958;4.0594,3.1588,.0798; 0.2848366 0.1465278 0.1180579 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= 561 561 561 561 561 MxSgAt= 32 MxSgA2= 32. 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= 554 RedAO= T EigKep= 2.36D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.62D-07 NBFU= 551 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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 -1.71188250e+00 1.95409957e-01 4.07329611e-02 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 35 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003556203 -0.009149917 0.003568834 -0.001501574 0.000912024 0.015267322 0.011700270 0.008837953 -0.004580878 -0.008472127 0.002194752 -0.012225569 -0.004528139 -0.011079591 0.003109999 0.010298403 0.010220170 0.012013412 -0.004730129 0.006521217 -0.013124739 0.003517582 0.005069413 0.007658314 0.001386932 -0.000513927 0.005847548 -0.005091991 0.003814339 -0.000450452 -0.003312954 -0.003953552 0.008059799 0.001467201 -0.010379354 -0.004043316 0.000561339 -0.000874335 -0.000834150 0.001953953 0.000117836 -0.005492066 -0.001665076 -0.002186130 -0.004341737 0.003220581 0.002681320 0.003074204 0.000057738 -0.000572451 -0.005193939 -0.008228217 -0.013799145 -0.003593335 -0.005796442 -0.004365850 0.002657664 0.003016801 0.016738639 -0.005486125 -0.000362229 0.000437720 -0.000054023 -0.000178980 -0.000086922 -0.000790685 0.001625691 -0.001063226 -0.000167162 0.001082695 0.000610486 -0.000312907 0.000254755 -0.001185122 -0.001530951 0.000913026 0.001097805 0.000344700 -0.001149132 0.000500033 -0.000351926 -0.001369168 -0.001060862 0.000773720 0.000190059 0.000263841 0.000402780 0.000685156 0.000514819 -0.000867747 0.000687520 -0.000726675 0.000682926 0.000210254 0.000464692 -0.000019515 0.016738639 0.005334290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.92381600814 -4236.92382170677 -0.000005698632 -4236.92382175185 -0.000000045073 -4236.92382178868 -0.000000036831 -4236.92382179187 -0.000000003194 -4236.92382179239 -0.000000000517 -4236.92382179254 -0.000000000151 -4236.92382179259 -0.000000000049 -4236.92382179279 -0.000000000207 -4236.92382179 9 4.228532958486e+03 -1.457910925579e+04 3.857622725164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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) PT111069.800S Sun Jul 4 13:45:36 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.090382 0.097206 0.402691 -0.080704 0.091384 -0.088719 -0.250297 0.428231 -0.417020 0.063280 -0.916710 -0.361500 0.835312 -0.503008 -0.667302 -0.311064 -1.102431 0.018254 0.531805 -0.091870 0.216310 0.214370 0.237384 0.226550 0.222837 0.192637 0.201418 0.181097 0.191734 0.177561 0.182789 0.168159 -0.00000 -482.82547 -101.56568 -101.56336 -62.47840 -56.29863 -56.29489 -56.29484 -19.14793 -14.40681 -14.34524 -14.31415 -10.26515 -10.25536 -10.25047 -10.24224 -10.23947 -10.23174 -10.22675 -10.22324 -10.20919 -10.20133 -10.19393 -10.19251 -10.19115 -9.48063 -9.47791 -8.68794 -7.24511 -7.24244 -7.23551 -7.23510 -7.23280 -7.23242 -6.51891 -6.50660 -6.50646 -2.62984 -2.62639 -2.62628 -2.61651 -2.61650 -1.08988 -1.06665 -0.91985 -0.91321 -0.88343 -0.85478 -0.83905 -0.83578 -0.80188 -0.76116 -0.74883 -0.74100 -0.70960 -0.63930 -0.63450 -0.62645 -0.60921 -0.60578 -0.58472 -0.55221 -0.53095 -0.51350 -0.50781 -0.49035 -0.47906 -0.47525 -0.46719 -0.45923 -0.44586 -0.43912 -0.43381 -0.42813 -0.41501 -0.41092 -0.40392 -0.38904 -0.38340 -0.37081 -0.36657 -0.35930 -0.35145 -0.34220 -0.33141 -0.32971 -0.32437 -0.30586 -0.29487 -0.29109 -0.28854 -0.28376 -0.27608 -0.26944 -0.25578 -0.03806 -0.03611 -0.02746 -0.01219 -0.01021 0.00049 0.00870 0.01428 0.01800 0.02323 0.02793 0.03332 0.03582 0.03660 0.04245 0.04740 0.05090 0.05600 0.06160 0.06290 0.06462 0.06623 0.07061 0.07315 0.07715 0.08051 0.08722 0.09161 0.09331 0.09715 0.10153 0.10448 0.10693 0.11113 0.11391 0.11740 0.12118 0.12520 0.12843 0.13223 0.13461 0.13925 0.14254 0.14570 0.14662 0.15249 0.15528 0.15994 0.16432 0.16746 0.17294 0.17642 0.17988 0.18095 0.18281 0.18501 0.19014 0.19170 0.19395 0.19864 0.20166 0.20417 0.20812 0.21541 0.21923 0.22204 0.22356 0.22579 0.22664 0.23099 0.23444 0.23556 0.23923 0.24073 0.24706 0.24978 0.25478 0.25587 0.26013 0.26480 0.26724 0.27196 0.27328 0.27659 0.28196 0.28457 0.28745 0.29028 0.29642 0.30234 0.30384 0.30904 0.31346 0.31932 0.32424 0.32458 0.32664 0.33137 0.33297 0.34287 0.34693 0.34910 0.36082 0.37145 0.37324 0.38470 0.39626 0.40063 0.41154 0.41426 0.41961 0.42628 0.43033 0.44042 0.44190 0.44937 0.45878 0.46090 0.46581 0.47228 0.47803 0.48347 0.48829 0.49607 0.51092 0.51195 0.52463 0.53039 0.54441 0.54795 0.55028 0.56207 0.57574 0.57917 0.58498 0.59347 0.59906 0.60239 0.60999 0.61266 0.61489 0.62615 0.63260 0.63387 0.64035 0.64514 0.65830 0.65908 0.67068 0.67367 0.68215 0.68536 0.69018 0.69691 0.69943 0.70356 0.70567 0.71717 0.72189 0.72505 0.73206 0.73597 0.74158 0.75510 0.75889 0.76395 0.77349 0.78324 0.79302 0.79394 0.79800 0.80964 0.82384 0.83652 0.84323 0.85447 0.85932 0.86150 0.86873 0.87803 0.88023 0.88922 0.89069 0.89630 0.89965 0.90317 0.90874 0.92059 0.92233 0.92947 0.94102 0.94463 0.95590 0.95682 0.96868 0.97180 0.98129 0.99539 1.00219 1.00674 1.01471 1.02545 1.03408 1.03565 1.05548 1.06471 1.09343 1.10683 1.11561 1.12229 1.12873 1.14273 1.15099 1.16397 1.17577 1.19325 1.20712 1.21646 1.22892 1.23724 1.25320 1.27060 1.27587 1.28623 1.29565 1.31414 1.32228 1.33161 1.34502 1.35965 1.36813 1.38178 1.39685 1.41117 1.43316 1.45925 1.47233 1.48848 1.50251 1.51733 1.52889 1.54238 1.55663 1.56034 1.56959 1.57343 1.58320 1.58893 1.59435 1.60485 1.61513 1.62343 1.62764 1.65426 1.66949 1.68213 1.68505 1.69632 1.70126 1.70763 1.72145 1.74179 1.74355 1.75127 1.75800 1.76464 1.76828 1.78947 1.79169 1.80251 1.81341 1.82751 1.83743 1.84396 1.86160 1.87346 1.88247 1.88624 1.91329 1.92231 1.93985 1.94603 1.96367 1.96671 1.97550 1.97987 1.99362 1.99915 2.02032 2.03857 2.04083 2.06625 2.07597 2.08574 2.10637 2.11067 2.12198 2.14337 2.16868 2.19032 2.19950 2.21524 2.23091 2.24803 2.24964 2.26909 2.27130 2.28001 2.29818 2.30350 2.31870 2.32361 2.33316 2.34336 2.36481 2.39485 2.40173 2.40913 2.43124 2.43707 2.45500 2.47580 2.48132 2.50758 2.51846 2.52755 2.54524 2.55687 2.56856 2.57933 2.59537 2.59925 2.61704 2.62754 2.63284 2.66892 2.68210 2.69585 2.70493 2.71867 2.73075 2.75097 2.75463 2.76981 2.77208 2.78988 2.79286 2.80671 2.82115 2.82843 2.83780 2.84352 2.85703 2.86312 2.86668 2.86871 2.89425 2.90568 2.92355 2.93480 2.94759 2.95573 2.96678 2.99839 3.01521 3.05069 3.07011 3.09691 3.10086 3.12117 3.13218 3.14045 3.17351 3.19154 3.20970 3.24879 3.25620 3.26606 3.30292 3.36857 3.38746 3.43962 3.52199 3.54430 3.56003 3.57520 3.66273 3.67789 3.69968 3.76380 3.80046 3.80483 3.82919 3.84793 3.87464 3.88555 3.95094 4.00382 4.05305 4.07568 4.08731 4.11116 4.15885 4.16831 4.17680 4.19210 4.19775 4.31015 4.33803 4.35703 4.39873 4.46832 4.57669 4.64619 4.81158 4.82964 5.09172 5.20731 5.44363 5.48242 5.65589 6.76089 7.59180 7.60406 7.72614 9.77773 9.84465 23.52127 23.77346 23.78531 23.88092 23.88563 23.89899 23.92789 23.94434 23.95599 23.96699 24.03854 24.07052 24.15670 25.83828 25.95054 26.11116 26.32699 26.60364 26.79036 35.47923 35.54194 35.68038 48.02309 49.98301 215.77046 215.85081 289.78916 289.80216 289.944231020 .83436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.105102 0.166774 0.405829 -0.084559 0.080266 -0.114981 -0.255092 0.485605 -0.497819 0.103962 -0.939780 -0.388336 0.852836 -0.545231 -0.679238 -0.235584 -1.165407 0.036787 0.521437 -0.088034 0.217831 0.215536 0.236600 0.225231 0.225863 0.196497 0.205377 0.185509 0.195416 0.181060 0.186746 0.174002 -0.00000 -1.69331259e+00 1.41645833e-01 1.02181052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3040 0.3600 0.2597 4.3268 -158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596 -6.2210 -4.6530 10.8740 -15.6224 0.5022 4.6596 -104.1361 -77.1345 -16.1417 -109.7526 8.0283 5.1405 -55.7759 -19.6006 31.9439 6.0106 -6199.9698 -3697.3542 -1259.3989 112.8693 63.6965 -136.4932 93.9066 14.7576 21.0658 -1638.5032 -1219.4443 -821.9104 7.1401 109.9603 -36.5336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4236.9238218 5.502E-9 1.594E-5 3.0018906,-7.2606485,4.2587579,7.9067782,-6.5970901,7.1017528 C01 [X(C13H12Br1Cl2N3O1)] -0.5832121 -1.5040107 0.5437165 -0.000004754 0.000016435 0.000007000 -0.000006832 0.000001978 -0.000000938 0.000006310 0.000008174 0.000010786 0.000025210 -0.000014157 0.000003666 -0.000023449 0.000057123 0.000011722 -0.000006727 -0.000039423 -0.000017931 -0.000011529 -0.000010845 0.000044077 -0.000002518 -0.000001660 -0.000004057 -0.000006287 0.000011373 0.000018022 0.000016014 -0.000033618 0.000009207 -0.000017729 -0.000023868 0.000015811 -0.000002175 0.000016594 -0.000015750 -0.000001286 0.000004753 -0.000001137 0.000000653 0.000006195 -0.000008219 0.000012903 0.000003416 0.000011477 -0.000006336 0.000003013 0.000013245 0.000013354 0.000008796 0.000007715 0.000042357 0.000008633 -0.000063106 -0.000029552 -0.000020253 0.000008654 0.000000414 -0.000015454 -0.000035878 -0.000009261 0.000002259 -0.000006399 -0.000002632 0.000001706 -0.000010281 -0.000004895 0.000007276 -0.000007072 0.000000865 0.000000386 -0.000004333 0.000004083 0.000005601 -0.000019329 0.000001741 0.000002731 0.000011142 0.000002922 -0.000000656 0.000006873 0.000003228 -0.000000946 0.000006164 -0.000005775 0.000005555 0.000005372 0.000009801 -0.000000008 0.000010887 0.000002838 -0.000007557 -0.000001244 -0.000000957 -0.000003552 -0.000006145 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-4.2714,1.0932;.8517,1.2503,2.4386;3.9631,3.0812,-1.5623;-1.3745,-.9119,-.9847;-2.357,1.7011,-.3361;-1.8072,2.9455,-.2946;-3.107,2.7162,-2.1262;-.8614,-.2214,.1788;-.5674,-1.3441,1.224;-1.1418,-2.5933,.555;-2.0118,.6906,.652;-.98,-2.2867,-.9247;.3768,.5923,-.2144;1.1818,1.2829,.7007;.7207,.7081,-1.5651;2.2789,2.0421,.3054;1.809,1.4589,-1.9954;-3.121,1.5838,-1.4375;2.5785,2.12,-1.0481;-2.2891,3.5143,-1.385;-1.029,-1.1417,2.1896;.506,-1.451,1.3733;-2.188,-2.7522,.8073;-1.7498,1.2088,1.5709;-2.8896,.07,.8335;.0595,-2.4112,-1.2509;-1.6422,-2.8563,-1.5759;.1119,.1971,-2.2982;2.8792,2.5623,1.0393;2.0463,1.5282,-3.0492;-3.6522,.679,-1.6858;-2.0487,4.5326,-1.6506; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_trans CONF4 octanol EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-4.2714,1.0932;.8517,1.2503,2.4386;3.9631,3.0812,-1.5623;-1.3745,-.9119,-.9847;-2.357,1.7011,-.3361;-1.8072,2.9455,-.2946;-3.107,2.7162,-2.1262;-.8614,-.2214,.1788;-.5674,-1.3441,1.224;-1.1418,-2.5933,.555;-2.0118,.6906,.652;-.98,-2.2867,-.9247;.3768,.5923,-.2144;1.1818,1.2829,.7007;.7207,.7081,-1.5651;2.2789,2.0421,.3054;1.809,1.4589,-1.9954;-3.121,1.5838,-1.4375;2.5785,2.12,-1.0481;-2.2891,3.5143,-1.385;-1.029,-1.1417,2.1896;.506,-1.451,1.3733;-2.188,-2.7522,.8073;-1.7498,1.2088,1.5709;-2.8896,.07,.8335;.0595,-2.4112,-1.2509;-1.6422,-2.8563,-1.5759;.1119,.1971,-2.2982;2.8792,2.5623,1.0393;2.0463,1.5282,-3.0492;-3.6522,.679,-1.6858;-2.0487,4.5326,-1.6506; Optimization bromuconazole_trans CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9837 1.7692 1.7622 1.447 1.4315 1.361 1.4548 1.3457 1.3209 1.3255 1.3621 1.5619 1.5425 1.5329 1.5291 1.0892 1.089 1.5198 1.0878 1.087 1.0903 1.0966 1.0895 1.4009 1.3985 1.3916 1.3905 1.0812 1.3884 1.0815 1.388 1.0824 1.0781 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.0821 121.2353 109.5093 129.0561 102.7813 102.9556 105.1748 105.3296 109.4813 111.1062 113.6554 111.5466 102.9309 112.3264 110.354 112.3653 110.4914 108.3265 113.5724 112.7001 104.7798 102.7772 112.2824 110.9553 112.2883 107.474 108.5082 111.1863 108.3568 108.9509 101.8404 110.9642 108.0308 111.5685 114.3182 109.8192 123.9321 119.3587 116.6708 121.6982 115.8617 122.4384 122.4134 118.5078 119.0781 118.5316 120.4824 120.9852 118.6768 120.4949 120.8278 110.1698 122.7761 127.0541 118.9839 119.7488 121.2673 114.5813 121.8723 123.5455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 -20.2319 -137.6978 102.2424 39.2874 -79.5652 159.9998 175.7768 0.4662 -93.7698 28.8126 146.4853 80.5349 -156.8827 -39.21 -0.5426 179.4926 -175.3778 4.6574 -0.251 179.4287 0.3604 -179.6766 -0.0602 -179.7338 -7.086 -128.1729 110.8362 106.3866 -14.7003 -135.6912 -126.8251 112.0879 -8.903 -63.4394 176.102 56.3937 -176.8146 62.7268 -56.9815 55.2474 -65.2112 175.0804 -174.167 8.1639 -56.9031 125.4278 69.6542 -108.0148 151.7027 29.6514 -89.6393 -87.2369 150.7119 31.4212 33.8772 -88.1741 152.5353 -164.7471 -46.3253 79.0348 -42.1073 76.3145 -158.3254 78.1036 -163.4746 -38.1145 1.2653 -178.2274 178.9919 -0.5008 178.2665 -1.4186 0.4307 -179.2544 -179.199 0.4996 0.3213 -179.9801 -0.1845 -179.9217 179.4989 -0.2384 179.861 -0.0502 0.164 -179.7472 -179.9266 -0.016 -0.1902 179.7203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00187 0.00241 0.00470 0.00625 0.00824 0.01014 0.01453 0.01703 0.01787 0.02082 0.02321 0.02469 0.02531 0.02684 0.02708 0.02763 0.02975 0.03646 0.03904 0.04067 0.04270 0.04487 0.04784 0.04963 0.05357 0.05803 0.05910 0.06225 0.06606 0.06755 0.07319 0.07976 0.08377 0.08988 0.09507 0.09560 0.10838 0.10958 0.11271 0.11649 0.11735 0.12211 0.12455 0.13793 0.14987 0.15161 0.15449 0.17265 0.18228 0.19428 0.20547 0.20749 0.21163 0.22710 0.23169 0.23294 0.24272 0.24372 0.25172 0.25318 0.26002 0.26589 0.28144 0.29934 0.30033 0.32754 0.33121 0.33805 0.34046 0.34318 0.34498 0.34617 0.34831 0.35278 0.36127 0.36371 0.36545 0.36911 0.37187 0.37655 0.38782 0.40389 0.42991 0.44396 0.45623 0.46448 0.49850 0.50465 0.55643 0.56577 Angle between quadratic step and forces= 75.72 degrees. 1 2 0.00074771 0.00000034 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.74866 3.34327 3.33017 2.73444 2.70518 2.57199 2.74923 2.54293 2.49605 2.50478 2.57394 2.95151 2.91485 2.89682 2.88955 2.05826 2.05789 2.87200 2.05563 2.05410 2.06031 2.07225 2.05882 2.64722 2.64279 2.62970 2.62764 2.04323 2.62374 2.04369 2.62290 2.04539 2.03738 2.03989 1.90384 2.11595 1.91130 2.25245 1.79387 1.79691 1.83565 1.83835 1.91081 1.93917 1.98366 1.94686 1.79648 1.96047 1.92604 1.96114 1.92844 1.89065 1.98221 1.96699 1.82875 1.79380 1.95970 1.93654 1.95980 1.87577 1.89382 1.94057 1.89118 1.90155 1.77745 1.93669 1.88549 1.94724 1.99523 1.91671 2.16302 2.08320 2.03629 2.12403 2.02217 2.13695 2.13652 2.06835 2.07831 2.06877 2.10282 2.11159 2.07130 2.10303 2.10884 1.92283 2.14285 2.21751 2.07666 2.09001 2.11651 1.99982 2.12707 2.15628 -0.35311 -2.40328 1.78447 0.68569 -1.38867 2.79252 3.06788 0.00814 -1.63659 0.50288 2.55665 1.40560 -2.73812 -0.68434 -0.00947 3.13274 -3.06092 0.08129 -0.00438 3.13162 0.00629 -3.13595 -0.00105 -3.13695 -0.12367 -2.23704 1.93446 1.85680 -0.25657 -2.36826 -2.21352 1.95630 -0.15539 -1.10723 3.07356 0.98425 -3.08600 1.09479 -0.99452 0.96425 -1.13815 3.05573 -3.03979 0.14249 -0.99315 2.18913 1.21570 -1.88521 2.64771 0.51751 -1.56450 -1.52257 2.63042 0.54840 0.59127 -1.53893 2.66224 -2.87538 -0.80853 1.37942 -0.73491 1.33194 -2.76330 1.36316 -2.85317 -0.66522 0.02208 -3.11065 3.12400 -0.00874 3.11134 -0.02476 0.00752 -3.12858 -3.12761 0.00872 0.00561 -3.14125 -0.00322 -3.14023 3.13285 -0.00416 3.13917 -0.00088 0.00286 -3.13718 -3.14031 -0.00028 -0.00332 3.13671 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00001 0.00006 -0.00001 -0.00005 -0.00012 0.00004 0.00003 0.00002 -0.00008 -0.00005 -0.00008 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00017 0.00008 0.00001 -0.00012 0.00001 0.00002 0.00003 0.00008 -0.00005 -0.00013 0.00004 0.00004 -0.00004 0.00005 -0.00013 0.00004 -0.00010 0.00016 -0.00007 0.00018 0.00013 -0.00009 -0.00006 -0.00010 0.00003 0.00005 -0.00012 -0.00006 -0.00001 0.00010 0.00005 0.00001 -0.00001 -0.00002 -0.00008 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00007 0.00009 -0.00005 -0.00001 0.00006 -0.00003 -0.00001 0.00003 0.00104 0.00114 0.00107 -0.00063 -0.00064 -0.00070 -0.00019 0.00022 0.00078 0.00076 0.00084 0.00029 0.00028 0.00036 -0.00036 0.00005 0.00007 0.00048 -0.00001 -0.00014 0.00033 -0.00011 -0.00020 -0.00006 -0.00103 -0.00108 -0.00123 -0.00098 -0.00103 -0.00118 -0.00101 -0.00106 -0.00121 0.00026 0.00021 0.00012 0.00024 0.00020 0.00011 0.00027 0.00023 0.00014 0.00012 0.00005 0.00014 0.00007 0.00003 -0.00004 0.00077 0.00065 0.00085 0.00083 0.00071 0.00091 0.00099 0.00087 0.00107 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00002 -0.00021 -0.00018 -0.00019 0.00008 0.00001 0.00015 0.00008 0.00001 0.00005 -0.00006 -0.00001 -0.00010 -0.00008 -0.00004 -0.00001 -0.00000 -0.00001 -0.00005 -0.00006 -0.00002 -0.00002 -0.00005 -0.00005 0.00004 0.00005 0.00005 0.00006 -0.00020 -0.00001 0.00006 -0.00001 -0.00005 -0.00012 0.00004 0.00003 0.00002 -0.00008 -0.00005 -0.00008 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00017 0.00008 0.00001 -0.00012 0.00001 0.00002 0.00003 0.00008 -0.00005 -0.00013 0.00004 0.00004 -0.00004 0.00005 -0.00013 0.00004 -0.00010 0.00016 -0.00007 0.00018 0.00013 -0.00009 -0.00006 -0.00010 0.00003 0.00005 -0.00012 -0.00006 -0.00001 0.00010 0.00005 0.00001 -0.00001 -0.00002 -0.00008 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00000 -0.00002 -0.00007 0.00009 -0.00005 -0.00001 0.00006 -0.00003 -0.00001 0.00003 0.00104 0.00114 0.00107 -0.00063 -0.00064 -0.00070 -0.00019 0.00022 0.00078 0.00076 0.00084 0.00029 0.00028 0.00036 -0.00036 0.00005 0.00007 0.00048 -0.00001 -0.00014 0.00033 -0.00011 -0.00020 -0.00006 -0.00103 -0.00108 -0.00123 -0.00098 -0.00103 -0.00118 -0.00101 -0.00106 -0.00121 0.00026 0.00021 0.00012 0.00024 0.00020 0.00011 0.00027 0.00023 0.00014 0.00012 0.00005 0.00014 0.00007 0.00003 -0.00004 0.00077 0.00065 0.00085 0.00083 0.00071 0.00091 0.00099 0.00087 0.00107 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00002 -0.00021 -0.00018 -0.00019 0.00008 0.00001 0.00015 0.00008 0.00001 0.00005 -0.00006 -0.00001 -0.00010 -0.00008 -0.00004 -0.00001 -0.00000 -0.00001 -0.00005 -0.00006 -0.00002 -0.00002 -0.00005 -0.00005 0.00004 0.00005 0.00005 0.00006 3.74846 3.34326 3.33023 2.73442 2.70513 2.57188 2.74927 2.54295 2.49607 2.50470 2.57389 2.95143 2.91488 2.89679 2.88952 2.05823 2.05791 2.87203 2.05565 2.05411 2.06027 2.07224 2.05882 2.64721 2.64278 2.62967 2.62763 2.04323 2.62372 2.04368 2.62285 2.04538 2.03738 2.03988 1.90401 2.11604 1.91131 2.25233 1.79388 1.79694 1.83567 1.83843 1.91076 1.93904 1.98370 1.94689 1.79644 1.96052 1.92591 1.96118 1.92834 1.89081 1.98214 1.96717 1.82889 1.79371 1.95964 1.93643 1.95983 1.87582 1.89371 1.94051 1.89118 1.90166 1.77750 1.93670 1.88548 1.94722 1.99515 1.91677 2.16304 2.08319 2.03628 2.12404 2.02215 2.13696 2.13653 2.06830 2.07834 2.06873 2.10286 2.11158 2.07126 2.10307 2.10884 1.92281 2.14277 2.21760 2.07661 2.09000 2.11657 1.99980 2.12706 2.15631 -0.35207 -2.40214 1.78554 0.68507 -1.38931 2.79182 3.06770 0.00835 -1.63582 0.50363 2.55750 1.40589 -2.73784 -0.68398 -0.00983 3.13279 -3.06085 0.08177 -0.00439 3.13148 0.00662 -3.13605 -0.00125 -3.13701 -0.12470 -2.23812 1.93323 1.85581 -0.25760 -2.36944 -2.21453 1.95524 -0.15659 -1.10697 3.07377 0.98438 -3.08575 1.09499 -0.99440 0.96452 -1.13792 3.05586 -3.03967 0.14254 -0.99300 2.18920 1.21573 -1.88525 2.64848 0.51816 -1.56365 -1.52174 2.63113 0.54931 0.59226 -1.53806 2.66331 -2.87538 -0.80850 1.37944 -0.73495 1.33193 -2.76332 1.36295 -2.85335 -0.66541 0.02216 -3.11064 3.12414 -0.00866 3.11135 -0.02470 0.00746 -3.12859 -3.12772 0.00864 0.00556 -3.14126 -0.00322 -3.14024 3.13280 -0.00422 3.13914 -0.00090 0.00281 -3.13723 -3.14027 -0.00023 -0.00327 3.13677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004174 0.000748 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.718592e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2256.0812139436 32 32 32 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 -0.0437870518 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.785457 0.000000 8.871439 5.388865 0.000000 4.112286 4.620576 6.690937 0.000000 6.498725 4.265823 6.584178 2.866017 0.000000 7.516276 4.173018 5.909489 3.942511 1.361041 0.000000 8.213572 6.217521 7.101958 4.179519 2.190360 2.257582 0.000000 4.199529 3.194839 6.100316 1.447002 2.489563 3.338874 4.357246 0.000000 2.949445 3.196875 6.918984 2.390910 3.861334 4.716412 5.844668 1.561871 0.000000 1.983706 4.721818 7.921085 2.291689 4.551156 5.643020 6.264380 2.417931 1.529084 0.000000 5.290337 3.421192 6.805685 2.377640 1.454828 2.454081 3.608478 1.542473 2.560024 3.398649 0.000000 2.927756 5.213188 7.324974 1.431521 4.259753 5.334574 5.567525 2.344664 2.382389 1.519795 3.523551 0.000000 5.072998 2.774323 4.568644 2.433761 2.952570 3.211520 4.505860 1.532931 2.590487 3.612059 2.542807 3.261058 0.000000 5.744545 1.769183 4.011368 3.767276 3.711148 3.562222 5.332925 2.590303 3.199145 4.521664 3.248395 4.478555 1.400850 0.000000 5.724237 4.042305 4.018081 2.711283 3.459560 3.607014 4.358780 2.531366 3.694535 4.343150 3.518844 3.503019 1.398505 2.382632 0.000000 6.839639 2.685945 2.721110 4.872193 4.692474 4.227647 5.947756 3.873103 4.517966 5.766399 4.511875 5.556320 2.447476 1.391576 2.776060 0.000000 6.821854 4.540924 2.731184 4.096017 4.490804 4.263754 5.075938 3.831647 4.885604 5.624328 4.711440 4.791137 2.444171 2.773740 1.390486 2.419638 0.000000 7.002857 5.560381 7.241728 3.079642 1.345658 2.210547 1.325472 3.313196 4.709305 5.033483 2.528704 4.452859 3.835853 4.814248 3.942331 5.692761 4.963067 0.000000 7.302582 3.986823 1.762248 4.982225 5.004101 4.525891 5.817465 4.338172 5.201820 6.214979 5.099414 5.665425 2.806412 2.389541 2.390019 1.388422 1.387978 5.737912 0.000000 8.425797 5.441519 6.269680 4.537427 2.095832 1.320852 1.362070 4.294088 5.777154 6.510231 3.492777 5.964672 4.124926 4.623497 4.118987 5.088403 4.625074 2.102768 5.074541 0.000000 3.410861 3.052946 7.538557 3.201240 4.027894 4.845847 6.150428 2.217711 1.089183 2.189031 2.586003 3.318476 3.280601 3.603113 4.536530 4.962738 5.686062 4.996079 5.842466 6.003647 0.000000 2.928504 2.924293 6.411722 3.063794 4.588517 5.240483 6.531956 2.192836 1.088991 2.165602 3.383234 2.861368 2.590942 2.895370 3.652627 4.060251 4.638301 5.501474 4.786463 6.330501 1.765820 0.000000 2.493862 5.284051 8.802236 2.694327 4.600889 5.815807 6.273273 2.925762 2.186954 1.087794 3.450879 2.162310 4.336850 5.258206 5.105083 6.571981 6.447075 4.971000 7.063982 6.639704 2.418272 3.044847 0.000000 5.706764 2.742635 6.779366 3.342059 2.061006 2.549508 4.217051 2.184637 2.834713 3.982184 1.086984 4.363407 2.844264 3.058860 4.023470 4.304226 5.044413 3.327445 5.140347 3.787359 2.535130 3.493140 4.057698 0.000000 5.097340 4.238717 7.859173 2.562282 2.076592 3.273078 3.976157 2.151086 2.746760 3.197713 1.090271 3.505955 3.469926 4.250274 4.381129 5.557148 5.657616 2.739118 6.135360 4.140753 2.601722 3.759628 2.908220 1.771996 0.000000 3.006528 5.257931 6.745439 2.091663 4.856693 5.752694 6.089642 2.772583 2.767067 2.176605 4.187210 1.096589 3.193125 4.325996 3.203990 5.213398 4.311951 5.109874 5.188219 6.375365 3.825311 2.829731 3.066500 4.933577 4.381540 0.000000 3.334392 6.260969 8.165337 2.049808 4.776838 5.943890 5.788034 3.260593 3.358805 2.204647 4.204893 1.089482 4.221732 5.503692 4.276415 6.550481 5.541454 4.681929 6.546424 6.406166 4.182705 3.909914 2.447112 5.141900 3.990521 1.788750 0.000000 5.620168 4.908470 4.867308 2.272627 3.493930 3.905278 4.091136 2.694043 3.904191 4.183207 3.668458 3.041083 2.137353 3.364064 1.081233 3.857261 2.136320 3.621585 3.368070 4.195536 4.820153 4.043666 4.861272 4.411288 4.339668 2.811194 3.594680 0.000000 7.508402 2.791075 2.865741 5.853299 5.481868 4.887646 6.773430 4.741466 5.212831 6.556242 5.251212 6.501100 3.422686 2.152422 3.857510 1.081475 3.401815 6.564696 2.154842 5.787503 5.506051 4.674470 7.346763 4.852018 6.287556 6.158841 7.526213 4.938707 0.000000 7.482005 5.623121 2.880380 4.681708 5.174908 4.944285 5.368435 4.683523 5.774237 6.335729 5.555949 5.312773 3.420337 3.856094 2.152317 3.401675 1.082373 5.413124 2.153546 5.050697 6.635506 5.550359 7.150056 5.988114 6.447057 4.764450 5.915990 2.465264 4.298706 0.000000 6.628210 6.133607 7.986096 2.865370 2.131661 3.236674 2.154401 3.475020 4.698462 4.693721 2.855900 4.063877 4.290081 5.424668 4.374596 6.403175 5.525246 1.078136 6.426807 3.160250 5.021378 5.584360 4.486907 3.808664 2.701679 4.849231 4.068197 3.843927 7.323371 5.920510 0.000000 9.399062 5.992224 6.185166 5.526387 3.136900 2.101339 2.155331 5.230358 6.707702 7.514383 4.479270 6.940613 4.844699 5.150291 4.722705 5.362550 4.944511 3.144936 5.253067 1.079462 6.927041 7.174535 7.689540 4.638449 5.176164 7.267779 7.400421 4.887165 5.949952 5.267989 4.174017 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3813,-.9612,-.2727;.6308,-1.0509,2.6156;4.2423,-2.9443,-.9075;-.9891,1.2241,-1.0654;.994,2.6157,.4659;2.2754,2.3477,.8383;2.2388,3.8687,-.8296;-.5423,.6753,.1967;-1.7965,-.0319,.8019;-2.9138,.369,-.1621;-.1272,1.8935,1.047;-2.1758,.5392,-1.4797;.6394,-.2703,-.0467;1.2306,-1.056,.9511;1.2117,-.3387,-1.3209;2.3261,-1.8775,.7032;2.3069,-1.1474,-1.6036;.9956,3.5179,-.5325;2.8527,-1.9109,-.5811;2.9813,3.1243,.0363;-1.9975,.2855,1.8242;-1.6602,-1.1123,.7993;-3.4009,1.2956,.1336;.1635,1.5917,2.05;-.9783,2.5715,1.1139;-1.932,-.429,-1.9332;-2.6919,1.1673,-2.2051;.7864,.265,-2.1107;2.7575,-2.4712,1.4975;2.726,-1.1755,-2.6012;.0908,3.8773,-.9958;4.0594,3.1588,.0798; 0.2848366 0.1465278 0.1180579 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= 554 RedAO= T EigKep= 2.36D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.62D-07 NBFU= 551 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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92382179257 -4236.92382179 1 4.228532958746e+03 -1.457910925893e+04 3.857622728042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9873 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.34D-14 1.01D-09 XBig12= 2.22D+02 4.68D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.34D-14 1.01D-09 XBig12= 3.38D+01 8.04D-01. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 4.02D-01 5.83D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 4.40D-03 6.37D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 1.51D-05 2.87D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 2.81D-08 1.21D-05. 51 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 4.56D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 6.97D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.516 -23.808 255.423 -17.592 -19.394 272.993 351.634 -27.168 292.663 -21.478 -28.530 331.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97397S Sun Jul 4 15:27:23 2021 -482.82547 -101.56568 -101.56336 -62.47840 -56.29863 -56.29489 -56.29484 -19.14793 -14.40681 -14.34524 -14.31415 -10.26515 -10.25536 -10.25047 -10.24224 -10.23947 -10.23174 -10.22675 -10.22324 -10.20919 -10.20133 -10.19393 -10.19251 -10.19115 -9.48063 -9.47791 -8.68794 -7.24511 -7.24244 -7.23550 -7.23510 -7.23280 -7.23242 -6.51891 -6.50660 -6.50646 -2.62984 -2.62639 -2.62628 -2.61651 -2.61650 -1.08988 -1.06665 -0.91985 -0.91321 -0.88343 -0.85478 -0.83905 -0.83578 -0.80188 -0.76116 -0.74883 -0.74100 -0.70960 -0.63930 -0.63450 -0.62645 -0.60921 -0.60578 -0.58472 -0.55221 -0.53095 -0.51350 -0.50781 -0.49035 -0.47906 -0.47525 -0.46719 -0.45923 -0.44586 -0.43912 -0.43381 -0.42813 -0.41501 -0.41092 -0.40392 -0.38904 -0.38340 -0.37081 -0.36657 -0.35930 -0.35145 -0.34220 -0.33141 -0.32970 -0.32437 -0.30586 -0.29487 -0.29109 -0.28854 -0.28376 -0.27608 -0.26944 -0.25578 -0.03806 -0.03611 -0.02746 -0.01219 -0.01021 0.00049 0.00870 0.01428 0.01800 0.02323 0.02793 0.03332 0.03582 0.03660 0.04245 0.04740 0.05090 0.05600 0.06160 0.06290 0.06462 0.06623 0.07061 0.07315 0.07715 0.08051 0.08722 0.09161 0.09331 0.09715 0.10153 0.10448 0.10693 0.11113 0.11391 0.11740 0.12118 0.12520 0.12843 0.13223 0.13461 0.13925 0.14254 0.14570 0.14662 0.15249 0.15528 0.15994 0.16432 0.16746 0.17294 0.17642 0.17988 0.18095 0.18281 0.18501 0.19014 0.19170 0.19395 0.19864 0.20166 0.20417 0.20812 0.21541 0.21923 0.22204 0.22356 0.22579 0.22664 0.23099 0.23444 0.23556 0.23923 0.24073 0.24706 0.24978 0.25478 0.25587 0.26013 0.26480 0.26724 0.27196 0.27328 0.27659 0.28196 0.28457 0.28745 0.29028 0.29642 0.30234 0.30384 0.30904 0.31346 0.31932 0.32424 0.32458 0.32664 0.33137 0.33297 0.34287 0.34693 0.34910 0.36082 0.37145 0.37324 0.38470 0.39626 0.40063 0.41154 0.41426 0.41961 0.42628 0.43033 0.44042 0.44190 0.44937 0.45878 0.46090 0.46581 0.47228 0.47803 0.48347 0.48829 0.49607 0.51092 0.51195 0.52463 0.53039 0.54441 0.54795 0.55028 0.56207 0.57574 0.57917 0.58498 0.59347 0.59906 0.60239 0.60999 0.61266 0.61489 0.62615 0.63260 0.63387 0.64035 0.64514 0.65830 0.65908 0.67068 0.67367 0.68215 0.68536 0.69018 0.69691 0.69943 0.70356 0.70567 0.71717 0.72189 0.72505 0.73206 0.73597 0.74158 0.75510 0.75889 0.76395 0.77349 0.78324 0.79302 0.79394 0.79800 0.80964 0.82384 0.83652 0.84323 0.85447 0.85932 0.86150 0.86873 0.87803 0.88023 0.88922 0.89069 0.89630 0.89965 0.90317 0.90874 0.92059 0.92233 0.92947 0.94102 0.94463 0.95590 0.95682 0.96868 0.97180 0.98129 0.99539 1.00219 1.00674 1.01471 1.02545 1.03408 1.03565 1.05548 1.06471 1.09343 1.10683 1.11561 1.12229 1.12873 1.14273 1.15099 1.16397 1.17577 1.19325 1.20712 1.21646 1.22892 1.23724 1.25320 1.27060 1.27587 1.28623 1.29565 1.31414 1.32228 1.33161 1.34502 1.35965 1.36813 1.38178 1.39685 1.41117 1.43316 1.45925 1.47233 1.48848 1.50251 1.51733 1.52889 1.54238 1.55663 1.56034 1.56959 1.57343 1.58320 1.58893 1.59435 1.60485 1.61513 1.62343 1.62764 1.65426 1.66949 1.68213 1.68505 1.69632 1.70126 1.70763 1.72145 1.74179 1.74355 1.75127 1.75800 1.76464 1.76828 1.78947 1.79169 1.80251 1.81341 1.82751 1.83743 1.84396 1.86160 1.87346 1.88247 1.88624 1.91329 1.92231 1.93985 1.94603 1.96367 1.96671 1.97550 1.97987 1.99362 1.99915 2.02032 2.03857 2.04083 2.06625 2.07597 2.08574 2.10637 2.11067 2.12198 2.14337 2.16868 2.19032 2.19950 2.21524 2.23091 2.24803 2.24964 2.26909 2.27130 2.28001 2.29818 2.30350 2.31870 2.32361 2.33316 2.34336 2.36481 2.39485 2.40173 2.40913 2.43124 2.43707 2.45500 2.47580 2.48132 2.50758 2.51846 2.52755 2.54524 2.55687 2.56856 2.57933 2.59537 2.59925 2.61704 2.62754 2.63284 2.66892 2.68210 2.69585 2.70493 2.71867 2.73075 2.75097 2.75463 2.76981 2.77208 2.78988 2.79286 2.80671 2.82115 2.82843 2.83780 2.84352 2.85703 2.86312 2.86668 2.86871 2.89425 2.90568 2.92355 2.93480 2.94759 2.95573 2.96678 2.99839 3.01521 3.05069 3.07011 3.09691 3.10086 3.12117 3.13218 3.14045 3.17351 3.19154 3.20970 3.24879 3.25620 3.26606 3.30292 3.36857 3.38746 3.43962 3.52199 3.54430 3.56003 3.57520 3.66273 3.67789 3.69968 3.76380 3.80046 3.80483 3.82919 3.84793 3.87464 3.88555 3.95094 4.00382 4.05305 4.07568 4.08731 4.11116 4.15885 4.16831 4.17680 4.19210 4.19775 4.31015 4.33803 4.35703 4.39873 4.46832 4.57669 4.64619 4.81158 4.82964 5.09172 5.20731 5.44363 5.48242 5.65589 6.76089 7.59180 7.60406 7.72614 9.77773 9.84465 23.52127 23.77346 23.78531 23.88092 23.88563 23.89899 23.92789 23.94434 23.95599 23.96699 24.03854 24.07052 24.15670 25.83828 25.95054 26.11116 26.32699 26.60364 26.79036 35.47923 35.54194 35.68038 48.02309 49.98301 215.77046 215.85081 289.78916 289.80216 289.944231020 .83436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.105102 0.166773 0.405829 -0.084559 0.080266 -0.114981 -0.255092 0.485605 -0.497819 0.103962 -0.939780 -0.388336 0.852836 -0.545231 -0.679238 -0.235584 -1.165408 0.036788 0.521437 -0.088034 0.217831 0.215536 0.236600 0.225231 0.225863 0.196497 0.205377 0.185509 0.195416 0.181060 0.186746 0.174002 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl Cl O N N N C C C C C C C C C C C C C -0.105102 0.166773 0.405829 -0.084559 0.080266 -0.114981 -0.255092 0.485605 -0.064452 0.340562 -0.488686 0.013538 0.852836 -0.545231 -0.493729 -0.040168 -0.984347 0.223533 0.521437 0.085968 0.00000 -1.69331280e+00 1.41645943e-01 1.02181523e-01 3.20516039e+02 -2.38082898e+01 2.55423045e+02 -1.75922374e+01 -1.93938853e+01 2.72993044e+02 -9.6686 0.0011 0.0037 0.0060 6.5130 11.6754 22.6404 25.5102 46.0985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2986 25.4581 45.9903 52.4371 64.2703 93.4348 126.8794 144.0504 171.2930 177.7018 197.7777 213.0426 229.7110 239.7006 293.7283 344.1544 345.2867 386.7378 402.2431 416.3461 454.8622 469.1769 495.7716 525.3719 564.8400 615.1871 663.1632 675.8962 690.7868 708.4054 736.5411 744.4874 779.0372 794.3231 838.7788 852.6953 873.9286 883.3710 901.3588 906.1597 947.5491 949.4320 984.0154 1008.0326 1013.8606 1035.3076 1039.7858 1065.5655 1083.7525 1102.3138 1118.0121 1130.8966 1141.9742 1164.3716 1190.2664 1210.1831 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4236.9238218 3.651E-9 1.593E-5 0.2367388 0.2544406 -4236.6693811 -4236.668437 -4236.7363262 3.0018898,-7.2606483,4.2587585,7.9067792,-6.5970894,7.1017539 C01 [X(C13H12Br1Cl2N3O1)] -0.5832123 -1.5040107 0.5437169 -0.2419829 0.223419 -0.0755278 0.0750374 -0.6695226 0.1609353 -0.0351669 0.1370707 -0.2450717 -0.1789738 -0.0354455 0.1534431 -0.0339187 -0.1113718 -0.0046759 0.1786863 0.0277298 -1.0110488 -0.7486717 -0.4576121 0.253411 -0.461233 -0.4034449 0.1726865 0.2377136 0.1573647 -0.232187 -0.6618494 -0.0829545 -0.0237696 0.016417 -1.6089492 -0.0216256 -0.103453 -0.1872367 -0.794355 -0.1618783 0.1682498 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0.000018022 0.000016012 -0.000033611 0.000009205 -0.000017704 -0.000023882 0.000015815 -0.000002173 0.000016588 -0.000015744 -0.000001282 0.000004756 -0.000001128 0.000000605 0.000006158 -0.000008219 0.000012865 0.000003394 0.000011503 -0.000006328 0.000003024 0.000013280 0.000013321 0.000008771 0.000007684 0.000042356 0.000008615 -0.000063097 -0.000029484 -0.000020202 0.000008631 0.000000422 -0.000015435 -0.000035874 -0.000009261 0.000002259 -0.000006399 -0.000002637 0.000001707 -0.000010281 -0.000004892 0.000007275 -0.000007073 0.000000865 0.000000387 -0.000004334 0.000004079 0.000005600 -0.000019329 0.000001740 0.000002731 0.000011142 0.000002922 -0.000000656 0.000006872 0.000003230 -0.000000945 0.000006161 -0.000005769 0.000005560 0.000005373 0.000009805 -0.000000006 0.000010876 0.000002838 -0.000007557 -0.000001245 -0.000000960 -0.000003560 -0.000006143 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-4.2714,1.0932;.8517,1.2503,2.4386;3.9631,3.0812,-1.5623;-1.3745,-.9119,-.9847;-2.357,1.7011,-.3361;-1.8072,2.9455,-.2946;-3.107,2.7162,-2.1262;-.8614,-.2214,.1788;-.5674,-1.3441,1.224;-1.1418,-2.5933,.555;-2.0118,.6906,.652;-.98,-2.2867,-.9247;.3768,.5923,-.2144;1.1818,1.2829,.7007;.7207,.7081,-1.5651;2.2789,2.0421,.3054;1.809,1.4589,-1.9954;-3.121,1.5838,-1.4375;2.5785,2.12,-1.0481;-2.2891,3.5143,-1.385;-1.029,-1.1417,2.1896;.506,-1.451,1.3733;-2.188,-2.7522,.8073;-1.7498,1.2088,1.5709;-2.8896,.07,.8335;.0595,-2.4112,-1.2509;-1.6422,-2.8563,-1.5759;.1119,.1971,-2.2982;2.8792,2.5623,1.0393;2.0463,1.5282,-3.0492;-3.6522,.679,-1.6858;-2.0487,4.5326,-1.6506; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-4.2714,1.0932;.8517,1.2503,2.4386;3.9631,3.0812,-1.5623;-1.3745,-.9119,-.9847;-2.357,1.7011,-.3361;-1.8072,2.9455,-.2946;-3.107,2.7162,-2.1262;-.8614,-.2214,.1788;-.5674,-1.3441,1.224;-1.1418,-2.5933,.555;-2.0118,.6906,.652;-.98,-2.2867,-.9247;.3768,.5923,-.2144;1.1818,1.2829,.7007;.7207,.7081,-1.5651;2.2789,2.0421,.3054;1.809,1.4589,-1.9954;-3.121,1.5838,-1.4375;2.5785,2.12,-1.0481;-2.2891,3.5143,-1.385;-1.029,-1.1417,2.1896;.506,-1.451,1.3733;-2.188,-2.7522,.8073;-1.7498,1.2088,1.5709;-2.8896,.07,.8335;.0595,-2.4112,-1.2509;-1.6422,-2.8563,-1.5759;.1119,.1971,-2.2982;2.8792,2.5623,1.0393;2.0463,1.5282,-3.0492;-3.6522,.679,-1.6858;-2.0487,4.5326,-1.6506; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromuconazole_trans CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2256.0812139436 32 32 32 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 -0.0437870518 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.785457 0.000000 8.871439 5.388865 0.000000 4.112286 4.620576 6.690937 0.000000 6.498725 4.265823 6.584178 2.866017 0.000000 7.516276 4.173018 5.909489 3.942511 1.361041 0.000000 8.213572 6.217521 7.101958 4.179519 2.190360 2.257582 0.000000 4.199529 3.194839 6.100316 1.447002 2.489563 3.338874 4.357246 0.000000 2.949445 3.196875 6.918984 2.390910 3.861334 4.716412 5.844668 1.561871 0.000000 1.983706 4.721818 7.921085 2.291689 4.551156 5.643020 6.264380 2.417931 1.529084 0.000000 5.290337 3.421192 6.805685 2.377640 1.454828 2.454081 3.608478 1.542473 2.560024 3.398649 0.000000 2.927756 5.213188 7.324974 1.431521 4.259753 5.334574 5.567525 2.344664 2.382389 1.519795 3.523551 0.000000 5.072998 2.774323 4.568644 2.433761 2.952570 3.211520 4.505860 1.532931 2.590487 3.612059 2.542807 3.261058 0.000000 5.744545 1.769183 4.011368 3.767276 3.711148 3.562222 5.332925 2.590303 3.199145 4.521664 3.248395 4.478555 1.400850 0.000000 5.724237 4.042305 4.018081 2.711283 3.459560 3.607014 4.358780 2.531366 3.694535 4.343150 3.518844 3.503019 1.398505 2.382632 0.000000 6.839639 2.685945 2.721110 4.872193 4.692474 4.227647 5.947756 3.873103 4.517966 5.766399 4.511875 5.556320 2.447476 1.391576 2.776060 0.000000 6.821854 4.540924 2.731184 4.096017 4.490804 4.263754 5.075938 3.831647 4.885604 5.624328 4.711440 4.791137 2.444171 2.773740 1.390486 2.419638 0.000000 7.002857 5.560381 7.241728 3.079642 1.345658 2.210547 1.325472 3.313196 4.709305 5.033483 2.528704 4.452859 3.835853 4.814248 3.942331 5.692761 4.963067 0.000000 7.302582 3.986823 1.762248 4.982225 5.004101 4.525891 5.817465 4.338172 5.201820 6.214979 5.099414 5.665425 2.806412 2.389541 2.390019 1.388422 1.387978 5.737912 0.000000 8.425797 5.441519 6.269680 4.537427 2.095832 1.320852 1.362070 4.294088 5.777154 6.510231 3.492777 5.964672 4.124926 4.623497 4.118987 5.088403 4.625074 2.102768 5.074541 0.000000 3.410861 3.052946 7.538557 3.201240 4.027894 4.845847 6.150428 2.217711 1.089183 2.189031 2.586003 3.318476 3.280601 3.603113 4.536530 4.962738 5.686062 4.996079 5.842466 6.003647 0.000000 2.928504 2.924293 6.411722 3.063794 4.588517 5.240483 6.531956 2.192836 1.088991 2.165602 3.383234 2.861368 2.590942 2.895370 3.652627 4.060251 4.638301 5.501474 4.786463 6.330501 1.765820 0.000000 2.493862 5.284051 8.802236 2.694327 4.600889 5.815807 6.273273 2.925762 2.186954 1.087794 3.450879 2.162310 4.336850 5.258206 5.105083 6.571981 6.447075 4.971000 7.063982 6.639704 2.418272 3.044847 0.000000 5.706764 2.742635 6.779366 3.342059 2.061006 2.549508 4.217051 2.184637 2.834713 3.982184 1.086984 4.363407 2.844264 3.058860 4.023470 4.304226 5.044413 3.327445 5.140347 3.787359 2.535130 3.493140 4.057698 0.000000 5.097340 4.238717 7.859173 2.562282 2.076592 3.273078 3.976157 2.151086 2.746760 3.197713 1.090271 3.505955 3.469926 4.250274 4.381129 5.557148 5.657616 2.739118 6.135360 4.140753 2.601722 3.759628 2.908220 1.771996 0.000000 3.006528 5.257931 6.745439 2.091663 4.856693 5.752694 6.089642 2.772583 2.767067 2.176605 4.187210 1.096589 3.193125 4.325996 3.203990 5.213398 4.311951 5.109874 5.188219 6.375365 3.825311 2.829731 3.066500 4.933577 4.381540 0.000000 3.334392 6.260969 8.165337 2.049808 4.776838 5.943890 5.788034 3.260593 3.358805 2.204647 4.204893 1.089482 4.221732 5.503692 4.276415 6.550481 5.541454 4.681929 6.546424 6.406166 4.182705 3.909914 2.447112 5.141900 3.990521 1.788750 0.000000 5.620168 4.908470 4.867308 2.272627 3.493930 3.905278 4.091136 2.694043 3.904191 4.183207 3.668458 3.041083 2.137353 3.364064 1.081233 3.857261 2.136320 3.621585 3.368070 4.195536 4.820153 4.043666 4.861272 4.411288 4.339668 2.811194 3.594680 0.000000 7.508402 2.791075 2.865741 5.853299 5.481868 4.887646 6.773430 4.741466 5.212831 6.556242 5.251212 6.501100 3.422686 2.152422 3.857510 1.081475 3.401815 6.564696 2.154842 5.787503 5.506051 4.674470 7.346763 4.852018 6.287556 6.158841 7.526213 4.938707 0.000000 7.482005 5.623121 2.880380 4.681708 5.174908 4.944285 5.368435 4.683523 5.774237 6.335729 5.555949 5.312773 3.420337 3.856094 2.152317 3.401675 1.082373 5.413124 2.153546 5.050697 6.635506 5.550359 7.150056 5.988114 6.447057 4.764450 5.915990 2.465264 4.298706 0.000000 6.628210 6.133607 7.986096 2.865370 2.131661 3.236674 2.154401 3.475020 4.698462 4.693721 2.855900 4.063877 4.290081 5.424668 4.374596 6.403175 5.525246 1.078136 6.426807 3.160250 5.021378 5.584360 4.486907 3.808664 2.701679 4.849231 4.068197 3.843927 7.323371 5.920510 0.000000 9.399062 5.992224 6.185166 5.526387 3.136900 2.101339 2.155331 5.230358 6.707702 7.514383 4.479270 6.940613 4.844699 5.150291 4.722705 5.362550 4.944511 3.144936 5.253067 1.079462 6.927041 7.174535 7.689540 4.638449 5.176164 7.267779 7.400421 4.887165 5.949952 5.267989 4.174017 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3813,-.9612,-.2727;.6308,-1.0509,2.6156;4.2423,-2.9443,-.9075;-.9891,1.2241,-1.0654;.994,2.6157,.4659;2.2754,2.3477,.8383;2.2388,3.8687,-.8296;-.5423,.6753,.1967;-1.7965,-.0319,.8019;-2.9138,.369,-.1621;-.1272,1.8935,1.047;-2.1758,.5392,-1.4797;.6394,-.2703,-.0467;1.2306,-1.056,.9511;1.2117,-.3387,-1.3209;2.3261,-1.8775,.7032;2.3069,-1.1474,-1.6036;.9956,3.5179,-.5325;2.8527,-1.9109,-.5811;2.9813,3.1243,.0363;-1.9975,.2855,1.8242;-1.6602,-1.1123,.7993;-3.4009,1.2956,.1336;.1635,1.5917,2.05;-.9783,2.5715,1.1139;-1.932,-.429,-1.9332;-2.6919,1.1673,-2.2051;.7864,.265,-2.1107;2.7575,-2.4712,1.4975;2.726,-1.1755,-2.6012;.0908,3.8773,-.9958;4.0594,3.1588,.0798; 0.2848366 0.1465278 0.1180579 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= 554 RedAO= T EigKep= 2.36D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.62D-07 NBFU= 551 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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92382179239 -4236.92382179265 -0.000000000266 -4236.92382179 2 4.228532958609e+03 -1.457910925988e+04 3.857622729128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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. PT1570.600S Sun Jul 4 15:29:10 2021 -482.82547 -101.56568 -101.56336 -62.47840 -56.29863 -56.29489 -56.29484 -19.14793 -14.40681 -14.34524 -14.31415 -10.26515 -10.25536 -10.25047 -10.24224 -10.23947 -10.23174 -10.22675 -10.22324 -10.20919 -10.20133 -10.19393 -10.19251 -10.19115 -9.48063 -9.47791 -8.68794 -7.24511 -7.24244 -7.23551 -7.23510 -7.23280 -7.23242 -6.51891 -6.50660 -6.50646 -2.62984 -2.62639 -2.62628 -2.61651 -2.61650 -1.08988 -1.06665 -0.91985 -0.91321 -0.88343 -0.85478 -0.83905 -0.83578 -0.80188 -0.76116 -0.74883 -0.74100 -0.70960 -0.63930 -0.63450 -0.62645 -0.60921 -0.60578 -0.58472 -0.55221 -0.53095 -0.51350 -0.50781 -0.49035 -0.47906 -0.47525 -0.46719 -0.45923 -0.44586 -0.43912 -0.43381 -0.42813 -0.41501 -0.41092 -0.40392 -0.38904 -0.38340 -0.37081 -0.36657 -0.35930 -0.35145 -0.34220 -0.33141 -0.32971 -0.32437 -0.30586 -0.29487 -0.29109 -0.28854 -0.28376 -0.27608 -0.26944 -0.25578 -0.03806 -0.03611 -0.02746 -0.01219 -0.01021 0.00049 0.00870 0.01428 0.01800 0.02323 0.02793 0.03332 0.03582 0.03660 0.04245 0.04740 0.05090 0.05600 0.06160 0.06290 0.06462 0.06623 0.07061 0.07315 0.07715 0.08051 0.08722 0.09161 0.09331 0.09715 0.10153 0.10448 0.10693 0.11113 0.11391 0.11740 0.12118 0.12520 0.12843 0.13223 0.13461 0.13925 0.14254 0.14570 0.14662 0.15249 0.15528 0.15994 0.16432 0.16746 0.17294 0.17642 0.17988 0.18095 0.18281 0.18501 0.19014 0.19170 0.19395 0.19864 0.20166 0.20417 0.20812 0.21541 0.21923 0.22204 0.22356 0.22579 0.22664 0.23099 0.23444 0.23556 0.23923 0.24073 0.24706 0.24978 0.25478 0.25587 0.26013 0.26480 0.26724 0.27196 0.27328 0.27659 0.28196 0.28457 0.28745 0.29028 0.29642 0.30234 0.30384 0.30904 0.31346 0.31932 0.32424 0.32458 0.32664 0.33137 0.33297 0.34287 0.34693 0.34910 0.36082 0.37145 0.37324 0.38470 0.39626 0.40063 0.41154 0.41426 0.41961 0.42628 0.43033 0.44042 0.44190 0.44937 0.45878 0.46090 0.46581 0.47228 0.47803 0.48347 0.48829 0.49607 0.51092 0.51195 0.52463 0.53039 0.54441 0.54795 0.55028 0.56207 0.57574 0.57917 0.58498 0.59347 0.59906 0.60239 0.60999 0.61266 0.61489 0.62615 0.63260 0.63387 0.64035 0.64514 0.65830 0.65908 0.67068 0.67367 0.68215 0.68536 0.69018 0.69691 0.69943 0.70356 0.70567 0.71717 0.72189 0.72505 0.73206 0.73597 0.74158 0.75510 0.75889 0.76395 0.77349 0.78324 0.79302 0.79394 0.79800 0.80964 0.82384 0.83652 0.84323 0.85447 0.85932 0.86150 0.86873 0.87803 0.88023 0.88922 0.89069 0.89630 0.89965 0.90317 0.90874 0.92059 0.92233 0.92947 0.94102 0.94463 0.95590 0.95682 0.96868 0.97180 0.98129 0.99539 1.00219 1.00674 1.01471 1.02545 1.03408 1.03565 1.05548 1.06471 1.09343 1.10683 1.11561 1.12229 1.12873 1.14273 1.15099 1.16397 1.17577 1.19325 1.20712 1.21646 1.22892 1.23724 1.25320 1.27060 1.27587 1.28623 1.29565 1.31414 1.32228 1.33161 1.34502 1.35965 1.36813 1.38178 1.39685 1.41117 1.43316 1.45925 1.47233 1.48848 1.50251 1.51733 1.52889 1.54238 1.55663 1.56034 1.56959 1.57343 1.58320 1.58893 1.59435 1.60485 1.61513 1.62343 1.62764 1.65426 1.66949 1.68213 1.68505 1.69632 1.70126 1.70763 1.72145 1.74179 1.74355 1.75127 1.75800 1.76464 1.76828 1.78947 1.79169 1.80251 1.81341 1.82751 1.83743 1.84396 1.86160 1.87346 1.88247 1.88624 1.91329 1.92231 1.93985 1.94603 1.96367 1.96671 1.97550 1.97987 1.99362 1.99915 2.02032 2.03857 2.04083 2.06625 2.07597 2.08574 2.10637 2.11067 2.12198 2.14337 2.16868 2.19032 2.19950 2.21524 2.23091 2.24803 2.24964 2.26909 2.27130 2.28001 2.29818 2.30350 2.31870 2.32361 2.33316 2.34336 2.36481 2.39485 2.40173 2.40913 2.43124 2.43707 2.45500 2.47580 2.48132 2.50758 2.51846 2.52755 2.54524 2.55687 2.56856 2.57933 2.59537 2.59925 2.61704 2.62754 2.63284 2.66892 2.68210 2.69585 2.70493 2.71867 2.73075 2.75097 2.75463 2.76981 2.77208 2.78988 2.79286 2.80671 2.82115 2.82843 2.83780 2.84352 2.85703 2.86312 2.86668 2.86871 2.89425 2.90568 2.92355 2.93480 2.94759 2.95573 2.96678 2.99839 3.01521 3.05069 3.07011 3.09691 3.10086 3.12117 3.13218 3.14045 3.17351 3.19154 3.20970 3.24879 3.25620 3.26606 3.30292 3.36857 3.38746 3.43962 3.52199 3.54430 3.56003 3.57520 3.66273 3.67789 3.69968 3.76380 3.80046 3.80483 3.82919 3.84793 3.87464 3.88555 3.95094 4.00382 4.05305 4.07568 4.08731 4.11116 4.15885 4.16831 4.17680 4.19210 4.19775 4.31015 4.33803 4.35703 4.39873 4.46832 4.57669 4.64619 4.81158 4.82964 5.09172 5.20731 5.44363 5.48242 5.65589 6.76089 7.59180 7.60406 7.72614 9.77773 9.84465 23.52127 23.77346 23.78531 23.88092 23.88563 23.89899 23.92789 23.94434 23.95599 23.96699 24.03854 24.07052 24.15670 25.83828 25.95054 26.11116 26.32699 26.60364 26.79036 35.47923 35.54194 35.68038 48.02309 49.98301 215.77046 215.85081 289.78916 289.80216 289.944231020 .83436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.105102 0.166773 0.405829 -0.084559 0.080266 -0.114981 -0.255092 0.485605 -0.497819 0.103962 -0.939780 -0.388336 0.852836 -0.545231 -0.679238 -0.235584 -1.165408 0.036787 0.521437 -0.088034 0.217831 0.215536 0.236600 0.225231 0.225863 0.196497 0.205377 0.185509 0.195416 0.181060 0.186746 0.174002 -0.00000 -4.3040 0.3600 0.2597 4.3268 -158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596 -6.2210 -4.6530 10.8740 -15.6224 0.5022 4.6596 -104.1360 -77.1345 -16.1417 -109.7526 8.0283 5.1405 -55.7759 -19.6006 31.9439 6.0106 -6199.9698 -3697.3543 -1259.3989 112.8692 63.6964 -136.4933 93.9066 14.7576 21.0658 -1638.5032 -1219.4443 -821.9104 7.1401 109.9603 -36.5336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PAULAPLA 2021-07-04T00:00:00.000 0 Wavefunction bromuconazole_trans CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9238218 RMSD=4.523e-09 Dipole=-0.5832122,-1.5040107,0.5437166 Quadrupole=3.0018901,-7.2606484,4.2587583,7.9067784,-6.5970898,7.1017534 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -0.2310182875 -4.2713979994 1.0931680904 0 0.8516957457 1.2503015431 2.4385587064 0 3.9630930066 3.0811715735 -1.562314076 0 -1.3745099244 -0.9119414748 -0.9846616086 0 -2.3569678282 1.701129553 -0.336054871 0 -1.8072340218 2.9455212727 -0.2946455111 0 -3.1070299672 2.7162288353 -2.1262106615 0 -0.8613772778 -0.2213836497 0.1787983045 0 -0.5674111727 -1.3441223806 1.2240170818 0 -1.1418464264 -2.5933434631 0.5550112263 0 -2.011805594 0.6906435907 0.652026907 0 -0.9800210101 -2.2867270012 -0.924709942 0 0.3767985582 0.5923465419 -0.2144468457 0 1.1817774093 1.2828629784 0.70074567 0 0.7206743343 0.7080544336 -1.5650684191 0 2.2789336569 2.0420976251 0.3054039537 0 1.8089910441 1.4589386188 -1.9954063908 0 -3.1210399664 1.583804696 -1.4375199519 0 2.5784781871 2.119961119 -1.0480827909 0 -2.2890968758 3.5142837609 -1.3850434348 0 -1.0289725068 -1.1416794034 2.1895721702 0 0.505989866 -1.4510282318 1.3732909251 0 -2.1879931423 -2.7522377085 0.8072513054 0 -1.7497578104 1.2087776165 1.5709401958 0 -2.8895959648 0.0699615112 0.8334881062 0 0.059520912 -2.4111921725 -1.2508527633 0 -1.6421955042 -2.85627624 -1.575947769 0 0.1119465879 0.1970995453 -2.2981720673 0 2.8792139979 2.562316343 1.0393134906 0 2.0462992488 1.5281917442 -3.0491716411 0 -3.6521601577 0.6790047349 -1.6857644222 0 -2.0487172431 4.5325942485 -1.650561997 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-4.2714,1.0932;.8517,1.2503,2.4386;3.9631,3.0812,-1.5623;-1.3745,-.9119,-.9847;-2.357,1.7011,-.3361;-1.8072,2.9455,-.2946;-3.107,2.7162,-2.1262;-.8614,-.2214,.1788;-.5674,-1.3441,1.224;-1.1418,-2.5933,.555;-2.0118,.6906,.652;-.98,-2.2867,-.9247;.3768,.5923,-.2144;1.1818,1.2829,.7007;.7207,.7081,-1.5651;2.2789,2.0421,.3054;1.809,1.4589,-1.9954;-3.121,1.5838,-1.4375;2.5785,2.12,-1.0481;-2.2891,3.5143,-1.385;-1.029,-1.1417,2.1896;.506,-1.451,1.3733;-2.188,-2.7522,.8073;-1.7498,1.2088,1.5709;-2.8896,.07,.8335;.0595,-2.4112,-1.2509;-1.6422,-2.8563,-1.5759;.1119,.1971,-2.2982;2.8792,2.5623,1.0393;2.0463,1.5282,-3.0492;-3.6522,.679,-1.6858;-2.0487,4.5326,-1.6506; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 bromuconazole_trans CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2256.0812139436 32 32 32 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 -0.0437870518 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.785457 0.000000 8.871439 5.388865 0.000000 4.112286 4.620576 6.690937 0.000000 6.498725 4.265823 6.584178 2.866017 0.000000 7.516276 4.173018 5.909489 3.942511 1.361041 0.000000 8.213572 6.217521 7.101958 4.179519 2.190360 2.257582 0.000000 4.199529 3.194839 6.100316 1.447002 2.489563 3.338874 4.357246 0.000000 2.949445 3.196875 6.918984 2.390910 3.861334 4.716412 5.844668 1.561871 0.000000 1.983706 4.721818 7.921085 2.291689 4.551156 5.643020 6.264380 2.417931 1.529084 0.000000 5.290337 3.421192 6.805685 2.377640 1.454828 2.454081 3.608478 1.542473 2.560024 3.398649 0.000000 2.927756 5.213188 7.324974 1.431521 4.259753 5.334574 5.567525 2.344664 2.382389 1.519795 3.523551 0.000000 5.072998 2.774323 4.568644 2.433761 2.952570 3.211520 4.505860 1.532931 2.590487 3.612059 2.542807 3.261058 0.000000 5.744545 1.769183 4.011368 3.767276 3.711148 3.562222 5.332925 2.590303 3.199145 4.521664 3.248395 4.478555 1.400850 0.000000 5.724237 4.042305 4.018081 2.711283 3.459560 3.607014 4.358780 2.531366 3.694535 4.343150 3.518844 3.503019 1.398505 2.382632 0.000000 6.839639 2.685945 2.721110 4.872193 4.692474 4.227647 5.947756 3.873103 4.517966 5.766399 4.511875 5.556320 2.447476 1.391576 2.776060 0.000000 6.821854 4.540924 2.731184 4.096017 4.490804 4.263754 5.075938 3.831647 4.885604 5.624328 4.711440 4.791137 2.444171 2.773740 1.390486 2.419638 0.000000 7.002857 5.560381 7.241728 3.079642 1.345658 2.210547 1.325472 3.313196 4.709305 5.033483 2.528704 4.452859 3.835853 4.814248 3.942331 5.692761 4.963067 0.000000 7.302582 3.986823 1.762248 4.982225 5.004101 4.525891 5.817465 4.338172 5.201820 6.214979 5.099414 5.665425 2.806412 2.389541 2.390019 1.388422 1.387978 5.737912 0.000000 8.425797 5.441519 6.269680 4.537427 2.095832 1.320852 1.362070 4.294088 5.777154 6.510231 3.492777 5.964672 4.124926 4.623497 4.118987 5.088403 4.625074 2.102768 5.074541 0.000000 3.410861 3.052946 7.538557 3.201240 4.027894 4.845847 6.150428 2.217711 1.089183 2.189031 2.586003 3.318476 3.280601 3.603113 4.536530 4.962738 5.686062 4.996079 5.842466 6.003647 0.000000 2.928504 2.924293 6.411722 3.063794 4.588517 5.240483 6.531956 2.192836 1.088991 2.165602 3.383234 2.861368 2.590942 2.895370 3.652627 4.060251 4.638301 5.501474 4.786463 6.330501 1.765820 0.000000 2.493862 5.284051 8.802236 2.694327 4.600889 5.815807 6.273273 2.925762 2.186954 1.087794 3.450879 2.162310 4.336850 5.258206 5.105083 6.571981 6.447075 4.971000 7.063982 6.639704 2.418272 3.044847 0.000000 5.706764 2.742635 6.779366 3.342059 2.061006 2.549508 4.217051 2.184637 2.834713 3.982184 1.086984 4.363407 2.844264 3.058860 4.023470 4.304226 5.044413 3.327445 5.140347 3.787359 2.535130 3.493140 4.057698 0.000000 5.097340 4.238717 7.859173 2.562282 2.076592 3.273078 3.976157 2.151086 2.746760 3.197713 1.090271 3.505955 3.469926 4.250274 4.381129 5.557148 5.657616 2.739118 6.135360 4.140753 2.601722 3.759628 2.908220 1.771996 0.000000 3.006528 5.257931 6.745439 2.091663 4.856693 5.752694 6.089642 2.772583 2.767067 2.176605 4.187210 1.096589 3.193125 4.325996 3.203990 5.213398 4.311951 5.109874 5.188219 6.375365 3.825311 2.829731 3.066500 4.933577 4.381540 0.000000 3.334392 6.260969 8.165337 2.049808 4.776838 5.943890 5.788034 3.260593 3.358805 2.204647 4.204893 1.089482 4.221732 5.503692 4.276415 6.550481 5.541454 4.681929 6.546424 6.406166 4.182705 3.909914 2.447112 5.141900 3.990521 1.788750 0.000000 5.620168 4.908470 4.867308 2.272627 3.493930 3.905278 4.091136 2.694043 3.904191 4.183207 3.668458 3.041083 2.137353 3.364064 1.081233 3.857261 2.136320 3.621585 3.368070 4.195536 4.820153 4.043666 4.861272 4.411288 4.339668 2.811194 3.594680 0.000000 7.508402 2.791075 2.865741 5.853299 5.481868 4.887646 6.773430 4.741466 5.212831 6.556242 5.251212 6.501100 3.422686 2.152422 3.857510 1.081475 3.401815 6.564696 2.154842 5.787503 5.506051 4.674470 7.346763 4.852018 6.287556 6.158841 7.526213 4.938707 0.000000 7.482005 5.623121 2.880380 4.681708 5.174908 4.944285 5.368435 4.683523 5.774237 6.335729 5.555949 5.312773 3.420337 3.856094 2.152317 3.401675 1.082373 5.413124 2.153546 5.050697 6.635506 5.550359 7.150056 5.988114 6.447057 4.764450 5.915990 2.465264 4.298706 0.000000 6.628210 6.133607 7.986096 2.865370 2.131661 3.236674 2.154401 3.475020 4.698462 4.693721 2.855900 4.063877 4.290081 5.424668 4.374596 6.403175 5.525246 1.078136 6.426807 3.160250 5.021378 5.584360 4.486907 3.808664 2.701679 4.849231 4.068197 3.843927 7.323371 5.920510 0.000000 9.399062 5.992224 6.185166 5.526387 3.136900 2.101339 2.155331 5.230358 6.707702 7.514383 4.479270 6.940613 4.844699 5.150291 4.722705 5.362550 4.944511 3.144936 5.253067 1.079462 6.927041 7.174535 7.689540 4.638449 5.176164 7.267779 7.400421 4.887165 5.949952 5.267989 4.174017 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3813,-.9612,-.2727;.6308,-1.0509,2.6156;4.2423,-2.9443,-.9075;-.9891,1.2241,-1.0654;.994,2.6157,.4659;2.2754,2.3477,.8383;2.2388,3.8687,-.8296;-.5423,.6753,.1967;-1.7965,-.0319,.8019;-2.9138,.369,-.1621;-.1272,1.8935,1.047;-2.1758,.5392,-1.4797;.6394,-.2703,-.0467;1.2306,-1.056,.9511;1.2117,-.3387,-1.3209;2.3261,-1.8775,.7032;2.3069,-1.1474,-1.6036;.9956,3.5179,-.5325;2.8527,-1.9109,-.5811;2.9813,3.1243,.0363;-1.9975,.2855,1.8242;-1.6602,-1.1123,.7993;-3.4009,1.2956,.1336;.1635,1.5917,2.05;-.9783,2.5715,1.1139;-1.932,-.429,-1.9332;-2.6919,1.1673,-2.2051;.7864,.265,-2.1107;2.7575,-2.4712,1.4975;2.726,-1.1755,-2.6012;.0908,3.8773,-.9958;4.0594,3.1588,.0798; 0.2848366 0.1465278 0.1180579 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= 554 RedAO= T EigKep= 2.36D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.62D-07 NBFU= 551 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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92382179239 -4236.92382179277 -0.000000000384 -4236.92382179 2 4.228532958609e+03 -1.457910925988e+04 3.857622729128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0026 247.84 0.0035 0.000 93 95 0.37631 93 96 -0.12009 93 97 0.10851 94 95 0.18545 94 96 0.53490 -4236.73997986 2 Singlet-A 5.4298 228.34 0.1374 0.000 92 95 -0.10886 93 96 -0.22169 94 95 0.61163 94 96 -0.22137 3 Singlet-A 5.6144 220.83 0.0162 0.000 94 97 0.57912 94 98 -0.26826 94 99 -0.19124 4 Singlet-A 5.6848 218.10 0.0059 0.000 91 97 -0.11620 94 97 0.27158 94 98 0.45451 94 99 0.38186 5 Singlet-A 5.7444 215.84 0.0048 0.000 89 97 -0.10326 90 97 0.10226 91 95 -0.24348 91 96 0.14388 91 97 0.33785 92 95 0.42736 92 96 -0.12280 92 97 -0.10345 93 96 -0.15073 94 97 0.16006 6 Singlet-A 5.7772 214.61 0.0285 0.000 91 97 -0.11699 92 95 0.30177 92 96 0.54295 93 95 0.11464 93 96 -0.17004 94 96 -0.17411 7 Singlet-A 5.8060 213.55 0.0247 0.000 89 97 0.10207 91 95 0.17669 91 96 -0.11225 91 97 -0.29836 92 95 0.35746 92 96 -0.26096 92 97 0.19377 93 95 -0.24815 8 Singlet-A 5.8681 211.29 0.0039 0.000 90 95 -0.29408 90 96 0.18698 90 97 0.51699 93 97 0.18757 94 97 -0.14662 9 Singlet-A 5.9649 207.86 0.0080 0.000 90 97 0.12334 93 95 0.10551 93 97 -0.31271 93 98 0.43841 93 99 0.35149 10 Singlet-A 5.9976 206.72 0.1234 0.000 92 96 -0.10161 93 95 0.19339 93 96 0.14329 94 96 -0.12239 94 98 -0.37785 94 99 0.47617 PT53968.900S Sun Jul 4 16:25:37 2021 -482.82547 -101.56568 -101.56336 -62.47840 -56.29863 -56.29489 -56.29484 -19.14793 -14.40681 -14.34524 -14.31415 -10.26515 -10.25536 -10.25047 -10.24224 -10.23947 -10.23174 -10.22675 -10.22324 -10.20919 -10.20133 -10.19393 -10.19251 -10.19115 -9.48063 -9.47791 -8.68794 -7.24511 -7.24244 -7.23551 -7.23510 -7.23280 -7.23242 -6.51891 -6.50660 -6.50646 -2.62984 -2.62639 -2.62628 -2.61651 -2.61650 -1.08988 -1.06665 -0.91985 -0.91321 -0.88343 -0.85478 -0.83905 -0.83578 -0.80188 -0.76116 -0.74883 -0.74100 -0.70960 -0.63930 -0.63450 -0.62645 -0.60921 -0.60578 -0.58472 -0.55221 -0.53095 -0.51350 -0.50781 -0.49035 -0.47906 -0.47525 -0.46719 -0.45923 -0.44586 -0.43912 -0.43381 -0.42813 -0.41501 -0.41092 -0.40392 -0.38904 -0.38340 -0.37081 -0.36657 -0.35930 -0.35145 -0.34220 -0.33141 -0.32971 -0.32437 -0.30586 -0.29487 -0.29109 -0.28854 -0.28376 -0.27608 -0.26944 -0.25578 -0.03806 -0.03611 -0.02746 -0.01219 -0.01021 0.00049 0.00870 0.01428 0.01800 0.02323 0.02793 0.03332 0.03582 0.03660 0.04245 0.04740 0.05090 0.05600 0.06160 0.06290 0.06462 0.06623 0.07061 0.07315 0.07715 0.08051 0.08722 0.09161 0.09331 0.09715 0.10153 0.10448 0.10693 0.11113 0.11391 0.11740 0.12118 0.12520 0.12843 0.13223 0.13461 0.13925 0.14254 0.14570 0.14662 0.15249 0.15528 0.15994 0.16432 0.16746 0.17294 0.17642 0.17988 0.18095 0.18281 0.18501 0.19014 0.19170 0.19395 0.19864 0.20166 0.20417 0.20812 0.21541 0.21923 0.22204 0.22356 0.22579 0.22664 0.23099 0.23444 0.23556 0.23923 0.24073 0.24706 0.24978 0.25478 0.25587 0.26013 0.26480 0.26724 0.27196 0.27328 0.27659 0.28196 0.28457 0.28745 0.29028 0.29642 0.30234 0.30384 0.30904 0.31346 0.31932 0.32424 0.32458 0.32664 0.33137 0.33297 0.34287 0.34693 0.34910 0.36082 0.37145 0.37324 0.38470 0.39626 0.40063 0.41154 0.41426 0.41961 0.42628 0.43033 0.44042 0.44190 0.44937 0.45878 0.46090 0.46581 0.47228 0.47803 0.48347 0.48829 0.49607 0.51092 0.51195 0.52463 0.53039 0.54441 0.54795 0.55028 0.56207 0.57574 0.57917 0.58498 0.59347 0.59906 0.60239 0.60999 0.61266 0.61489 0.62615 0.63260 0.63387 0.64035 0.64514 0.65830 0.65908 0.67068 0.67367 0.68215 0.68536 0.69018 0.69691 0.69943 0.70356 0.70567 0.71717 0.72189 0.72505 0.73206 0.73597 0.74158 0.75510 0.75889 0.76395 0.77349 0.78324 0.79302 0.79394 0.79800 0.80964 0.82384 0.83652 0.84323 0.85447 0.85932 0.86150 0.86873 0.87803 0.88023 0.88922 0.89069 0.89630 0.89965 0.90317 0.90874 0.92059 0.92233 0.92947 0.94102 0.94463 0.95590 0.95682 0.96868 0.97180 0.98129 0.99539 1.00219 1.00674 1.01471 1.02545 1.03408 1.03565 1.05548 1.06471 1.09343 1.10683 1.11561 1.12229 1.12873 1.14273 1.15099 1.16397 1.17577 1.19325 1.20712 1.21646 1.22892 1.23724 1.25320 1.27060 1.27587 1.28623 1.29565 1.31414 1.32228 1.33161 1.34502 1.35965 1.36813 1.38178 1.39685 1.41117 1.43316 1.45925 1.47233 1.48848 1.50251 1.51733 1.52889 1.54238 1.55663 1.56034 1.56959 1.57343 1.58320 1.58893 1.59435 1.60485 1.61513 1.62343 1.62764 1.65426 1.66949 1.68213 1.68505 1.69632 1.70126 1.70763 1.72145 1.74179 1.74355 1.75127 1.75800 1.76464 1.76828 1.78947 1.79169 1.80251 1.81341 1.82751 1.83743 1.84396 1.86160 1.87346 1.88247 1.88624 1.91329 1.92231 1.93985 1.94603 1.96367 1.96671 1.97550 1.97987 1.99362 1.99915 2.02032 2.03857 2.04083 2.06625 2.07597 2.08574 2.10637 2.11067 2.12198 2.14337 2.16868 2.19032 2.19950 2.21524 2.23091 2.24803 2.24964 2.26909 2.27130 2.28001 2.29818 2.30350 2.31870 2.32361 2.33316 2.34336 2.36481 2.39485 2.40173 2.40913 2.43124 2.43707 2.45500 2.47580 2.48132 2.50758 2.51846 2.52755 2.54524 2.55687 2.56856 2.57933 2.59537 2.59925 2.61704 2.62754 2.63284 2.66892 2.68210 2.69585 2.70493 2.71867 2.73075 2.75097 2.75463 2.76981 2.77208 2.78988 2.79286 2.80671 2.82115 2.82843 2.83780 2.84352 2.85703 2.86312 2.86668 2.86871 2.89425 2.90568 2.92355 2.93480 2.94759 2.95573 2.96678 2.99839 3.01521 3.05069 3.07011 3.09691 3.10086 3.12117 3.13218 3.14045 3.17351 3.19154 3.20970 3.24879 3.25620 3.26606 3.30292 3.36857 3.38746 3.43962 3.52199 3.54430 3.56003 3.57520 3.66273 3.67789 3.69968 3.76380 3.80046 3.80483 3.82919 3.84793 3.87464 3.88555 3.95094 4.00382 4.05305 4.07568 4.08731 4.11116 4.15885 4.16831 4.17680 4.19210 4.19775 4.31015 4.33803 4.35703 4.39873 4.46832 4.57669 4.64619 4.81158 4.82964 5.09172 5.20731 5.44363 5.48242 5.65589 6.76089 7.59180 7.60406 7.72614 9.77773 9.84465 23.52127 23.77346 23.78531 23.88092 23.88563 23.89899 23.92789 23.94434 23.95599 23.96699 24.03854 24.07052 24.15670 25.83828 25.95054 26.11116 26.32699 26.60364 26.79036 35.47923 35.54194 35.68038 48.02309 49.98301 215.77046 215.85081 289.78916 289.80216 289.944231020 .83436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.105102 0.166773 0.405829 -0.084559 0.080266 -0.114981 -0.255092 0.485605 -0.497819 0.103962 -0.939780 -0.388336 0.852836 -0.545231 -0.679238 -0.235584 -1.165408 0.036787 0.521437 -0.088034 0.217831 0.215536 0.236600 0.225231 0.225863 0.196497 0.205377 0.185509 0.195416 0.181060 0.186746 0.174002 0.00000 -4.3040 0.3600 0.2597 4.3268 -158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596 -6.2210 -4.6530 10.8740 -15.6224 0.5022 4.6596 -104.1360 -77.1345 -16.1417 -109.7526 8.0283 5.1405 -55.7759 -19.6006 31.9439 6.0106 -6199.9698 -3697.3543 -1259.3989 112.8692 63.6964 -136.4933 93.9066 14.7576 21.0658 -1638.5032 -1219.4443 -821.9104 7.1401 109.9603 -36.5336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PAULAPLA 2021-07-04T00:00:00.000 0 Electronic spectrum bromuconazole_trans CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9238218 RMSD=4.515e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -0.2310182875 -4.2713979994 1.0931680904 0 0.8516957457 1.2503015431 2.4385587064 0 3.9630930066 3.0811715735 -1.562314076 0 -1.3745099244 -0.9119414748 -0.9846616086 0 -2.3569678282 1.701129553 -0.336054871 0 -1.8072340218 2.9455212727 -0.2946455111 0 -3.1070299672 2.7162288353 -2.1262106615 0 -0.8613772778 -0.2213836497 0.1787983045 0 -0.5674111727 -1.3441223806 1.2240170818 0 -1.1418464264 -2.5933434631 0.5550112263 0 -2.011805594 0.6906435907 0.652026907 0 -0.9800210101 -2.2867270012 -0.924709942 0 0.3767985582 0.5923465419 -0.2144468457 0 1.1817774093 1.2828629784 0.70074567 0 0.7206743343 0.7080544336 -1.5650684191 0 2.2789336569 2.0420976251 0.3054039537 0 1.8089910441 1.4589386188 -1.9954063908 0 -3.1210399664 1.583804696 -1.4375199519 0 2.5784781871 2.119961119 -1.0480827909 0 -2.2890968758 3.5142837609 -1.3850434348 0 -1.0289725068 -1.1416794034 2.1895721702 0 0.505989866 -1.4510282318 1.3732909251 0 -2.1879931423 -2.7522377085 0.8072513054 0 -1.7497578104 1.2087776165 1.5709401958 0 -2.8895959648 0.0699615112 0.8334881062 0 0.059520912 -2.4111921725 -1.2508527633 0 -1.6421955042 -2.85627624 -1.575947769 0 0.1119465879 0.1970995453 -2.2981720673 0 2.8792139979 2.562316343 1.0393134906 0 2.0462992488 1.5281917442 -3.0491716411 0 -3.6521601577 0.6790047349 -1.6857644222 0 -2.0487172431 4.5325942485 -1.650561997 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.231,-4.2714,1.0932;.8517,1.2503,2.4386;3.9631,3.0812,-1.5623;-1.3745,-.9119,-.9847;-2.357,1.7011,-.3361;-1.8072,2.9455,-.2946;-3.107,2.7162,-2.1262;-.8614,-.2214,.1788;-.5674,-1.3441,1.224;-1.1418,-2.5933,.555;-2.0118,.6906,.652;-.98,-2.2867,-.9247;.3768,.5923,-.2144;1.1818,1.2829,.7007;.7207,.7081,-1.5651;2.2789,2.0421,.3054;1.809,1.4589,-1.9954;-3.121,1.5838,-1.4375;2.5785,2.12,-1.0481;-2.2891,3.5143,-1.385;-1.029,-1.1417,2.1896;.506,-1.451,1.3733;-2.188,-2.7522,.8073;-1.7498,1.2088,1.5709;-2.8896,.07,.8335;.0595,-2.4112,-1.2509;-1.6422,-2.8563,-1.5759;.1119,.1971,-2.2982;2.8792,2.5623,1.0393;2.0463,1.5282,-3.0492;-3.6522,.679,-1.6858;-2.0487,4.5326,-1.6506; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromuconazole_trans CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 930 A 930 1384 1052 94 94 2256.0812139436 32 32 32 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 -0.0437870518 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.785457 0.000000 8.871439 5.388865 0.000000 4.112286 4.620576 6.690937 0.000000 6.498725 4.265823 6.584178 2.866017 0.000000 7.516276 4.173018 5.909489 3.942511 1.361041 0.000000 8.213572 6.217521 7.101958 4.179519 2.190360 2.257582 0.000000 4.199529 3.194839 6.100316 1.447002 2.489563 3.338874 4.357246 0.000000 2.949445 3.196875 6.918984 2.390910 3.861334 4.716412 5.844668 1.561871 0.000000 1.983706 4.721818 7.921085 2.291689 4.551156 5.643020 6.264380 2.417931 1.529084 0.000000 5.290337 3.421192 6.805685 2.377640 1.454828 2.454081 3.608478 1.542473 2.560024 3.398649 0.000000 2.927756 5.213188 7.324974 1.431521 4.259753 5.334574 5.567525 2.344664 2.382389 1.519795 3.523551 0.000000 5.072998 2.774323 4.568644 2.433761 2.952570 3.211520 4.505860 1.532931 2.590487 3.612059 2.542807 3.261058 0.000000 5.744545 1.769183 4.011368 3.767276 3.711148 3.562222 5.332925 2.590303 3.199145 4.521664 3.248395 4.478555 1.400850 0.000000 5.724237 4.042305 4.018081 2.711283 3.459560 3.607014 4.358780 2.531366 3.694535 4.343150 3.518844 3.503019 1.398505 2.382632 0.000000 6.839639 2.685945 2.721110 4.872193 4.692474 4.227647 5.947756 3.873103 4.517966 5.766399 4.511875 5.556320 2.447476 1.391576 2.776060 0.000000 6.821854 4.540924 2.731184 4.096017 4.490804 4.263754 5.075938 3.831647 4.885604 5.624328 4.711440 4.791137 2.444171 2.773740 1.390486 2.419638 0.000000 7.002857 5.560381 7.241728 3.079642 1.345658 2.210547 1.325472 3.313196 4.709305 5.033483 2.528704 4.452859 3.835853 4.814248 3.942331 5.692761 4.963067 0.000000 7.302582 3.986823 1.762248 4.982225 5.004101 4.525891 5.817465 4.338172 5.201820 6.214979 5.099414 5.665425 2.806412 2.389541 2.390019 1.388422 1.387978 5.737912 0.000000 8.425797 5.441519 6.269680 4.537427 2.095832 1.320852 1.362070 4.294088 5.777154 6.510231 3.492777 5.964672 4.124926 4.623497 4.118987 5.088403 4.625074 2.102768 5.074541 0.000000 3.410861 3.052946 7.538557 3.201240 4.027894 4.845847 6.150428 2.217711 1.089183 2.189031 2.586003 3.318476 3.280601 3.603113 4.536530 4.962738 5.686062 4.996079 5.842466 6.003647 0.000000 2.928504 2.924293 6.411722 3.063794 4.588517 5.240483 6.531956 2.192836 1.088991 2.165602 3.383234 2.861368 2.590942 2.895370 3.652627 4.060251 4.638301 5.501474 4.786463 6.330501 1.765820 0.000000 2.493862 5.284051 8.802236 2.694327 4.600889 5.815807 6.273273 2.925762 2.186954 1.087794 3.450879 2.162310 4.336850 5.258206 5.105083 6.571981 6.447075 4.971000 7.063982 6.639704 2.418272 3.044847 0.000000 5.706764 2.742635 6.779366 3.342059 2.061006 2.549508 4.217051 2.184637 2.834713 3.982184 1.086984 4.363407 2.844264 3.058860 4.023470 4.304226 5.044413 3.327445 5.140347 3.787359 2.535130 3.493140 4.057698 0.000000 5.097340 4.238717 7.859173 2.562282 2.076592 3.273078 3.976157 2.151086 2.746760 3.197713 1.090271 3.505955 3.469926 4.250274 4.381129 5.557148 5.657616 2.739118 6.135360 4.140753 2.601722 3.759628 2.908220 1.771996 0.000000 3.006528 5.257931 6.745439 2.091663 4.856693 5.752694 6.089642 2.772583 2.767067 2.176605 4.187210 1.096589 3.193125 4.325996 3.203990 5.213398 4.311951 5.109874 5.188219 6.375365 3.825311 2.829731 3.066500 4.933577 4.381540 0.000000 3.334392 6.260969 8.165337 2.049808 4.776838 5.943890 5.788034 3.260593 3.358805 2.204647 4.204893 1.089482 4.221732 5.503692 4.276415 6.550481 5.541454 4.681929 6.546424 6.406166 4.182705 3.909914 2.447112 5.141900 3.990521 1.788750 0.000000 5.620168 4.908470 4.867308 2.272627 3.493930 3.905278 4.091136 2.694043 3.904191 4.183207 3.668458 3.041083 2.137353 3.364064 1.081233 3.857261 2.136320 3.621585 3.368070 4.195536 4.820153 4.043666 4.861272 4.411288 4.339668 2.811194 3.594680 0.000000 7.508402 2.791075 2.865741 5.853299 5.481868 4.887646 6.773430 4.741466 5.212831 6.556242 5.251212 6.501100 3.422686 2.152422 3.857510 1.081475 3.401815 6.564696 2.154842 5.787503 5.506051 4.674470 7.346763 4.852018 6.287556 6.158841 7.526213 4.938707 0.000000 7.482005 5.623121 2.880380 4.681708 5.174908 4.944285 5.368435 4.683523 5.774237 6.335729 5.555949 5.312773 3.420337 3.856094 2.152317 3.401675 1.082373 5.413124 2.153546 5.050697 6.635506 5.550359 7.150056 5.988114 6.447057 4.764450 5.915990 2.465264 4.298706 0.000000 6.628210 6.133607 7.986096 2.865370 2.131661 3.236674 2.154401 3.475020 4.698462 4.693721 2.855900 4.063877 4.290081 5.424668 4.374596 6.403175 5.525246 1.078136 6.426807 3.160250 5.021378 5.584360 4.486907 3.808664 2.701679 4.849231 4.068197 3.843927 7.323371 5.920510 0.000000 9.399062 5.992224 6.185166 5.526387 3.136900 2.101339 2.155331 5.230358 6.707702 7.514383 4.479270 6.940613 4.844699 5.150291 4.722705 5.362550 4.944511 3.144936 5.253067 1.079462 6.927041 7.174535 7.689540 4.638449 5.176164 7.267779 7.400421 4.887165 5.949952 5.267989 4.174017 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3813,-.9612,-.2727;.6308,-1.0509,2.6156;4.2423,-2.9443,-.9075;-.9891,1.2241,-1.0654;.994,2.6157,.4659;2.2754,2.3477,.8383;2.2388,3.8687,-.8296;-.5423,.6753,.1967;-1.7965,-.0319,.8019;-2.9138,.369,-.1621;-.1272,1.8935,1.047;-2.1758,.5392,-1.4797;.6394,-.2703,-.0467;1.2306,-1.056,.9511;1.2117,-.3387,-1.3209;2.3261,-1.8775,.7032;2.3069,-1.1474,-1.6036;.9956,3.5179,-.5325;2.8527,-1.9109,-.5811;2.9813,3.1243,.0363;-1.9975,.2855,1.8242;-1.6602,-1.1123,.7993;-3.4009,1.2956,.1336;.1635,1.5917,2.05;-.9783,2.5715,1.1139;-1.932,-.429,-1.9332;-2.6919,1.1673,-2.2051;.7864,.265,-2.1107;2.7575,-2.4712,1.4975;2.726,-1.1755,-2.6012;.0908,3.8773,-.9958;4.0594,3.1588,.0798; 0.2848366 0.1465278 0.1180579 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= 930 RedAO= T EigKep= 1.36D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 9.99D-07 NBFU= 926 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= 1028 1028 1028 1028 1028 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92713196649 -4236.98634380045 -0.059211833966 -4236.98622236952 0.000121430934 -4236.98675343458 -0.000531065061 -4236.98679459907 -0.000041164487 -4236.98679820605 -0.000003606980 -4236.98679885442 -0.000000648371 -4236.98679888664 -0.000000032222 -4236.98679889177 -0.000000005126 -4236.98679889262 -0.000000000851 -4236.98679889280 -0.000000000182 -4236.98679889299 -0.000000000189 -4236.98679889234 0.000000000648 -4236.98679889 13 4.228284604567e+03 -1.457930143015e+04 3.858000276337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603789157 LenY= 6602681401 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. PT50961S Sun Jul 4 17:18:59 2021 -482.82314 -101.56343 -101.56130 -62.47624 -56.29629 -56.29269 -56.29265 -19.14709 -14.40531 -14.34383 -14.31288 -10.26282 -10.25305 -10.24827 -10.23990 -10.23736 -10.22943 -10.22437 -10.22121 -10.20720 -10.19922 -10.19206 -10.19070 -10.18904 -9.47848 -9.47599 -8.68719 -7.24224 -7.23980 -7.23375 -7.23330 -7.23127 -7.23089 -6.51716 -6.50630 -6.50619 -2.62828 -2.62522 -2.62513 -2.61642 -2.61642 -1.08572 -1.06292 -0.91667 -0.91004 -0.88005 -0.85179 -0.83646 -0.83342 -0.79931 -0.75900 -0.74700 -0.73874 -0.70719 -0.63716 -0.63210 -0.62433 -0.60726 -0.60386 -0.58272 -0.55022 -0.52902 -0.51183 -0.50573 -0.48823 -0.47705 -0.47347 -0.46543 -0.45720 -0.44390 -0.43762 -0.43229 -0.42668 -0.41357 -0.40913 -0.40210 -0.38742 -0.38159 -0.37013 -0.36440 -0.35797 -0.35031 -0.34130 -0.33076 -0.32860 -0.32327 -0.30509 -0.29401 -0.29044 -0.28847 -0.28327 -0.27505 -0.26877 -0.25487 -0.03881 -0.03660 -0.02640 -0.01326 -0.01024 -0.00054 0.00766 0.01307 0.01674 0.02175 0.02714 0.03216 0.03393 0.03525 0.04141 0.04499 0.04952 0.05523 0.05974 0.06102 0.06253 0.06545 0.06891 0.07089 0.07533 0.07855 0.08535 0.08983 0.09186 0.09467 0.09838 0.10233 0.10458 0.10777 0.11067 0.11453 0.11868 0.12133 0.12583 0.13000 0.13258 0.13570 0.13848 0.14048 0.14180 0.14737 0.15027 0.15605 0.15920 0.16211 0.16712 0.17127 0.17222 0.17455 0.17723 0.17910 0.18429 0.18525 0.18810 0.19054 0.19431 0.19754 0.19959 0.20780 0.21258 0.21497 0.21520 0.21772 0.21786 0.22193 0.22613 0.22633 0.23030 0.23237 0.23612 0.24133 0.24377 0.24508 0.24837 0.25299 0.25435 0.25800 0.26085 0.26387 0.26801 0.26924 0.27172 0.27438 0.27824 0.28147 0.28595 0.28781 0.29428 0.29575 0.29835 0.30143 0.30385 0.30622 0.31056 0.31373 0.31512 0.32029 0.32458 0.32957 0.33492 0.33657 0.34061 0.34237 0.35313 0.35597 0.35734 0.36142 0.36457 0.36819 0.37376 0.37741 0.38458 0.38974 0.39320 0.39467 0.40164 0.40732 0.41423 0.41651 0.41929 0.42704 0.42849 0.43270 0.43551 0.44168 0.44212 0.44960 0.45210 0.45644 0.45937 0.46652 0.47179 0.47530 0.47715 0.48208 0.48363 0.49461 0.49612 0.50450 0.50772 0.51173 0.51466 0.51991 0.52190 0.52788 0.53139 0.53352 0.54404 0.54783 0.55203 0.55424 0.55995 0.56320 0.56612 0.56643 0.57189 0.57316 0.57950 0.58691 0.58973 0.59051 0.59388 0.59955 0.60608 0.61028 0.61391 0.61613 0.62410 0.62485 0.63063 0.63675 0.63830 0.64862 0.64962 0.65781 0.66366 0.66757 0.66933 0.67190 0.67669 0.68910 0.69171 0.69382 0.70083 0.70397 0.70584 0.71373 0.71715 0.72409 0.72962 0.73342 0.73834 0.74220 0.74493 0.75193 0.75794 0.76096 0.76729 0.77616 0.77962 0.78366 0.78685 0.79047 0.80248 0.80667 0.81580 0.81735 0.82863 0.84027 0.84492 0.85125 0.85415 0.86200 0.86612 0.87259 0.87692 0.88995 0.90105 0.90188 0.90546 0.91054 0.91967 0.92582 0.93194 0.93934 0.95389 0.96206 0.96581 0.97016 0.97161 0.98309 0.98611 0.99372 0.99764 1.00225 1.01034 1.01890 1.02316 1.03124 1.03340 1.03807 1.04241 1.04518 1.05151 1.05295 1.05908 1.06958 1.07530 1.07847 1.08160 1.09484 1.10249 1.10484 1.11236 1.11381 1.12309 1.12697 1.13197 1.13784 1.14759 1.15315 1.15547 1.16047 1.16891 1.16908 1.17720 1.18564 1.18874 1.19141 1.20611 1.20706 1.21069 1.21671 1.22501 1.22962 1.23805 1.24014 1.24203 1.25038 1.25621 1.25826 1.26458 1.27170 1.27575 1.28126 1.28864 1.29432 1.29713 1.30387 1.30729 1.30981 1.31363 1.31833 1.32285 1.33307 1.33830 1.33999 1.35043 1.35259 1.35775 1.36106 1.37299 1.38072 1.38528 1.39210 1.39752 1.40109 1.40405 1.40644 1.41941 1.42741 1.43278 1.44229 1.44690 1.45257 1.45523 1.45685 1.46748 1.47901 1.48251 1.49318 1.51173 1.51347 1.52194 1.52406 1.53266 1.54787 1.55002 1.55331 1.56289 1.56601 1.56936 1.57577 1.59016 1.60199 1.60815 1.61302 1.61475 1.62542 1.63343 1.64067 1.64636 1.65523 1.65890 1.67260 1.67717 1.67982 1.68291 1.69826 1.70466 1.71870 1.72551 1.72919 1.73119 1.74887 1.75582 1.76828 1.78110 1.78501 1.79521 1.80773 1.81677 1.81981 1.82499 1.84031 1.84692 1.85257 1.86813 1.87589 1.87981 1.89146 1.90255 1.90529 1.92704 1.93046 1.94148 1.95115 1.95461 1.96428 1.98213 1.98883 1.99342 2.00588 2.01588 2.03293 2.03967 2.04149 2.04907 2.05342 2.06585 2.07801 2.08309 2.09302 2.10150 2.10827 2.11706 2.13065 2.13609 2.14331 2.15449 2.15897 2.16849 2.17298 2.17730 2.19954 2.20363 2.20772 2.21215 2.21743 2.22161 2.23498 2.23990 2.24870 2.25922 2.26292 2.28198 2.28828 2.29200 2.30134 2.32890 2.33570 2.34305 2.35704 2.36632 2.36959 2.38988 2.39785 2.40240 2.40582 2.42350 2.43294 2.43489 2.44274 2.45950 2.47287 2.48995 2.49836 2.51049 2.52215 2.54162 2.55392 2.56322 2.58323 2.59906 2.61160 2.63451 2.63869 2.65057 2.65918 2.68212 2.71030 2.72327 2.72935 2.74282 2.77433 2.77708 2.78772 2.79735 2.80925 2.82092 2.82494 2.82660 2.84389 2.85125 2.85657 2.86284 2.88110 2.89073 2.89306 2.89816 2.90608 2.92863 2.93261 2.93856 2.94566 2.95773 2.97039 2.97354 2.99145 2.99195 2.99643 3.00908 3.01225 3.02505 3.02806 3.03906 3.06208 3.06536 3.08176 3.09121 3.09759 3.10282 3.11238 3.13236 3.13862 3.15437 3.16287 3.16649 3.17356 3.18520 3.19556 3.20825 3.21037 3.21789 3.22219 3.23023 3.23989 3.24274 3.25578 3.26748 3.27309 3.28663 3.29791 3.30042 3.30840 3.32157 3.33302 3.33895 3.35432 3.35583 3.37668 3.38519 3.38895 3.39836 3.40827 3.41922 3.42588 3.43877 3.44744 3.45650 3.45973 3.47122 3.47520 3.48597 3.49294 3.50310 3.50703 3.52254 3.53253 3.53891 3.56134 3.56773 3.57680 3.59528 3.60780 3.62178 3.64197 3.64884 3.65400 3.65609 3.66489 3.67428 3.69374 3.70342 3.71252 3.72894 3.73517 3.76111 3.76632 3.76889 3.79317 3.80460 3.81755 3.83503 3.84113 3.85715 3.87975 3.88485 3.89781 3.91090 3.92289 3.95332 3.96702 3.98644 4.00208 4.01830 4.02554 4.03685 4.04818 4.05998 4.07803 4.07842 4.09597 4.10130 4.11027 4.12837 4.13918 4.15316 4.16551 4.16661 4.17372 4.19393 4.20027 4.21217 4.22503 4.23233 4.24398 4.26554 4.26866 4.27578 4.28239 4.30410 4.33299 4.33754 4.33886 4.35112 4.37807 4.38209 4.39112 4.40532 4.41803 4.43218 4.43631 4.44155 4.45777 4.46823 4.48806 4.49975 4.52155 4.52438 4.54149 4.55233 4.55822 4.57357 4.58950 4.60193 4.61771 4.62378 4.64722 4.65867 4.66733 4.67876 4.68903 4.73468 4.74025 4.77099 4.79863 4.81046 4.82525 4.83323 4.85293 4.88250 4.89853 4.90584 4.92228 4.93792 4.95034 4.96523 4.97636 5.02097 5.07152 5.08428 5.12556 5.13537 5.15309 5.16971 5.19387 5.20110 5.23597 5.24834 5.25452 5.26748 5.27309 5.29467 5.30018 5.36148 5.39099 5.40515 5.44149 5.45981 5.48671 5.50673 5.52434 5.53853 5.56994 5.61683 5.67176 5.71381 5.74335 5.76875 5.78063 5.78763 5.81841 5.84210 5.86010 5.88420 5.89323 5.91528 5.93505 5.96415 6.00107 6.07801 6.12899 6.16178 6.16968 6.23798 6.42472 6.44139 6.55583 6.58486 6.68421 6.98198 7.10006 7.12695 7.16279 7.18217 7.19346 7.20723 7.21188 7.21607 7.25194 7.27702 7.29271 7.30164 7.32485 7.35847 7.37346 7.39033 7.39317 7.41348 7.41817 7.42568 7.44317 7.45569 7.46631 7.47073 7.50569 7.53723 7.54875 7.57143 7.61902 7.63334 7.65247 7.66073 7.67558 7.67940 7.69992 7.72946 7.75596 7.80252 7.83253 7.84887 7.85494 7.87103 7.90340 7.93605 7.94756 7.96308 7.97984 7.98535 8.02510 8.05046 8.05549 8.11064 8.11679 8.14394 8.24126 8.26465 8.26929 8.28246 8.34480 8.39197 8.41157 8.44240 8.47968 8.59937 8.72314 8.73425 8.73791 8.83112 8.85347 8.91554 8.95374 9.07159 9.35423 10.03173 10.10259 10.19944 10.44713 10.50370 10.54053 10.55516 10.58020 10.67371 10.71290 10.79408 10.91007 10.98994 11.09263 11.28312 11.49026 12.29891 14.51874 14.59294 14.62702 14.93406 15.14767 24.03104 24.29686 24.43465 24.47813 24.49935 24.51386 24.92512 24.95397 24.99028 25.14982 25.34179 25.40011 25.77679 26.04003 26.24851 26.90054 27.25824 28.17191 28.50869 36.18223 36.22522 36.33014 48.21856 50.34267 216.04301 216.13059 289.86360 289.90193 290.356461021 .07762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.090759 -0.790550 -0.387637 -0.715499 -0.276801 -0.642610 -0.973968 0.480142 -0.022566 0.036406 -0.152920 -0.079972 1.290892 0.328852 -0.414655 -0.710417 -0.783870 0.557698 0.718315 0.425600 0.156094 0.182555 0.175747 0.177093 0.189391 0.195007 0.169059 0.199469 0.169293 0.168737 0.225030 0.196845 -0.00000 -4.1958 0.4401 0.2405 4.2256 -158.7159 -156.3804 -141.2285 -15.4735 0.4995 4.4915 -6.6076 -4.2721 10.8797 -15.4735 0.4995 4.4915 -101.8183 -75.6000 -15.9578 -108.7626 9.7917 5.7265 -55.3954 -19.1684 31.2988 5.9227 -6205.2991 -3681.1630 -1259.5855 109.3932 62.5721 -132.8505 91.4260 15.3557 20.8992 -1639.3456 -1217.3653 -818.6231 5.7973 108.4689 -35.7475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PAULAPLA 2021-07-04T00:00:00.000 0 Single Point bromuconazole_trans CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9867989 RMSD=1.771e-09 Dipole=-0.6017373,-1.4602341,0.5191622 Quadrupole=3.1647609,-7.4670779,4.302317,7.7277413,-6.3938095,7.1217741 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -0.2310182875 -4.2713979994 1.0931680904 0 0.8516957457 1.2503015431 2.4385587064 0 3.9630930066 3.0811715735 -1.562314076 0 -1.3745099244 -0.9119414748 -0.9846616086 0 -2.3569678282 1.701129553 -0.336054871 0 -1.8072340218 2.9455212727 -0.2946455111 0 -3.1070299672 2.7162288353 -2.1262106615 0 -0.8613772778 -0.2213836497 0.1787983045 0 -0.5674111727 -1.3441223806 1.2240170818 0 -1.1418464264 -2.5933434631 0.5550112263 0 -2.011805594 0.6906435907 0.652026907 0 -0.9800210101 -2.2867270012 -0.924709942 0 0.3767985582 0.5923465419 -0.2144468457 0 1.1817774093 1.2828629784 0.70074567 0 0.7206743343 0.7080544336 -1.5650684191 0 2.2789336569 2.0420976251 0.3054039537 0 1.8089910441 1.4589386188 -1.9954063908 0 -3.1210399664 1.583804696 -1.4375199519 0 2.5784781871 2.119961119 -1.0480827909 0 -2.2890968758 3.5142837609 -1.3850434348 0 -1.0289725068 -1.1416794034 2.1895721702 0 0.505989866 -1.4510282318 1.3732909251 0 -2.1879931423 -2.7522377085 0.8072513054 0 -1.7497578104 1.2087776165 1.5709401958 0 -2.8895959648 0.0699615112 0.8334881062 0 0.059520912 -2.4111921725 -1.2508527633 0 -1.6421955042 -2.85627624 -1.575947769 0 0.1119465879 0.1970995453 -2.2981720673 0 2.8792139979 2.562316343 1.0393134906 0 2.0462992488 1.5281917442 -3.0491716411 0 -3.6521601577 0.6790047349 -1.6857644222 0 -2.0487172431 4.5325942485 -1.650561997