Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization pyrisoxazole_RS CONF6 octanol EM64L-G16RevC.01 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H17ClN2O)] C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.63699999999983 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7494,-.5394,-.0593;1.8125,-1.2538,-1.1489;2.8902,-.4098,-.7965;-.3388,2.6097,1.0826;2.4796,.1612,.4902;1.847,-1.0511,1.1882;1.1527,-1.751,.0199;1.451,1.2534,.2261;3.6447,.758,1.2698;-.328,-1.4606,-.0585;4.1085,-1.1997,-.7812;1.3528,1.9035,-.9967;.5823,1.6694,1.2311;-1.1621,-1.9651,.9357;-.8918,-.6941,-1.0703;.3897,2.8856,-1.1672;-2.5196,-1.6906,.9446;-2.2498,-.409,-1.0763;-.4396,3.1963,-.1034;-3.0529,-.9036,-.0644;2.6297,-1.6828,1.6113;1.1674,-.8003,1.9988;1.2967,-2.8357,.0806;4.1492,1.5367,.6965;4.3785,.0054,1.558;3.2717,1.2154,2.186;4.9592,-.5367,-.6321;4.2308,-1.6621,-1.7595;4.1458,-1.99,-.0216;2.0088,1.6339,-1.8129;.6311,1.2202,2.2177;-.7516,-2.5803,1.7281;-.2789,-.2993,-1.8668;.2793,3.4003,-2.1122;-3.1494,-2.0862,1.7299;-2.6694,.1974,-1.8675;-1.2104,3.9516,-.208; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2905254/Gau-8592.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2905254/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF6/op #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 pyrisoxazole_RS CONF6 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 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7352 1.4135 1.4313 1.4664 1.452 1.3245 1.3269 1.5352 1.5235 1.5236 1.5287 1.0912 1.0871 1.511 1.0959 1.3882 1.3921 1.0907 1.0899 1.0898 1.3924 1.3889 1.0887 1.089 1.0968 1.3861 1.0813 1.0852 1.385 1.084 1.3876 1.0798 1.3842 1.0817 1.3863 1.0815 1.3833 1.0816 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 110.8094 103.7561 108.5134 115.9447 117.8305 101.9379 108.4271 112.7919 111.5153 113.0652 108.9163 101.6089 109.7423 114.4837 110.9175 113.052 107.032 104.8156 110.0347 109.1757 113.3737 110.5597 108.7771 122.424 120.6903 116.8637 111.3728 112.3154 109.4422 108.6908 107.489 107.3363 118.708 122.8004 118.4845 109.0141 108.4055 115.3283 107.0865 108.5063 108.199 119.2936 120.3476 120.3494 124.408 115.2836 120.3082 121.3306 120.0509 118.617 120.9202 120.5771 118.5007 118.7336 121.0367 120.2291 118.9996 120.1936 120.8068 119.4378 119.8685 120.6935 122.8328 116.6302 120.5356 119.5456 119.6478 120.8064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 -28.9027 94.9445 4.3761 126.6018 -114.0864 40.6042 -77.1421 162.1509 -78.2545 163.9992 43.2922 173.0798 56.8357 -64.608 -70.702 173.0539 51.6103 -0.0944 179.7861 -1.3888 179.0399 -37.2 80.2495 -159.3942 78.3076 -164.2429 -43.8867 -158.5577 -41.1082 79.2481 -22.4342 159.3258 -133.8853 47.8747 100.6458 -77.5942 58.0798 -64.1023 176.7895 173.0908 50.9087 -68.1996 -62.3472 175.4706 56.3624 20.5109 -99.5134 138.0325 -96.0849 143.8908 21.4367 143.6879 23.6635 -98.7906 174.7405 -6.2486 -68.2515 110.7594 55.1857 -125.8034 179.818 0.9263 -1.8786 179.2297 -179.9452 0.1799 1.7201 -178.1547 177.5686 -1.9722 -1.4855 178.9737 -177.5077 1.9704 1.5053 -179.0166 0.5669 -179.1381 179.4586 -0.2464 0.3917 -179.5541 179.939 -0.0069 -0.4399 179.4252 -179.9286 -0.0635 1.1532 -179.2918 -179.1393 0.4157 -179.4655 0.7177 0.48 -179.3368 179.4881 -0.6953 -0.3758 179.4408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1715.4171158308 37 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= 550 RedAO= T EigKep= 1.01D-06 NBF= 550 NBsUse= 549 1.00D-06 EigRej= 8.38D-07 NBFU= 549 Berny optimization. local minimum Step number 37 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00364 0.00476 0.00678 0.00824 0.01450 0.01677 0.01770 0.01933 0.02184 0.02245 0.02269 0.02272 0.02281 0.02286 0.02290 0.02315 0.02332 0.02367 0.02369 0.02467 0.02583 0.02771 0.03709 0.04141 0.04961 0.05135 0.05470 0.05579 0.05835 0.06354 0.06901 0.07120 0.07306 0.07818 0.08482 0.08766 0.09258 0.13084 0.14519 0.14886 0.15673 0.15868 0.15934 0.15984 0.15999 0.16009 0.16029 0.16058 0.16065 0.16136 0.16329 0.16653 0.16751 0.18793 0.20061 0.21327 0.22062 0.22183 0.22790 0.23128 0.23524 0.23945 0.24882 0.25305 0.26064 0.27536 0.29200 0.31130 0.31669 0.32637 0.33728 0.34181 0.34281 0.34619 0.34820 0.34877 0.34916 0.34959 0.35048 0.35419 0.35459 0.35581 0.35666 0.35787 0.35830 0.35843 0.35940 0.36698 0.37152 0.38233 0.39561 0.40358 0.43569 0.43721 0.43904 0.45030 0.46133 0.47475 0.47732 0.48211 0.48307 0.50639 0.55543 0.59186 -3.38042556e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.34229 2.72017 2.77369 2.80669 2.77108 2.52805 2.53327 2.94782 2.90187 2.89889 2.91705 2.06119 2.05606 2.84828 2.06530 2.63443 2.64499 2.06564 2.06181 2.06260 2.63884 2.64614 2.06109 2.06060 2.07458 2.63215 2.04432 2.05232 2.63645 2.05025 2.62845 2.04584 2.62735 2.04840 2.62473 2.04634 2.63180 2.04648 2.05210 1.89169 1.79022 1.89371 2.02348 2.05115 1.80246 1.89362 1.95504 1.94298 1.96656 1.90100 1.81509 1.92078 1.96348 1.92423 1.95729 1.88298 1.81826 1.88997 1.89045 2.03445 1.92357 1.90102 2.14720 2.09493 2.04098 1.93169 1.94987 1.91038 1.90449 1.88523 1.88036 2.09521 2.11529 2.07263 1.89733 1.87375 1.99797 1.88635 1.90310 1.90234 2.08367 2.09033 2.10908 2.17193 2.01544 2.09581 2.11446 2.09094 2.07778 2.11099 2.09429 2.07790 2.07539 2.10964 2.09814 2.07157 2.10645 2.10515 2.07538 2.10403 2.10377 2.14321 2.03279 2.10718 2.08165 2.08025 2.12128 -0.72812 1.42167 0.44407 2.62052 -1.60359 0.69255 -1.37082 2.81328 -1.36755 2.85226 0.75317 2.98469 0.94808 -1.16605 -1.29646 2.95012 0.83599 0.00098 -3.13633 -0.00606 3.13485 -0.42436 1.63653 -2.54638 1.60426 -2.61803 -0.51776 -2.53731 -0.47641 1.62386 -0.18049 2.97491 -2.15245 1.00296 1.95188 -1.17590 1.01599 -1.11009 3.09192 3.03942 0.91334 -1.16783 -1.07880 3.07831 0.99714 0.00386 -2.07693 2.02846 -2.05466 2.14774 -0.03005 2.12999 0.04921 -2.12859 2.17376 -0.97986 -2.06776 1.06181 0.12144 -3.03218 -3.13638 0.02107 -0.00820 -3.13394 3.13471 -0.01135 0.00611 -3.13995 3.11895 -0.02203 -0.01091 3.13130 -3.12549 0.01836 0.00423 -3.13511 0.00370 -3.13238 3.12927 -0.00681 0.00913 -3.13837 -3.13307 0.00261 0.00399 -3.13987 -3.13983 -0.00051 0.00376 -3.13712 3.13988 -0.00100 3.13832 -0.00060 0.00263 -3.13629 3.13839 -0.00587 -0.00093 3.13799 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00004 0.00007 0.00005 0.00008 0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 3.34230 2.72017 2.77369 2.80669 2.77108 2.52805 2.53327 2.94781 2.90188 2.89889 2.91705 2.06119 2.05606 2.84828 2.06530 2.63443 2.64499 2.06564 2.06181 2.06260 2.63884 2.64614 2.06109 2.06060 2.07458 2.63215 2.04432 2.05232 2.63645 2.05024 2.62845 2.04584 2.62735 2.04840 2.62474 2.04634 2.63180 2.04648 2.05210 1.89169 1.79023 1.89372 2.02348 2.05115 1.80246 1.89363 1.95505 1.94296 1.96656 1.90101 1.81509 1.92077 1.96349 1.92423 1.95729 1.88298 1.81826 1.88996 1.89045 2.03447 1.92357 1.90101 2.14721 2.09492 2.04098 1.93169 1.94987 1.91038 1.90449 1.88524 1.88036 2.09521 2.11529 2.07263 1.89733 1.87375 1.99797 1.88634 1.90311 1.90234 2.08367 2.09033 2.10907 2.17193 2.01544 2.09581 2.11446 2.09094 2.07778 2.11099 2.09428 2.07791 2.07539 2.10965 2.09814 2.07157 2.10645 2.10515 2.07538 2.10403 2.10377 2.14321 2.03279 2.10718 2.08165 2.08025 2.12128 -0.72812 1.42167 0.44406 2.62052 -1.60360 0.69256 -1.37080 2.81329 -1.36755 2.85228 0.75318 2.98470 0.94810 -1.16603 -1.29645 2.95014 0.83601 0.00099 -3.13634 -0.00606 3.13483 -0.42438 1.63652 -2.54640 1.60424 -2.61805 -0.51778 -2.53732 -0.47643 1.62384 -0.18042 2.97495 -2.15237 1.00300 1.95196 -1.17585 1.01598 -1.11009 3.09192 3.03942 0.91334 -1.16783 -1.07881 3.07830 0.99713 0.00387 -2.07691 2.02847 -2.05464 2.14776 -0.03004 2.13001 0.04923 -2.12857 2.17374 -0.97988 -2.06777 1.06179 0.12143 -3.03219 -3.13640 0.02105 -0.00819 -3.13393 3.13473 -0.01131 0.00610 -3.13994 3.11896 -0.02202 -0.01089 3.13131 -3.12550 0.01834 0.00421 -3.13513 0.00371 -3.13237 3.12927 -0.00681 0.00912 -3.13837 -3.13308 0.00261 0.00399 -3.13986 -3.13983 -0.00050 0.00375 -3.13711 3.13987 -0.00099 3.13832 -0.00061 0.00263 -3.13630 3.13840 -0.00585 -0.00094 3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000373 0.000061 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.625608e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7687 1.4395 1.4678 1.4852 1.4664 1.3378 1.3405 1.5599 1.5356 1.534 1.5436 1.0907 1.088 1.5072 1.0929 1.3941 1.3997 1.0931 1.0911 1.0915 1.3964 1.4003 1.0907 1.0904 1.0978 1.3929 1.0818 1.086 1.3951 1.0849 1.3909 1.0826 1.3903 1.084 1.3889 1.0829 1.3927 1.0829 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 108.3858 102.5723 108.5019 115.937 117.5223 103.2733 108.4967 112.0158 111.3243 112.6754 108.9194 103.997 110.0523 112.4991 110.2501 112.1443 107.887 104.1784 108.2873 108.3147 116.5655 110.2124 108.9203 123.0255 120.0304 116.9396 110.6778 111.7196 109.4565 109.119 108.0159 107.7368 120.0465 121.1972 118.7528 108.709 107.3582 114.4755 108.0796 109.0398 108.9959 119.3854 119.7671 120.8411 124.4425 115.4762 120.0809 121.1496 119.8022 119.0482 120.9509 119.9939 119.055 118.9111 120.8737 120.2145 118.6923 120.6904 120.6164 118.9107 120.552 120.5372 122.797 116.4703 120.7326 119.2697 119.1896 121.5406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 -41.7184 81.4555 25.4435 150.1448 -91.8788 39.6804 -78.542 161.1892 -78.3551 163.4225 43.1537 171.0099 54.3212 -66.8095 -74.2817 169.0296 47.8989 0.0563 -179.6983 -0.3472 179.6137 -24.3143 93.7664 -145.8968 91.9174 -150.002 -29.6652 -145.3769 -27.2963 93.0405 -10.3413 170.45 -123.3262 57.4651 111.8344 -67.3743 58.2117 -63.6036 177.154 174.1459 52.3307 -66.9118 -61.8107 176.3741 57.1317 0.221 -118.9991 116.2223 -117.7233 123.0566 -1.7219 122.0394 2.8193 -121.9593 124.5473 -56.1418 -118.4738 60.8371 6.9581 -173.731 -179.7011 1.2071 -0.4696 -179.5614 179.6058 -0.6502 0.35 -179.9059 178.7024 -1.2622 -0.6252 179.4101 -179.0771 1.0519 0.2425 -179.6285 0.212 -179.4721 179.2939 -0.3902 0.5231 -179.8152 -179.5119 0.1498 0.2286 -179.9012 -179.8992 -0.029 0.2155 -179.7438 179.9018 -0.0575 179.8127 -0.0343 0.1508 -179.6963 179.8167 -0.3361 -0.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456499830 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 0 0 0 0 0 271.63699999999983 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0.4823435 0.1999028 0.1571776 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 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= 550 RedAO= T EigKep= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 2.22910633e+00 -1.05085371e+00 4.42200853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014479450 0.003119981 0.000091135 -0.007038235 -0.007516175 -0.016259289 0.013604956 0.009889398 -0.004095005 -0.008436298 0.003714515 0.009470165 0.001216034 0.003625187 0.006109209 0.000468378 -0.003149603 0.007585987 -0.006182591 -0.008226201 0.008729624 0.000370878 0.001324614 -0.000331649 0.004429663 0.001571543 0.003521806 0.000379570 -0.002066156 -0.000718253 0.008705903 -0.003961683 -0.001156340 0.002513333 0.000249666 -0.004311764 0.004915404 -0.006441866 0.006873498 0.001238750 -0.003065842 0.003800755 0.001825279 0.001602844 -0.004374016 0.000251402 0.001949899 -0.004033841 -0.002009670 -0.002393018 0.004115152 -0.001318380 0.002777095 -0.004434409 -0.004636711 0.007034486 -0.006574886 0.006904406 -0.001475978 0.000176058 0.000476797 -0.000064610 -0.000739329 -0.000489401 0.000252022 -0.000732340 0.000438426 0.000397929 -0.000987846 0.000206656 0.000984567 -0.001780585 0.000379092 -0.001371781 -0.000091258 -0.001412667 0.000594623 0.001042554 0.000871992 0.001485549 0.000023708 -0.001487387 -0.000322273 -0.001672566 -0.001756543 -0.000643168 0.001204548 0.000549675 -0.001251850 0.000046660 0.000212821 -0.000519567 0.000087901 0.001011073 -0.000392776 0.000684501 0.001841033 -0.000098677 0.000329572 -0.000115930 0.000678043 -0.001472671 -0.001325599 -0.000081646 0.000624365 -0.001062889 0.000747255 -0.000532914 -0.001059771 0.001043653 -0.000218236 0.016259289 0.004213260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09705008477 -1265.09705507125 -0.000004986483 -1265.09705509258 -0.000000021330 -1265.09705512769 -0.000000035110 -1265.09705512829 -0.000000000600 -1265.09705512888 -0.000000000591 -1265.09705512883 0.000000000050 -1265.09705512869 0.000000000146 -1265.09705513 8 1.260445529677e+03 -6.273169352788e+03 2.093756497424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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) PT278633.900S 2021-11-27T04:15:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.401718 -0.104306 0.107061 -0.123147 -0.125012 -0.023978 -0.596190 0.841948 -0.476159 0.765180 -0.164417 -0.329961 -1.021084 -0.583106 -0.373911 -0.180041 -0.736290 -0.606800 -0.165955 0.585951 0.175545 0.169273 0.205455 0.182878 0.179266 0.177659 0.172107 0.180894 0.164891 0.168433 0.153448 0.155887 0.158916 0.160012 0.173698 0.169378 0.160760 -0.00000 -101.55739 -19.15349 -14.36089 -14.31609 -10.24091 -10.22847 -10.22655 -10.20642 -10.20509 -10.19028 -10.18954 -10.18793 -10.18761 -10.18612 -10.18532 -10.18504 -10.18297 -10.17976 -10.17301 -10.16419 -9.47195 -7.23636 -7.22691 -7.22655 -1.07920 -0.94768 -0.89707 -0.87427 -0.84678 -0.81627 -0.79479 -0.76643 -0.76227 -0.74231 -0.71143 -0.68816 -0.63863 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2.36845 2.39742 2.40167 2.40611 2.41375 2.43218 2.44108 2.44941 2.45163 2.46410 2.48285 2.48958 2.50638 2.52017 2.53341 2.54073 2.54842 2.56296 2.57053 2.58716 2.60322 2.61736 2.62344 2.62824 2.64626 2.66301 2.67004 2.67057 2.68446 2.69429 2.70917 2.71696 2.72398 2.74327 2.75457 2.75873 2.76589 2.77200 2.77915 2.78666 2.80415 2.80567 2.80932 2.82929 2.83364 2.84380 2.85279 2.87447 2.88044 2.88360 2.89517 2.91389 2.92225 2.92575 2.93130 2.94014 2.94878 2.98066 2.98233 3.00462 3.02784 3.03085 3.05024 3.06727 3.09468 3.12120 3.13278 3.14736 3.18337 3.19982 3.22251 3.24506 3.27436 3.28150 3.30014 3.35537 3.37227 3.39973 3.40555 3.44693 3.48388 3.51421 3.52768 3.55129 3.61004 3.62954 3.65146 3.67091 3.69216 3.76064 3.76365 3.80424 3.81248 3.83055 3.84159 3.88645 3.90167 3.96079 3.99704 4.03855 4.05293 4.10254 4.15443 4.16474 4.19780 4.21817 4.29872 4.35918 4.43515 4.45745 4.50088 4.58451 4.84816 4.87812 5.21900 5.24237 5.43466 5.65812 9.77482 23.56258 23.72027 23.80594 23.90010 23.91448 23.94849 23.96929 23.97603 23.99383 23.99598 24.03901 24.05558 24.08949 24.09822 24.14769 24.17629 25.82801 26.12322 26.58141 35.53010 35.66543 49.97320 215.76597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.373209 -0.157394 0.175897 -0.146087 0.060147 -0.360158 -0.593671 0.039259 -0.460037 0.417368 -0.123945 -0.034396 -0.616695 -0.327268 -0.598187 -0.155410 -0.592161 -0.394088 -0.224013 0.705262 0.181475 0.179126 0.182680 0.183638 0.178251 0.176421 0.173921 0.181652 0.171184 0.164504 0.164211 0.156344 0.242178 0.162106 0.177180 0.174332 0.163166 -0.00000 1.38890687e+00 -1.85849762e+00 4.54921154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5302 -4.7238 1.1563 6.0095 -131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519 -5.3941 8.0089 -2.6148 -3.9583 -0.6382 -14.5519 75.3565 -51.9189 -4.8898 -11.2192 -58.7490 2.8550 10.2615 -3.5309 -33.4962 -14.8112 -6347.2751 -2376.4997 -636.8990 -36.6129 -14.2271 -84.0674 -139.0797 -8.6460 -32.7774 -1374.3593 -1145.1936 -553.2735 -42.9073 -77.7271 -22.3172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1265.0970551 7.244E-9 5.575E-6 -0.1660529,0.5655,-0.3994471,-4.9869686,4.7332796,-10.2989384 C01 [X(C16H17Cl1N2O1)] 2.0428225 -1.0190451 0.6151849 -0.000001172 0.000001234 -0.000012772 0.000004467 -0.000001543 0.000005198 -0.000000236 -0.000005179 0.000006540 -0.000001381 0.000003514 -0.000010919 0.000000159 -0.000001744 0.000004756 -0.000001641 0.000004865 0.000002037 -0.000002296 0.000001145 0.000004882 0.000000686 -0.000000143 -0.000003805 -0.000002522 0.000002701 0.000006177 -0.000000282 0.000001219 -0.000001606 0.000002235 -0.000003464 0.000013319 0.000003959 -0.000003647 -0.000003490 -0.000002739 -0.000000176 -0.000004521 -0.000001705 0.000000208 0.000002616 0.000001125 0.000000032 -0.000004593 0.000006050 -0.000004892 -0.000009979 -0.000000971 0.000000467 -0.000002296 0.000000621 -0.000000137 -0.000008317 0.000003708 0.000000500 -0.000010851 0.000000651 0.000002859 -0.000008489 -0.000006355 0.000004487 0.000007957 -0.000006027 0.000004090 0.000001699 -0.000002322 0.000000349 0.000008455 -0.000001162 -0.000000163 0.000006703 -0.000004481 0.000002397 0.000010636 -0.000005645 0.000004595 0.000004424 0.000001578 -0.000002929 0.000013878 0.000004015 -0.000005298 0.000013931 -0.000002245 -0.000000964 0.000014508 0.000006739 -0.000005992 -0.000000592 -0.000004569 0.000006297 -0.000004639 -0.000002969 0.000002071 0.000005824 0.000002877 -0.000000518 -0.000005373 0.000008857 -0.000006722 -0.000010033 -0.000002761 0.000002464 -0.000001553 0.000002390 -0.000000212 -0.000013037 0.000003362 -0.000001770 -0.000016673 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0304,-1.7398,-.2087;1.5726,-1.084,-1.0279;2.8061,-.4033,-.7326;.3486,3.4873,.8553;2.4717,.3504,.5027;1.5938,-.6555,1.3094;1.0121,-1.5927,.2296;1.6706,1.6,.1092;3.7277,.7855,1.2686;-.4893,-1.6222,.1004;3.8707,-1.4037,-.6052;1.5251,2.0247,-1.2107;1.059,2.3799,1.0974;-1.1872,-2.8108,.3243;-1.2118,-.4688,-.2289;.7862,3.174,-1.4812;-2.5788,-2.858,.2372;-2.5988,-.4974,-.3282;.2156,3.8711,-.4222;-3.2663,-1.6962,-.0893;2.2157,-1.2207,2.0047;.8149,-.1597,1.885;1.3749,-2.6127,.3797;4.3692,1.4058,.6373;4.2998,-.0719,1.6263;3.4364,1.3772,2.1383;4.8296,-.888,-.5416;3.8672,-2.0005,-1.5177;3.7656,-2.0721,.2594;1.9731,1.452,-2.0117;1.1412,2.0968,2.1427;-.6438,-3.7169,.5711;-.6906,.4622,-.4126;.6505,3.5212,-2.4991;-3.1127,-3.7832,.4152;-3.151,.3981,-.5849;-.3697,4.7684,-.5997; Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization pyrisoxazole_RS CONF6 octanol EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0304,-1.7398,-.2087;1.5726,-1.084,-1.0279;2.8061,-.4033,-.7326;.3486,3.4873,.8553;2.4717,.3504,.5027;1.5938,-.6555,1.3094;1.0121,-1.5927,.2296;1.6706,1.6,.1092;3.7277,.7855,1.2686;-.4893,-1.6222,.1004;3.8707,-1.4037,-.6052;1.5251,2.0247,-1.2107;1.059,2.3799,1.0974;-1.1872,-2.8108,.3243;-1.2118,-.4688,-.2289;.7862,3.174,-1.4812;-2.5788,-2.858,.2372;-2.5989,-.4974,-.3282;.2156,3.8711,-.4222;-3.2663,-1.6962,-.0893;2.2157,-1.2207,2.0047;.8149,-.1597,1.885;1.3749,-2.6127,.3797;4.3692,1.4058,.6373;4.2998,-.0719,1.6263;3.4364,1.3772,2.1383;4.8296,-.888,-.5416;3.8672,-2.0005,-1.5177;3.7656,-2.0721,.2594;1.9731,1.452,-2.0117;1.1412,2.0968,2.1427;-.6438,-3.7169,.5711;-.6906,.4622,-.4126;.6505,3.5212,-2.4991;-3.1127,-3.7832,.4152;-3.151,.3981,-.5849;-.3697,4.7684,-.5997; Optimization pyrisoxazole_RS CONF6 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 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7687 1.4395 1.4678 1.4852 1.4664 1.3378 1.3405 1.5599 1.5356 1.534 1.5436 1.0907 1.088 1.5072 1.0929 1.3941 1.3997 1.0931 1.0911 1.0915 1.3964 1.4003 1.0907 1.0904 1.0978 1.3929 1.0818 1.086 1.3951 1.0849 1.3909 1.0826 1.3903 1.084 1.3889 1.0829 1.3927 1.0829 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 108.3858 102.5723 108.5019 115.937 117.5223 103.2733 108.4967 112.0158 111.3243 112.6754 108.9194 103.997 110.0523 112.4991 110.2501 112.1443 107.887 104.1784 108.2873 108.3147 116.5655 110.2124 108.9203 123.0255 120.0304 116.9396 110.6778 111.7196 109.4565 109.119 108.0159 107.7368 120.0465 121.1972 118.7528 108.709 107.3582 114.4755 108.0796 109.0398 108.9959 119.3854 119.7671 120.8411 124.4425 115.4762 120.0809 121.1496 119.8022 119.0482 120.9509 119.9939 119.055 118.9111 120.8737 120.2145 118.6923 120.6904 120.6164 118.9107 120.552 120.5372 122.797 116.4703 120.7326 119.2697 119.1896 121.5406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 17 -41.7184 81.4555 25.4435 150.1448 -91.8788 39.6804 -78.542 161.1892 -78.3551 163.4225 43.1537 171.0099 54.3212 -66.8095 -74.2817 169.0296 47.8989 0.0563 -179.6983 -0.3472 179.6137 -24.3143 93.7664 -145.8968 91.9174 -150.002 -29.6652 -145.3769 -27.2963 93.0405 -10.3413 170.45 -123.3262 57.4651 111.8344 -67.3743 58.2117 -63.6036 177.154 174.1459 52.3307 -66.9118 -61.8107 176.3741 57.1317 0.221 -118.9991 116.2223 -117.7233 123.0566 -1.7219 122.0394 2.8193 -121.9593 124.5473 -56.1418 -118.4738 60.8371 6.9581 -173.731 -179.7011 1.2071 -0.4696 -179.5614 179.6058 -0.6502 0.35 -179.9059 178.7024 -1.2622 -0.6252 179.4101 -179.0771 1.0519 0.2425 -179.6285 0.212 -179.4721 179.2939 -0.3902 0.5231 -179.8152 -179.5119 0.1498 0.2286 -179.9012 -179.8992 -0.029 0.2155 -179.7438 179.9018 -0.0575 179.8127 -0.0343 0.1508 -179.6963 179.8167 -0.3361 -0.0535 179.7937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00403 0.00441 0.00563 0.00710 0.01450 0.01468 0.01648 0.01718 0.01741 0.01757 0.02030 0.02037 0.02224 0.02460 0.02600 0.02673 0.02776 0.02891 0.02931 0.02982 0.03410 0.03514 0.03818 0.03911 0.04036 0.04499 0.04576 0.04646 0.05282 0.05534 0.05958 0.06036 0.06157 0.07255 0.07833 0.08363 0.08704 0.10632 0.11088 0.11285 0.11609 0.11637 0.11911 0.12294 0.12593 0.12772 0.12894 0.13362 0.13615 0.14429 0.15144 0.15475 0.16190 0.17155 0.17573 0.18011 0.19062 0.19258 0.19612 0.20034 0.20175 0.20483 0.21813 0.22595 0.22921 0.23783 0.24947 0.25612 0.26444 0.27814 0.28192 0.28567 0.29217 0.30002 0.31476 0.32513 0.32792 0.33497 0.33638 0.33786 0.33921 0.34079 0.34490 0.34660 0.34837 0.35135 0.35260 0.35549 0.35790 0.35974 0.36114 0.36159 0.36659 0.37498 0.41064 0.41581 0.42074 0.43460 0.46252 0.46401 0.46642 0.49207 0.50342 0.53837 Angle between quadratic step and forces= 65.12 degrees. 1 2 0.00006774 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.34229 2.72017 2.77369 2.80669 2.77108 2.52805 2.53327 2.94782 2.90187 2.89889 2.91705 2.06119 2.05606 2.84828 2.06530 2.63443 2.64499 2.06564 2.06181 2.06260 2.63884 2.64614 2.06109 2.06060 2.07458 2.63215 2.04432 2.05232 2.63645 2.05025 2.62845 2.04584 2.62735 2.04840 2.62473 2.04634 2.63180 2.04648 2.05210 1.89169 1.79022 1.89371 2.02348 2.05115 1.80246 1.89362 1.95504 1.94298 1.96656 1.90100 1.81509 1.92078 1.96348 1.92423 1.95729 1.88298 1.81826 1.88997 1.89045 2.03445 1.92357 1.90102 2.14720 2.09493 2.04098 1.93169 1.94987 1.91038 1.90449 1.88523 1.88036 2.09521 2.11529 2.07263 1.89733 1.87375 1.99797 1.88635 1.90310 1.90234 2.08367 2.09033 2.10908 2.17193 2.01544 2.09581 2.11446 2.09094 2.07778 2.11099 2.09429 2.07790 2.07539 2.10964 2.09814 2.07157 2.10645 2.10515 2.07538 2.10403 2.10377 2.14321 2.03279 2.10718 2.08165 2.08025 2.12128 -0.72812 1.42167 0.44407 2.62052 -1.60359 0.69255 -1.37082 2.81328 -1.36755 2.85226 0.75317 2.98469 0.94808 -1.16605 -1.29646 2.95012 0.83599 0.00098 -3.13633 -0.00606 3.13485 -0.42436 1.63653 -2.54638 1.60426 -2.61803 -0.51776 -2.53731 -0.47641 1.62386 -0.18049 2.97491 -2.15245 1.00296 1.95188 -1.17590 1.01599 -1.11009 3.09192 3.03942 0.91334 -1.16783 -1.07880 3.07831 0.99714 0.00386 -2.07693 2.02846 -2.05466 2.14774 -0.03005 2.12999 0.04921 -2.12859 2.17376 -0.97986 -2.06776 1.06181 0.12144 -3.03218 -3.13638 0.02107 -0.00820 -3.13394 3.13471 -0.01135 0.00611 -3.13995 3.11895 -0.02203 -0.01091 3.13130 -3.12549 0.01836 0.00423 -3.13511 0.00370 -3.13238 3.12927 -0.00681 0.00913 -3.13837 -3.13307 0.00261 0.00399 -3.13987 -3.13983 -0.00051 0.00376 -3.13712 3.13988 -0.00100 3.13832 -0.00060 0.00263 -3.13629 3.13839 -0.00587 -0.00093 3.13799 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00004 0.00008 0.00005 0.00008 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00004 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00004 0.00008 0.00005 0.00008 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00004 -0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 3.34230 2.72016 2.77369 2.80669 2.77108 2.52805 2.53327 2.94781 2.90188 2.89889 2.91705 2.06119 2.05606 2.84828 2.06530 2.63443 2.64499 2.06564 2.06181 2.06260 2.63884 2.64614 2.06109 2.06061 2.07458 2.63215 2.04432 2.05232 2.63645 2.05024 2.62845 2.04584 2.62735 2.04840 2.62474 2.04634 2.63180 2.04648 2.05210 1.89169 1.79023 1.89372 2.02348 2.05115 1.80246 1.89362 1.95505 1.94296 1.96656 1.90101 1.81509 1.92078 1.96349 1.92422 1.95729 1.88297 1.81825 1.88996 1.89045 2.03447 1.92357 1.90101 2.14721 2.09492 2.04098 1.93169 1.94987 1.91038 1.90449 1.88524 1.88036 2.09521 2.11529 2.07263 1.89733 1.87375 1.99797 1.88634 1.90311 1.90234 2.08367 2.09033 2.10907 2.17193 2.01544 2.09581 2.11446 2.09094 2.07779 2.11099 2.09428 2.07791 2.07539 2.10965 2.09814 2.07157 2.10645 2.10515 2.07538 2.10403 2.10377 2.14321 2.03279 2.10718 2.08164 2.08025 2.12129 -0.72812 1.42166 0.44406 2.62053 -1.60359 0.69256 -1.37079 2.81330 -1.36754 2.85229 0.75319 2.98471 0.94811 -1.16601 -1.29643 2.95015 0.83603 0.00099 -3.13634 -0.00606 3.13483 -0.42438 1.63652 -2.54640 1.60424 -2.61805 -0.51778 -2.53732 -0.47643 1.62384 -0.18042 2.97495 -2.15237 1.00301 1.95196 -1.17585 1.01598 -1.11010 3.09192 3.03942 0.91334 -1.16783 -1.07881 3.07830 0.99713 0.00387 -2.07691 2.02847 -2.05464 2.14776 -0.03004 2.13002 0.04924 -2.12857 2.17375 -0.97986 -2.06776 1.06181 0.12144 -3.03217 -3.13641 0.02104 -0.00820 -3.13393 3.13474 -0.01130 0.00611 -3.13994 3.11897 -0.02201 -0.01089 3.13131 -3.12551 0.01834 0.00421 -3.13513 0.00370 -3.13237 3.12927 -0.00681 0.00912 -3.13837 -3.13308 0.00261 0.00399 -3.13986 -3.13983 -0.00050 0.00376 -3.13710 3.13987 -0.00099 3.13832 -0.00061 0.00263 -3.13630 3.13840 -0.00585 -0.00093 3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000408 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.300126e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 5 11 13 19 6 8 9 7 21 22 10 23 12 13 24 25 26 14 15 27 28 29 16 30 31 17 32 18 33 19 34 20 35 20 36 37 1.7687 1.4395 1.4678 1.4852 1.4664 1.3378 1.3405 1.5599 1.5356 1.534 1.5436 1.0907 1.088 1.5072 1.0929 1.3941 1.3997 1.0931 1.0911 1.0915 1.3964 1.4003 1.0907 1.0904 1.0978 1.3929 1.0818 1.086 1.3951 1.0849 1.3909 1.0826 1.3903 1.084 1.3889 1.0829 1.3927 1.0829 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 2 2 5 13 3 3 3 6 6 8 5 5 5 7 7 21 2 2 2 6 6 10 5 5 12 5 5 5 24 24 25 7 7 14 3 3 3 27 27 28 8 8 16 4 4 8 10 10 17 10 10 18 12 12 19 14 14 20 15 15 20 4 4 16 1 1 17 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 5 11 11 19 6 8 9 8 9 9 7 21 22 21 22 22 6 10 23 10 23 23 12 13 13 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 16 30 30 8 31 31 17 32 32 18 33 33 19 34 34 20 35 35 20 36 36 16 37 37 17 18 18 108.3858 102.5723 108.5019 115.937 117.5223 103.2733 108.4967 112.0158 111.3243 112.6754 108.9194 103.997 110.0523 112.4991 110.2501 112.1443 107.887 104.1784 108.2873 108.3147 116.5655 110.2124 108.9203 123.0255 120.0304 116.9396 110.6778 111.7196 109.4565 109.119 108.0159 107.7368 120.0465 121.1972 118.7528 108.709 107.3582 114.4755 108.0796 109.0398 108.9959 119.3854 119.7671 120.8411 124.4425 115.4762 120.0809 121.1496 119.8022 119.0482 120.9509 119.9939 119.055 118.9111 120.8737 120.2145 118.6923 120.6904 120.6164 118.9107 120.552 120.5372 122.797 116.4703 120.7326 119.2697 119.1896 121.5406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 3 3 3 2 2 2 11 11 11 2 2 2 5 5 5 19 19 13 13 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 21 21 21 22 22 22 2 2 6 6 23 23 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 8 8 30 30 10 10 32 32 10 10 33 33 12 12 34 34 14 14 35 35 15 15 36 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 5 5 5 5 5 5 11 11 11 11 11 11 13 13 19 19 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 11 6 10 23 6 8 9 6 8 9 27 28 29 27 28 29 8 31 16 37 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 2 10 23 2 10 23 2 10 23 14 15 14 15 14 15 16 30 16 30 4 31 4 31 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 4 37 4 37 1 18 1 18 1 17 1 -41.7184 81.4555 25.4435 150.1448 -91.8788 39.6804 -78.542 161.1892 -78.3551 163.4225 43.1537 171.0099 54.3212 -66.8095 -74.2817 169.0296 47.8989 0.0563 -179.6983 -0.3472 179.6137 -24.3143 93.7664 -145.8968 91.9174 -150.002 -29.6652 -145.3769 -27.2963 93.0405 -10.3413 170.45 -123.3262 57.4651 111.8344 -67.3743 58.2117 -63.6036 177.154 174.1459 52.3307 -66.9118 -61.8107 176.3741 57.1317 0.221 -118.9991 116.2223 -117.7233 123.0566 -1.7219 122.0394 2.8193 -121.9593 124.5473 -56.1418 -118.4738 60.8371 6.9581 -173.731 -179.7011 1.2071 -0.4696 -179.5614 179.6058 -0.6502 0.35 -179.9059 178.7024 -1.2622 -0.6252 179.4101 -179.0771 1.0519 0.2425 -179.6285 0.212 -179.4721 179.2939 -0.3902 0.5231 -179.8152 -179.5119 0.1498 0.2286 -179.9012 -179.8992 -0.029 0.2155 -179.7438 179.9018 -0.0575 179.8127 -0.0343 0.1508 -179.6963 179.8167 -0.3361 -0.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1653.9152287207 37 37 37 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 -0.0426768017 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966941 1.439453 0.000000 7.575522 5.093350 4.868108 0.000000 7.820316 2.282256 1.485238 3.804283 0.000000 6.881898 2.376363 2.388128 4.349677 1.559917 0.000000 6.060141 1.467773 2.357793 5.161277 2.445602 1.543635 0.000000 7.493950 2.916560 2.451763 2.422146 1.535605 2.556089 3.262142 0.000000 9.233828 3.662394 2.503465 4.346123 1.534026 2.575188 3.756335 2.497780 0.000000 4.553100 2.411327 3.611047 5.232504 3.580629 2.595309 1.507244 3.879158 4.994479 0.000000 8.916291 2.358388 1.466391 6.201681 2.502283 3.067546 2.984034 3.791130 2.885166 4.422179 0.000000 7.625636 3.114457 2.786564 2.791381 2.575854 3.679513 3.927261 1.394081 3.540248 4.367682 4.197911 0.000000 7.467205 4.096305 3.761376 1.337787 2.543319 3.089442 4.066606 1.399669 3.113376 4.405480 5.012022 2.381295 0.000000 4.025104 3.525169 4.781168 6.504417 4.838695 3.653761 2.515840 5.260097 6.162905 1.396414 5.331621 5.752806 5.708517 0.000000 4.024680 2.961388 4.049873 4.388730 3.843770 3.205093 2.533581 3.564019 5.311669 1.400276 5.181435 3.830343 3.876941 2.406642 0.000000 7.719964 4.353713 4.175879 2.397751 3.840552 4.806750 5.069491 2.406064 4.681715 5.208836 5.589021 1.392873 2.711892 6.555315 4.339324 0.000000 2.731210 4.688521 5.996976 7.015343 5.989369 4.838540 3.807292 6.160190 7.356010 2.431443 6.664917 6.540597 6.435040 1.395147 2.791897 7.117694 0.000000 2.733197 4.270249 5.420902 5.095700 5.207687 4.503883 3.814385 4.776903 6.649837 2.428746 6.538596 4.913934 4.867374 2.787529 1.390917 5.125160 2.427449 0.000000 7.684277 5.173154 5.007787 1.340547 4.282631 5.038625 5.559897 2.749086 4.971324 5.562909 6.420032 2.396996 2.290010 6.868249 4.572619 1.390334 7.316022 5.197457 0.000000 1.768666 4.967019 6.241790 6.389702 6.120801 5.163346 4.291505 5.939482 7.544433 2.784437 7.161628 6.169277 6.060629 2.395057 2.397333 6.486816 1.388949 1.392687 6.574844 0.000000 7.594417 3.103011 2.917071 5.193572 2.188569 1.090737 2.176702 3.441868 2.617790 3.332388 3.095746 4.620396 3.889204 4.114878 4.159612 5.788675 5.365859 5.398675 5.984724 5.887597 0.000000 6.406856 3.148576 3.297916 3.818190 2.217223 1.088021 2.198350 2.642425 3.123734 2.650394 4.133590 3.854751 2.670139 3.670526 2.944770 4.737717 4.638246 4.082385 4.682909 4.786946 1.761389 0.000000 6.491248 2.087334 2.857722 6.204011 3.161952 2.177845 1.092908 4.231663 4.227700 2.129436 2.942856 4.904769 5.053818 2.570359 3.414336 6.106961 3.963905 4.556985 6.635211 4.754053 2.298966 2.932037 0.000000 9.948019 4.097877 2.755470 4.532751 2.175385 3.521859 4.519693 2.756591 1.093091 5.749974 3.112138 3.447703 3.481095 6.982213 5.950748 4.522439 8.161801 7.287514 4.944959 8.273518 3.661389 4.079307 5.017979 0.000000 9.654086 3.937804 2.811609 5.373485 2.186874 2.786268 3.882353 3.465411 1.091062 5.259969 2.633870 4.488051 4.097998 6.269281 5.828932 5.704174 7.550301 7.182751 6.035215 7.926363 2.409601 3.495571 4.069955 1.779469 0.000000 9.322580 4.422202 3.436507 3.953922 2.158702 2.865979 4.282605 2.699075 1.091479 5.344191 3.930476 3.909976 2.782256 6.496734 5.533235 4.832526 7.598258 6.783926 4.811396 7.702843 2.873472 3.049317 4.823007 1.767533 1.762761 0.000000 9.902390 3.298925 2.089477 6.416763 2.860765 3.735140 3.957965 4.073411 2.700356 5.407678 1.090680 4.455460 5.251986 6.375699 6.064008 5.807910 7.705398 7.441811 6.629652 8.148774 3.664287 4.747350 3.969703 2.619764 2.376295 3.775486 0.000000 8.997223 2.518950 2.072059 6.937520 3.399497 3.869193 3.372192 4.520560 3.942752 4.662779 1.090425 4.667153 5.823543 5.440304 5.459275 6.022446 6.735505 6.744234 7.000750 7.281546 3.967751 4.927911 3.191631 4.061900 3.713734 4.996135 1.765442 0.000000 8.814746 2.728087 2.165512 6.552801 2.757180 2.797574 2.795137 4.230353 3.030892 4.281639 1.097822 4.895391 5.277218 5.008017 5.252015 6.279215 6.392970 6.582657 6.956228 7.050614 2.484591 3.873889 2.453998 3.550088 2.480910 3.941657 1.782140 1.781446 0.000000 7.904983 2.749522 2.402561 3.873159 2.790037 3.951600 3.900985 2.147388 3.779219 4.469416 3.705974 1.081810 3.370901 5.797961 4.124475 2.157634 6.659924 5.247636 3.386318 6.407716 4.830474 4.373025 4.753743 3.572101 4.579316 4.401026 3.974422 3.968838 4.559629 0.000000 7.637860 4.511800 4.158124 2.054031 2.740404 2.911059 4.158018 2.159253 3.028764 4.545351 5.220596 3.376000 1.086042 5.728249 4.212249 3.797241 6.482229 5.179079 3.253215 6.228503 3.489957 2.294492 5.034098 3.628211 3.866078 2.405387 5.451543 6.133380 5.273973 4.285608 0.000000 4.874345 3.794868 4.957912 7.277773 5.123842 3.863159 2.714841 5.817098 6.314086 2.152449 5.207195 6.390938 6.351961 1.084943 3.393051 7.330805 2.143230 3.872433 7.700774 3.375947 4.057442 4.062950 2.308907 7.167701 6.232026 6.712163 6.260933 5.259124 4.716478 6.343218 6.281304 0.000000 4.870754 2.809279 3.616502 3.440736 3.294068 3.071344 2.744907 2.672502 4.738371 2.156037 4.932019 2.826260 3.003132 3.391525 1.082611 3.267525 3.874472 2.137592 3.527249 3.375992 4.137932 2.816426 3.788034 5.253032 5.417229 4.937246 5.684477 5.297261 5.170378 3.260776 3.543523 4.293555 0.000000 8.074462 4.921703 4.813474 3.368128 4.730951 5.730560 5.807673 3.396294 5.581064 5.874625 6.181569 2.159770 3.795276 7.172383 4.953925 1.083966 7.655740 5.605380 2.150545 6.954812 6.724574 5.726816 6.814431 5.304762 6.576194 5.819255 6.382623 6.465313 6.971278 2.503716 4.880116 7.968108 3.938211 0.000000 2.870940 5.596442 6.911807 8.064389 6.948372 5.721284 4.673974 7.207785 8.269932 3.413341 7.447869 7.608145 7.473446 2.158992 3.874764 8.197559 1.082875 3.407772 8.388461 2.152625 6.122481 5.542184 4.637876 9.107867 8.377645 8.514022 8.507548 7.458783 7.089639 7.691743 7.460146 2.474697 4.957325 8.718292 0.000000 2.871342 4.970488 6.012609 4.885111 5.727152 5.216469 4.685938 5.017394 7.134518 3.411117 7.249229 4.990301 4.947907 3.870467 2.153784 4.900021 3.406724 1.082949 4.839586 2.155225 6.174827 4.705303 5.520791 7.685195 7.786146 7.194993 8.083713 7.475247 7.392868 5.422474 5.361701 4.955353 2.467209 5.279093 4.299429 0.000000 8.014447 6.181173 6.070460 2.067376 5.367289 6.076043 6.562074 3.834628 6.011825 6.429908 7.488397 3.389912 3.259764 7.678950 5.317337 2.157633 7.983878 5.724617 1.085926 7.102179 7.024009 5.644727 7.647403 5.940911 7.084292 5.786489 7.683170 8.038215 8.039387 4.298952 4.115891 8.570008 4.322131 2.490773 9.037862 5.180217 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.32,.8082,-.02;.865,-1.4708,-1.1395;2.2788,-1.4291,-.8719;1.8453,3.025,1.0442;2.3422,-.6942,.4173;1.1264,-1.2615,1.2131;.1646,-1.7659,.1161;2.1724,.8051,.1322;3.6772,-.9151,1.14;-1.1955,-1.1186,.0624;2.7894,-2.8036,-.8524;2.2019,1.3421,-1.154;1.9938,1.7035,1.1905;-2.3442,-1.888,.2581;-1.3362,.2555,-.1678;2.0459,2.7156,-1.325;-3.613,-1.308,.2399;-2.5929,.8508,-.1974;1.8688,3.5168,-.2026;-3.7186,.0579,.0112;1.4471,-2.0911,1.8446;.6625,-.5141,1.8533;.0389,-2.8488,.1929;4.5135,-.6002,.5106;3.8157,-1.9599,1.4219;3.6989,-.3184,2.0537;3.8788,-2.7715,-.8106;2.5005,-3.2714,-1.7941;2.417,-3.4154,-.0204;2.3305,.6882,-2.0062;1.9645,1.3405,2.2136;-2.2555,-2.9558,.4283;-.4594,.87,-.328;2.0564,3.1576,-2.3146;-4.4987,-1.9113,.3954;-2.6943,1.9139,-.3776;1.7402,4.5905,-.302; 0.4823435 0.1999028 0.1571776 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= 550 RedAO= T EigKep= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09705512870 -1265.09705513 1 1.260445528510e+03 -6.273169352905e+03 2.093756498709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.42D+02 4.57D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.11D+01 8.95D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 3.01D-01 4.61D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.12D-03 3.19D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 2.52D-06 2.07D-04. 103 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 4.80D-09 8.55D-06. 43 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 7.38D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.01D-14 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.762 -20.953 321.593 -4.551 -14.140 237.624 329.454 -21.479 357.848 -7.833 -15.991 282.172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75294.900S 2021-11-27T05:34:42.000 -101.55739 -19.15349 -14.36089 -14.31609 -10.24091 -10.22847 -10.22655 -10.20642 -10.20509 -10.19028 -10.18954 -10.18793 -10.18761 -10.18612 -10.18532 -10.18504 -10.18297 -10.17976 -10.17301 -10.16419 -9.47195 -7.23636 -7.22691 -7.22655 -1.07920 -0.94768 -0.89707 -0.87427 -0.84678 -0.81627 -0.79479 -0.76643 -0.76227 -0.74231 -0.71143 -0.68816 -0.63863 -0.63338 -0.62714 -0.61740 -0.58455 -0.56642 -0.53405 -0.51628 -0.49978 -0.49231 -0.48528 -0.48259 -0.46426 -0.45930 -0.44538 -0.44214 -0.43343 -0.43158 -0.41410 -0.41033 -0.40459 -0.40175 -0.39643 -0.38796 -0.38425 -0.38033 -0.37395 -0.36024 -0.35525 -0.34619 -0.34031 -0.33212 -0.32085 -0.29475 -0.28601 -0.26958 -0.26679 -0.26135 -0.24902 -0.23951 -0.03551 -0.03067 -0.02404 -0.02289 0.00263 0.00844 0.01279 0.01406 0.02366 0.03023 0.03512 0.03652 0.04294 0.04904 0.05084 0.05256 0.05824 0.06349 0.06406 0.06839 0.07062 0.07601 0.08124 0.08314 0.08532 0.09133 0.09800 0.09913 0.10130 0.10858 0.11110 0.11362 0.11529 0.12098 0.12542 0.12709 0.12871 0.13203 0.13738 0.13996 0.14236 0.14544 0.15073 0.15428 0.15526 0.15974 0.16383 0.16582 0.16741 0.17519 0.17652 0.18140 0.18312 0.18535 0.18863 0.18928 0.19183 0.19581 0.19846 0.20111 0.20365 0.20482 0.20831 0.21188 0.21747 0.21918 0.22125 0.22312 0.22707 0.22997 0.23466 0.23668 0.23797 0.24325 0.24455 0.24670 0.24772 0.25305 0.25661 0.26156 0.26400 0.26665 0.26845 0.27598 0.27824 0.28211 0.28320 0.28568 0.29241 0.29405 0.30079 0.30435 0.30594 0.30871 0.32149 0.32292 0.32582 0.32962 0.33287 0.33634 0.34319 0.34426 0.34837 0.35375 0.35612 0.36347 0.36591 0.37740 0.38214 0.38735 0.39782 0.40061 0.40818 0.41526 0.42603 0.43205 0.44234 0.45190 0.45522 0.45753 0.45956 0.46381 0.48491 0.49826 0.50650 0.51199 0.52110 0.52535 0.52837 0.53794 0.54194 0.54652 0.54869 0.55718 0.56819 0.57127 0.57962 0.58133 0.59187 0.59667 0.60216 0.61228 0.61520 0.61667 0.62354 0.63443 0.63734 0.64958 0.65452 0.65742 0.65992 0.66500 0.66988 0.67436 0.67792 0.68192 0.68602 0.69037 0.69411 0.70058 0.70775 0.71143 0.71929 0.72158 0.72287 0.72675 0.73945 0.74654 0.75026 0.75314 0.76285 0.77053 0.77146 0.78048 0.78483 0.79949 0.80786 0.81399 0.82053 0.82490 0.82906 0.84614 0.85027 0.85102 0.85790 0.86228 0.86694 0.87527 0.88278 0.89250 0.89979 0.90535 0.91365 0.92251 0.94217 0.94551 0.95189 0.95900 0.96896 0.96981 0.97655 0.98459 0.99908 1.01084 1.02120 1.02745 1.03908 1.04319 1.05164 1.06203 1.06631 1.07482 1.07812 1.09238 1.10314 1.11177 1.12568 1.13209 1.14492 1.15975 1.17492 1.18321 1.20627 1.21179 1.22063 1.22696 1.25169 1.25652 1.26810 1.29069 1.30158 1.30774 1.31388 1.33178 1.33693 1.36395 1.38697 1.40492 1.43039 1.44340 1.45634 1.46153 1.48540 1.49384 1.50295 1.50660 1.50889 1.52489 1.53302 1.54243 1.55161 1.55843 1.56388 1.56507 1.57374 1.58409 1.59012 1.59397 1.60366 1.60965 1.61715 1.62236 1.62810 1.63179 1.65098 1.65629 1.67196 1.68406 1.69566 1.69947 1.70890 1.71569 1.72677 1.73971 1.74286 1.76283 1.77282 1.77902 1.79079 1.79391 1.79882 1.80108 1.81502 1.82160 1.82962 1.83559 1.86204 1.86778 1.87876 1.88749 1.89208 1.89442 1.91760 1.92404 1.93443 1.93931 1.94579 1.95512 1.97137 1.97760 1.98391 1.99576 1.99672 2.00796 2.02404 2.03219 2.04211 2.04708 2.07681 2.08371 2.09366 2.09592 2.10840 2.11840 2.13727 2.14944 2.16348 2.17870 2.19039 2.21080 2.21971 2.23199 2.24826 2.25667 2.27547 2.28901 2.29863 2.31044 2.31652 2.35847 2.36845 2.39742 2.40167 2.40611 2.41375 2.43218 2.44108 2.44941 2.45163 2.46410 2.48285 2.48958 2.50638 2.52017 2.53341 2.54073 2.54842 2.56296 2.57053 2.58716 2.60322 2.61736 2.62344 2.62824 2.64626 2.66301 2.67004 2.67057 2.68446 2.69429 2.70917 2.71696 2.72398 2.74327 2.75457 2.75873 2.76589 2.77200 2.77915 2.78666 2.80415 2.80567 2.80932 2.82929 2.83364 2.84380 2.85279 2.87447 2.88044 2.88360 2.89517 2.91389 2.92225 2.92575 2.93130 2.94014 2.94878 2.98066 2.98233 3.00462 3.02784 3.03085 3.05024 3.06727 3.09468 3.12120 3.13278 3.14736 3.18337 3.19982 3.22251 3.24506 3.27436 3.28150 3.30014 3.35537 3.37227 3.39973 3.40555 3.44693 3.48388 3.51421 3.52768 3.55129 3.61004 3.62954 3.65146 3.67091 3.69216 3.76064 3.76365 3.80424 3.81248 3.83055 3.84159 3.88645 3.90167 3.96079 3.99704 4.03855 4.05293 4.10254 4.15443 4.16474 4.19780 4.21817 4.29872 4.35918 4.43515 4.45745 4.50088 4.58451 4.84816 4.87812 5.21900 5.24237 5.43466 5.65812 9.77482 23.56258 23.72027 23.80594 23.90010 23.91448 23.94849 23.96929 23.97603 23.99383 23.99598 24.03901 24.05558 24.08949 24.09822 24.14769 24.17629 25.82801 26.12322 26.58141 35.53010 35.66543 49.97320 215.76597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.373209 -0.157394 0.175897 -0.146087 0.060147 -0.360158 -0.593671 0.039259 -0.460037 0.417368 -0.123945 -0.034396 -0.616695 -0.327268 -0.598187 -0.155410 -0.592161 -0.394088 -0.224013 0.705262 0.181475 0.179126 0.182680 0.183638 0.178251 0.176421 0.173921 0.181652 0.171184 0.164504 0.164211 0.156344 0.242178 0.162106 0.177180 0.174332 0.163166 -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 Cl O N N C C C C C C C C C C C C C C C C 0.373209 -0.157394 0.175897 -0.146087 0.060147 0.000443 -0.410991 0.039259 0.078274 0.417368 0.402811 0.130108 -0.452484 -0.170924 -0.356009 0.006696 -0.414981 -0.219757 -0.060847 0.705262 0.00000 1.38890640e+00 -1.85849791e+00 4.54919801e-01 3.12762412e+02 -2.09525290e+01 3.21592757e+02 -4.55119956e+00 -1.41397879e+01 2.37624187e+02 -0.7320 -0.0020 -0.0018 -0.0017 9.1650 11.7736 25.1251 41.2320 48.9654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5953 41.1998 48.9179 65.5989 101.0659 147.4115 162.8384 176.5157 191.7275 237.5917 269.2974 275.3310 296.0549 312.8930 331.8788 340.7446 373.7231 397.5490 410.9603 418.8094 425.4880 450.7333 509.6978 538.4588 554.5187 587.1033 632.7467 638.3016 651.8889 689.5549 717.8514 731.9244 734.0601 759.4294 806.8568 824.2812 831.1632 835.1000 840.4400 872.9690 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Gaussian 16 27-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] 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 0 0 0 0 0 271.63699999999983 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF6 #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 pyrisoxazole_RS CONF6 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 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1653.9152287207 37 37 37 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 -0.0426768017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966941 1.439453 0.000000 7.575522 5.093350 4.868108 0.000000 7.820316 2.282256 1.485238 3.804283 0.000000 6.881898 2.376363 2.388128 4.349677 1.559917 0.000000 6.060141 1.467773 2.357793 5.161277 2.445602 1.543635 0.000000 7.493950 2.916560 2.451763 2.422146 1.535605 2.556089 3.262142 0.000000 9.233828 3.662394 2.503465 4.346123 1.534026 2.575188 3.756335 2.497780 0.000000 4.553100 2.411327 3.611047 5.232504 3.580629 2.595309 1.507244 3.879158 4.994479 0.000000 8.916291 2.358388 1.466391 6.201681 2.502283 3.067546 2.984034 3.791130 2.885166 4.422179 0.000000 7.625636 3.114457 2.786564 2.791381 2.575854 3.679513 3.927261 1.394081 3.540248 4.367682 4.197911 0.000000 7.467205 4.096305 3.761376 1.337787 2.543319 3.089442 4.066606 1.399669 3.113376 4.405480 5.012022 2.381295 0.000000 4.025104 3.525169 4.781168 6.504417 4.838695 3.653761 2.515840 5.260097 6.162905 1.396414 5.331621 5.752806 5.708517 0.000000 4.024680 2.961388 4.049873 4.388730 3.843770 3.205093 2.533581 3.564019 5.311669 1.400276 5.181435 3.830343 3.876941 2.406642 0.000000 7.719964 4.353713 4.175879 2.397751 3.840552 4.806750 5.069491 2.406064 4.681715 5.208836 5.589021 1.392873 2.711892 6.555315 4.339324 0.000000 2.731210 4.688521 5.996976 7.015343 5.989369 4.838540 3.807292 6.160190 7.356010 2.431443 6.664917 6.540597 6.435040 1.395147 2.791897 7.117694 0.000000 2.733197 4.270249 5.420902 5.095700 5.207687 4.503883 3.814385 4.776903 6.649837 2.428746 6.538596 4.913934 4.867374 2.787529 1.390917 5.125160 2.427449 0.000000 7.684277 5.173154 5.007787 1.340547 4.282631 5.038625 5.559897 2.749086 4.971324 5.562909 6.420032 2.396996 2.290010 6.868249 4.572619 1.390334 7.316022 5.197457 0.000000 1.768666 4.967019 6.241790 6.389702 6.120801 5.163346 4.291505 5.939482 7.544433 2.784437 7.161628 6.169277 6.060629 2.395057 2.397333 6.486816 1.388949 1.392687 6.574844 0.000000 7.594417 3.103011 2.917071 5.193572 2.188569 1.090737 2.176702 3.441868 2.617790 3.332388 3.095746 4.620396 3.889204 4.114878 4.159612 5.788675 5.365859 5.398675 5.984724 5.887597 0.000000 6.406856 3.148576 3.297916 3.818190 2.217223 1.088021 2.198350 2.642425 3.123734 2.650394 4.133590 3.854751 2.670139 3.670526 2.944770 4.737717 4.638246 4.082385 4.682909 4.786946 1.761389 0.000000 6.491248 2.087334 2.857722 6.204011 3.161952 2.177845 1.092908 4.231663 4.227700 2.129436 2.942856 4.904769 5.053818 2.570359 3.414336 6.106961 3.963905 4.556985 6.635211 4.754053 2.298966 2.932037 0.000000 9.948019 4.097877 2.755470 4.532751 2.175385 3.521859 4.519693 2.756591 1.093091 5.749974 3.112138 3.447703 3.481095 6.982213 5.950748 4.522439 8.161801 7.287514 4.944959 8.273518 3.661389 4.079307 5.017979 0.000000 9.654086 3.937804 2.811609 5.373485 2.186874 2.786268 3.882353 3.465411 1.091062 5.259969 2.633870 4.488051 4.097998 6.269281 5.828932 5.704174 7.550301 7.182751 6.035215 7.926363 2.409601 3.495571 4.069955 1.779469 0.000000 9.322580 4.422202 3.436507 3.953922 2.158702 2.865979 4.282605 2.699075 1.091479 5.344191 3.930476 3.909976 2.782256 6.496734 5.533235 4.832526 7.598258 6.783926 4.811396 7.702843 2.873472 3.049317 4.823007 1.767533 1.762761 0.000000 9.902390 3.298925 2.089477 6.416763 2.860765 3.735140 3.957965 4.073411 2.700356 5.407678 1.090680 4.455460 5.251986 6.375699 6.064008 5.807910 7.705398 7.441811 6.629652 8.148774 3.664287 4.747350 3.969703 2.619764 2.376295 3.775486 0.000000 8.997223 2.518950 2.072059 6.937520 3.399497 3.869193 3.372192 4.520560 3.942752 4.662779 1.090425 4.667153 5.823543 5.440304 5.459275 6.022446 6.735505 6.744234 7.000750 7.281546 3.967751 4.927911 3.191631 4.061900 3.713734 4.996135 1.765442 0.000000 8.814746 2.728087 2.165512 6.552801 2.757180 2.797574 2.795137 4.230353 3.030892 4.281639 1.097822 4.895391 5.277218 5.008017 5.252015 6.279215 6.392970 6.582657 6.956228 7.050614 2.484591 3.873889 2.453998 3.550088 2.480910 3.941657 1.782140 1.781446 0.000000 7.904983 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3.375992 4.137932 2.816426 3.788034 5.253032 5.417229 4.937246 5.684477 5.297261 5.170378 3.260776 3.543523 4.293555 0.000000 8.074462 4.921703 4.813474 3.368128 4.730951 5.730560 5.807673 3.396294 5.581064 5.874625 6.181569 2.159770 3.795276 7.172383 4.953925 1.083966 7.655740 5.605380 2.150545 6.954812 6.724574 5.726816 6.814431 5.304762 6.576194 5.819255 6.382623 6.465313 6.971278 2.503716 4.880116 7.968108 3.938211 0.000000 2.870940 5.596442 6.911807 8.064389 6.948372 5.721284 4.673974 7.207785 8.269932 3.413341 7.447869 7.608145 7.473446 2.158992 3.874764 8.197559 1.082875 3.407772 8.388461 2.152625 6.122481 5.542184 4.637876 9.107867 8.377645 8.514022 8.507548 7.458783 7.089639 7.691743 7.460146 2.474697 4.957325 8.718292 0.000000 2.871342 4.970488 6.012609 4.885111 5.727152 5.216469 4.685938 5.017394 7.134518 3.411117 7.249229 4.990301 4.947907 3.870467 2.153784 4.900021 3.406724 1.082949 4.839586 2.155225 6.174827 4.705303 5.520791 7.685195 7.786146 7.194993 8.083713 7.475247 7.392868 5.422474 5.361701 4.955353 2.467209 5.279093 4.299429 0.000000 8.014447 6.181173 6.070460 2.067376 5.367289 6.076043 6.562074 3.834628 6.011825 6.429908 7.488397 3.389912 3.259764 7.678950 5.317337 2.157633 7.983878 5.724617 1.085926 7.102179 7.024009 5.644727 7.647403 5.940911 7.084292 5.786489 7.683170 8.038215 8.039387 4.298952 4.115891 8.570008 4.322131 2.490773 9.037862 5.180217 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 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0.4823435 0.1999028 0.1571776 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= 550 RedAO= T EigKep= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09705512864 -1265.09705513 1 1.260445529308e+03 -6.273169353668e+03 2.093756498673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.373209 -0.157394 0.175897 -0.146087 0.060147 -0.360157 -0.593671 0.039259 -0.460037 0.417368 -0.123946 -0.034397 -0.616694 -0.327268 -0.598187 -0.155410 -0.592162 -0.394088 -0.224014 0.705262 0.181475 0.179126 0.182680 0.183638 0.178251 0.176421 0.173921 0.181652 0.171184 0.164504 0.164211 0.156344 0.242178 0.162106 0.177180 0.174332 0.163166 -0.00000 3.5302 -4.7238 1.1563 6.0095 -131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519 -5.3941 8.0089 -2.6148 -3.9583 -0.6382 -14.5519 75.3565 -51.9189 -4.8898 -11.2192 -58.7490 2.8551 10.2615 -3.5309 -33.4962 -14.8112 -6347.2752 -2376.4998 -636.8990 -36.6129 -14.2271 -84.0674 -139.0797 -8.6460 -32.7774 -1374.3594 -1145.1936 -553.2735 -42.9073 -77.7271 -22.3172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 PAULAPLA 2021-11-27T00:00:00.000 0 Wavefunction pyrisoxazole_RS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0970551 RMSD=7.326e-09 Dipole=2.0428226,-1.0190447,0.6151859 Quadrupole=-0.1660534,0.5654977,-0.3994443,-4.9869718,4.7332818,-10.2989322 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0304182156 -1.7398200036 -0.2086502141 0 1.5726420052 -1.0840299944 -1.0278753706 0 2.8061280921 -0.4033377383 -0.732585523 0 0.3485521438 3.4873370863 0.8553203048 0 2.4717320992 0.3504041072 0.5027223868 0 1.5937901243 -0.6554706736 1.3094287457 0 1.0120627307 -1.5927270835 0.2296364378 0 1.6706312179 1.5999743711 0.1091564259 0 3.7276561683 0.7855495848 1.2685816298 0 -0.4893449617 -1.6221821743 0.1004427031 0 3.8707082651 -1.4037042334 -0.6051536725 0 1.5250938817 2.0246954758 -1.2106512146 0 1.058997327 2.3799365974 1.0974052155 0 -1.1871914661 -2.8108302256 0.3242695293 0 -1.2117730248 -0.4687619191 -0.2289391661 0 0.7861794233 3.1739925927 -1.4812389574 0 -2.5788226176 -2.8580156107 0.237249566 0 -2.5988495228 -0.497422802 -0.3281770596 0 0.2155675796 3.8710745351 -0.4222268707 0 -3.2663254962 -1.6961639755 -0.0892771534 0 2.215743451 -1.220714865 2.0046835468 0 0.8148848453 -0.1596935807 1.8850156835 0 1.3749185828 -2.6126678097 0.379652066 0 4.3691864049 1.405803946 0.6372570426 0 4.2997614512 -0.0718596804 1.6262975953 0 3.4363712468 1.3771782563 2.1383264489 0 4.829640931 -0.8879538593 -0.5416494028 0 3.8672401825 -2.0005204784 -1.5177460463 0 3.7656203075 -2.0721294527 0.2593566159 0 1.973149255 1.4520350915 -2.0116623983 0 1.1411617246 2.0968188592 2.1426710104 0 -0.6437842092 -3.7168605405 0.5710873905 0 -0.6906481095 0.4622380111 -0.4125542698 0 0.6504596016 3.5212169706 -2.4990783256 0 -3.1126758597 -3.7831906817 0.4152075781 0 -3.1509951129 0.3981246957 -0.5849047015 0 -0.3697494603 4.7683765256 -0.5996794556 Gaussian 16 27-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] 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 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0304,-1.7398,-.2087;1.5726,-1.084,-1.0279;2.8061,-.4033,-.7326;.3486,3.4873,.8553;2.4717,.3504,.5027;1.5938,-.6555,1.3094;1.0121,-1.5927,.2296;1.6706,1.6,.1092;3.7277,.7855,1.2686;-.4893,-1.6222,.1004;3.8707,-1.4037,-.6052;1.5251,2.0247,-1.2107;1.059,2.3799,1.0974;-1.1872,-2.8108,.3243;-1.2118,-.4688,-.2289;.7862,3.174,-1.4812;-2.5788,-2.858,.2372;-2.5989,-.4974,-.3282;.2156,3.8711,-.4222;-3.2663,-1.6962,-.0893;2.2157,-1.2207,2.0047;.8149,-.1597,1.885;1.3749,-2.6127,.3797;4.3692,1.4058,.6373;4.2998,-.0719,1.6263;3.4364,1.3772,2.1383;4.8296,-.888,-.5416;3.8672,-2.0005,-1.5177;3.7656,-2.0721,.2594;1.9731,1.452,-2.0117;1.1412,2.0968,2.1427;-.6438,-3.7169,.5711;-.6906,.4622,-.4126;.6505,3.5212,-2.4991;-3.1127,-3.7832,.4152;-3.151,.3981,-.5849;-.3697,4.7684,-.5997; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF6 #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 pyrisoxazole_RS CONF6 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 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1653.9152287207 37 37 37 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 -0.0426768017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966941 1.439453 0.000000 7.575522 5.093350 4.868108 0.000000 7.820316 2.282256 1.485238 3.804283 0.000000 6.881898 2.376363 2.388128 4.349677 1.559917 0.000000 6.060141 1.467773 2.357793 5.161277 2.445602 1.543635 0.000000 7.493950 2.916560 2.451763 2.422146 1.535605 2.556089 3.262142 0.000000 9.233828 3.662394 2.503465 4.346123 1.534026 2.575188 3.756335 2.497780 0.000000 4.553100 2.411327 3.611047 5.232504 3.580629 2.595309 1.507244 3.879158 4.994479 0.000000 8.916291 2.358388 1.466391 6.201681 2.502283 3.067546 2.984034 3.791130 2.885166 4.422179 0.000000 7.625636 3.114457 2.786564 2.791381 2.575854 3.679513 3.927261 1.394081 3.540248 4.367682 4.197911 0.000000 7.467205 4.096305 3.761376 1.337787 2.543319 3.089442 4.066606 1.399669 3.113376 4.405480 5.012022 2.381295 0.000000 4.025104 3.525169 4.781168 6.504417 4.838695 3.653761 2.515840 5.260097 6.162905 1.396414 5.331621 5.752806 5.708517 0.000000 4.024680 2.961388 4.049873 4.388730 3.843770 3.205093 2.533581 3.564019 5.311669 1.400276 5.181435 3.830343 3.876941 2.406642 0.000000 7.719964 4.353713 4.175879 2.397751 3.840552 4.806750 5.069491 2.406064 4.681715 5.208836 5.589021 1.392873 2.711892 6.555315 4.339324 0.000000 2.731210 4.688521 5.996976 7.015343 5.989369 4.838540 3.807292 6.160190 7.356010 2.431443 6.664917 6.540597 6.435040 1.395147 2.791897 7.117694 0.000000 2.733197 4.270249 5.420902 5.095700 5.207687 4.503883 3.814385 4.776903 6.649837 2.428746 6.538596 4.913934 4.867374 2.787529 1.390917 5.125160 2.427449 0.000000 7.684277 5.173154 5.007787 1.340547 4.282631 5.038625 5.559897 2.749086 4.971324 5.562909 6.420032 2.396996 2.290010 6.868249 4.572619 1.390334 7.316022 5.197457 0.000000 1.768666 4.967019 6.241790 6.389702 6.120801 5.163346 4.291505 5.939482 7.544433 2.784437 7.161628 6.169277 6.060629 2.395057 2.397333 6.486816 1.388949 1.392687 6.574844 0.000000 7.594417 3.103011 2.917071 5.193572 2.188569 1.090737 2.176702 3.441868 2.617790 3.332388 3.095746 4.620396 3.889204 4.114878 4.159612 5.788675 5.365859 5.398675 5.984724 5.887597 0.000000 6.406856 3.148576 3.297916 3.818190 2.217223 1.088021 2.198350 2.642425 3.123734 2.650394 4.133590 3.854751 2.670139 3.670526 2.944770 4.737717 4.638246 4.082385 4.682909 4.786946 1.761389 0.000000 6.491248 2.087334 2.857722 6.204011 3.161952 2.177845 1.092908 4.231663 4.227700 2.129436 2.942856 4.904769 5.053818 2.570359 3.414336 6.106961 3.963905 4.556985 6.635211 4.754053 2.298966 2.932037 0.000000 9.948019 4.097877 2.755470 4.532751 2.175385 3.521859 4.519693 2.756591 1.093091 5.749974 3.112138 3.447703 3.481095 6.982213 5.950748 4.522439 8.161801 7.287514 4.944959 8.273518 3.661389 4.079307 5.017979 0.000000 9.654086 3.937804 2.811609 5.373485 2.186874 2.786268 3.882353 3.465411 1.091062 5.259969 2.633870 4.488051 4.097998 6.269281 5.828932 5.704174 7.550301 7.182751 6.035215 7.926363 2.409601 3.495571 4.069955 1.779469 0.000000 9.322580 4.422202 3.436507 3.953922 2.158702 2.865979 4.282605 2.699075 1.091479 5.344191 3.930476 3.909976 2.782256 6.496734 5.533235 4.832526 7.598258 6.783926 4.811396 7.702843 2.873472 3.049317 4.823007 1.767533 1.762761 0.000000 9.902390 3.298925 2.089477 6.416763 2.860765 3.735140 3.957965 4.073411 2.700356 5.407678 1.090680 4.455460 5.251986 6.375699 6.064008 5.807910 7.705398 7.441811 6.629652 8.148774 3.664287 4.747350 3.969703 2.619764 2.376295 3.775486 0.000000 8.997223 2.518950 2.072059 6.937520 3.399497 3.869193 3.372192 4.520560 3.942752 4.662779 1.090425 4.667153 5.823543 5.440304 5.459275 6.022446 6.735505 6.744234 7.000750 7.281546 3.967751 4.927911 3.191631 4.061900 3.713734 4.996135 1.765442 0.000000 8.814746 2.728087 2.165512 6.552801 2.757180 2.797574 2.795137 4.230353 3.030892 4.281639 1.097822 4.895391 5.277218 5.008017 5.252015 6.279215 6.392970 6.582657 6.956228 7.050614 2.484591 3.873889 2.453998 3.550088 2.480910 3.941657 1.782140 1.781446 0.000000 7.904983 2.749522 2.402561 3.873159 2.790037 3.951600 3.900985 2.147388 3.779219 4.469416 3.705974 1.081810 3.370901 5.797961 4.124475 2.157634 6.659924 5.247636 3.386318 6.407716 4.830474 4.373025 4.753743 3.572101 4.579316 4.401026 3.974422 3.968838 4.559629 0.000000 7.637860 4.511800 4.158124 2.054031 2.740404 2.911059 4.158018 2.159253 3.028764 4.545351 5.220596 3.376000 1.086042 5.728249 4.212249 3.797241 6.482229 5.179079 3.253215 6.228503 3.489957 2.294492 5.034098 3.628211 3.866078 2.405387 5.451543 6.133380 5.273973 4.285608 0.000000 4.874345 3.794868 4.957912 7.277773 5.123842 3.863159 2.714841 5.817098 6.314086 2.152449 5.207195 6.390938 6.351961 1.084943 3.393051 7.330805 2.143230 3.872433 7.700774 3.375947 4.057442 4.062950 2.308907 7.167701 6.232026 6.712163 6.260933 5.259124 4.716478 6.343218 6.281304 0.000000 4.870754 2.809279 3.616502 3.440736 3.294068 3.071344 2.744907 2.672502 4.738371 2.156037 4.932019 2.826260 3.003132 3.391525 1.082611 3.267525 3.874472 2.137592 3.527249 3.375992 4.137932 2.816426 3.788034 5.253032 5.417229 4.937246 5.684477 5.297261 5.170378 3.260776 3.543523 4.293555 0.000000 8.074462 4.921703 4.813474 3.368128 4.730951 5.730560 5.807673 3.396294 5.581064 5.874625 6.181569 2.159770 3.795276 7.172383 4.953925 1.083966 7.655740 5.605380 2.150545 6.954812 6.724574 5.726816 6.814431 5.304762 6.576194 5.819255 6.382623 6.465313 6.971278 2.503716 4.880116 7.968108 3.938211 0.000000 2.870940 5.596442 6.911807 8.064389 6.948372 5.721284 4.673974 7.207785 8.269932 3.413341 7.447869 7.608145 7.473446 2.158992 3.874764 8.197559 1.082875 3.407772 8.388461 2.152625 6.122481 5.542184 4.637876 9.107867 8.377645 8.514022 8.507548 7.458783 7.089639 7.691743 7.460146 2.474697 4.957325 8.718292 0.000000 2.871342 4.970488 6.012609 4.885111 5.727152 5.216469 4.685938 5.017394 7.134518 3.411117 7.249229 4.990301 4.947907 3.870467 2.153784 4.900021 3.406724 1.082949 4.839586 2.155225 6.174827 4.705303 5.520791 7.685195 7.786146 7.194993 8.083713 7.475247 7.392868 5.422474 5.361701 4.955353 2.467209 5.279093 4.299429 0.000000 8.014447 6.181173 6.070460 2.067376 5.367289 6.076043 6.562074 3.834628 6.011825 6.429908 7.488397 3.389912 3.259764 7.678950 5.317337 2.157633 7.983878 5.724617 1.085926 7.102179 7.024009 5.644727 7.647403 5.940911 7.084292 5.786489 7.683170 8.038215 8.039387 4.298952 4.115891 8.570008 4.322131 2.490773 9.037862 5.180217 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.32,.8082,-.02;.865,-1.4708,-1.1395;2.2788,-1.4291,-.8719;1.8453,3.025,1.0442;2.3422,-.6942,.4173;1.1264,-1.2615,1.2131;.1646,-1.7659,.1161;2.1724,.8051,.1322;3.6772,-.9151,1.14;-1.1955,-1.1186,.0624;2.7894,-2.8036,-.8524;2.2019,1.3421,-1.154;1.9938,1.7035,1.1905;-2.3442,-1.888,.2581;-1.3362,.2555,-.1678;2.0459,2.7156,-1.325;-3.613,-1.308,.2399;-2.5929,.8508,-.1974;1.8688,3.5168,-.2026;-3.7186,.0579,.0112;1.4471,-2.0911,1.8446;.6625,-.5141,1.8533;.0389,-2.8488,.1929;4.5135,-.6002,.5106;3.8157,-1.9599,1.4219;3.6989,-.3184,2.0537;3.8788,-2.7715,-.8106;2.5005,-3.2714,-1.7941;2.417,-3.4154,-.0204;2.3305,.6882,-2.0062;1.9645,1.3405,2.2136;-2.2555,-2.9558,.4283;-.4594,.87,-.328;2.0564,3.1576,-2.3146;-4.4987,-1.9113,.3954;-2.6943,1.9139,-.3776;1.7402,4.5905,-.302; 0.4823435 0.1999028 0.1571776 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= 550 RedAO= T EigKep= 1.36D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.17D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09705512864 -1265.09705513 1 1.260445529308e+03 -6.273169353668e+03 2.093756498673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774208351 LenY= 3773882881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7950 258.57 0.0057 0.000 76 77 0.68135 76 78 0.10780 -1264.92084396 2 Singlet-A 4.9747 249.23 0.0429 0.000 72 78 0.12688 73 77 0.15185 75 77 -0.12355 75 79 0.16410 76 77 -0.12915 76 78 0.60878 3 Singlet-A 4.9967 248.13 0.0005 0.000 73 77 0.63383 73 78 0.11525 73 79 0.14898 76 78 -0.19704 4 Singlet-A 5.0797 244.08 0.0177 0.000 72 78 -0.28000 73 77 0.11287 75 77 0.37139 75 78 -0.11048 75 79 -0.27242 76 78 0.17649 76 79 -0.27641 76 80 -0.21543 5 Singlet-A 5.1378 241.32 0.0090 0.000 72 78 -0.10126 75 79 -0.11087 76 78 0.14263 76 80 0.64242 6 Singlet-A 5.2211 237.47 0.0270 0.000 71 80 -0.11970 74 77 0.21856 75 77 0.43822 76 79 0.46331 7 Singlet-A 5.2786 234.88 0.0150 0.000 71 80 0.11310 72 78 -0.13238 73 80 -0.14731 74 77 -0.24085 75 77 -0.15162 75 78 -0.20719 75 79 -0.35378 76 79 0.41630 8 Singlet-A 5.2885 234.44 0.0008 0.000 73 78 -0.20911 73 80 0.63229 76 80 -0.12430 9 Singlet-A 5.4100 229.17 0.1506 0.000 72 79 -0.10303 74 77 -0.26861 75 78 0.58561 76 78 0.12213 10 Singlet-A 5.4435 227.76 0.0336 0.000 71 80 -0.13794 72 77 0.10356 74 77 0.44985 74 78 0.13685 74 79 0.10252 75 77 -0.28509 75 78 0.19420 75 79 -0.27392 PT29349.600S 2021-11-27T06:06:16.000 -101.55739 -19.15349 -14.36089 -14.31609 -10.24091 -10.22847 -10.22655 -10.20642 -10.20509 -10.19028 -10.18954 -10.18793 -10.18761 -10.18612 -10.18532 -10.18504 -10.18297 -10.17976 -10.17301 -10.16419 -9.47195 -7.23636 -7.22691 -7.22655 -1.07920 -0.94768 -0.89707 -0.87427 -0.84678 -0.81627 -0.79479 -0.76643 -0.76227 -0.74231 -0.71143 -0.68816 -0.63863 -0.63338 -0.62714 -0.61740 -0.58455 -0.56642 -0.53405 -0.51628 -0.49978 -0.49231 -0.48528 -0.48259 -0.46426 -0.45930 -0.44538 -0.44214 -0.43343 -0.43158 -0.41410 -0.41033 -0.40459 -0.40175 -0.39643 -0.38796 -0.38425 -0.38033 -0.37395 -0.36024 -0.35525 -0.34619 -0.34031 -0.33212 -0.32085 -0.29475 -0.28601 -0.26958 -0.26679 -0.26135 -0.24902 -0.23951 -0.03551 -0.03067 -0.02404 -0.02289 0.00263 0.00844 0.01279 0.01406 0.02366 0.03023 0.03512 0.03652 0.04294 0.04904 0.05084 0.05256 0.05824 0.06349 0.06406 0.06839 0.07062 0.07601 0.08124 0.08314 0.08532 0.09133 0.09800 0.09913 0.10130 0.10858 0.11110 0.11362 0.11529 0.12098 0.12542 0.12709 0.12871 0.13203 0.13738 0.13996 0.14236 0.14544 0.15073 0.15428 0.15526 0.15974 0.16383 0.16582 0.16741 0.17519 0.17652 0.18140 0.18312 0.18535 0.18863 0.18928 0.19183 0.19581 0.19846 0.20111 0.20365 0.20482 0.20831 0.21188 0.21747 0.21918 0.22125 0.22312 0.22707 0.22997 0.23466 0.23668 0.23797 0.24325 0.24455 0.24670 0.24772 0.25305 0.25661 0.26156 0.26400 0.26665 0.26845 0.27598 0.27824 0.28211 0.28320 0.28568 0.29241 0.29405 0.30079 0.30435 0.30594 0.30871 0.32149 0.32292 0.32582 0.32962 0.33287 0.33634 0.34319 0.34426 0.34837 0.35375 0.35612 0.36347 0.36591 0.37740 0.38214 0.38735 0.39782 0.40061 0.40818 0.41526 0.42603 0.43205 0.44234 0.45190 0.45522 0.45753 0.45956 0.46381 0.48491 0.49826 0.50650 0.51199 0.52110 0.52535 0.52837 0.53794 0.54194 0.54652 0.54869 0.55718 0.56819 0.57127 0.57962 0.58133 0.59187 0.59667 0.60216 0.61228 0.61520 0.61667 0.62354 0.63443 0.63734 0.64958 0.65452 0.65742 0.65992 0.66500 0.66988 0.67436 0.67792 0.68192 0.68602 0.69037 0.69411 0.70058 0.70775 0.71143 0.71929 0.72158 0.72287 0.72675 0.73945 0.74654 0.75026 0.75314 0.76285 0.77053 0.77146 0.78048 0.78483 0.79949 0.80786 0.81399 0.82053 0.82490 0.82906 0.84614 0.85027 0.85102 0.85790 0.86228 0.86694 0.87527 0.88278 0.89250 0.89979 0.90535 0.91365 0.92251 0.94217 0.94551 0.95189 0.95900 0.96896 0.96981 0.97655 0.98459 0.99908 1.01084 1.02120 1.02745 1.03908 1.04319 1.05164 1.06203 1.06631 1.07482 1.07812 1.09238 1.10314 1.11177 1.12568 1.13209 1.14492 1.15975 1.17492 1.18321 1.20627 1.21179 1.22063 1.22696 1.25169 1.25652 1.26810 1.29069 1.30158 1.30774 1.31388 1.33178 1.33693 1.36395 1.38697 1.40492 1.43039 1.44340 1.45634 1.46153 1.48540 1.49384 1.50295 1.50660 1.50889 1.52489 1.53302 1.54243 1.55161 1.55843 1.56388 1.56507 1.57374 1.58409 1.59012 1.59397 1.60366 1.60965 1.61715 1.62236 1.62810 1.63179 1.65098 1.65629 1.67196 1.68406 1.69566 1.69947 1.70890 1.71569 1.72677 1.73971 1.74286 1.76283 1.77282 1.77902 1.79079 1.79391 1.79882 1.80108 1.81502 1.82160 1.82962 1.83559 1.86204 1.86778 1.87876 1.88749 1.89208 1.89442 1.91760 1.92404 1.93443 1.93931 1.94579 1.95512 1.97137 1.97760 1.98391 1.99576 1.99672 2.00796 2.02404 2.03219 2.04211 2.04708 2.07681 2.08371 2.09366 2.09592 2.10840 2.11840 2.13727 2.14944 2.16348 2.17870 2.19039 2.21080 2.21971 2.23199 2.24826 2.25667 2.27547 2.28901 2.29863 2.31044 2.31652 2.35847 2.36845 2.39742 2.40167 2.40611 2.41375 2.43218 2.44108 2.44941 2.45163 2.46410 2.48285 2.48958 2.50638 2.52017 2.53341 2.54073 2.54842 2.56296 2.57053 2.58716 2.60322 2.61736 2.62344 2.62824 2.64626 2.66301 2.67004 2.67057 2.68446 2.69429 2.70917 2.71696 2.72398 2.74327 2.75457 2.75873 2.76589 2.77200 2.77915 2.78666 2.80415 2.80567 2.80932 2.82929 2.83364 2.84380 2.85279 2.87447 2.88044 2.88360 2.89517 2.91389 2.92225 2.92575 2.93130 2.94014 2.94878 2.98066 2.98233 3.00462 3.02784 3.03085 3.05024 3.06727 3.09468 3.12120 3.13278 3.14736 3.18337 3.19982 3.22251 3.24506 3.27436 3.28150 3.30014 3.35537 3.37227 3.39973 3.40555 3.44693 3.48388 3.51421 3.52768 3.55129 3.61004 3.62954 3.65146 3.67091 3.69216 3.76064 3.76365 3.80424 3.81248 3.83055 3.84159 3.88645 3.90167 3.96079 3.99704 4.03855 4.05293 4.10254 4.15443 4.16474 4.19780 4.21817 4.29872 4.35918 4.43515 4.45745 4.50088 4.58451 4.84816 4.87812 5.21900 5.24237 5.43466 5.65812 9.77482 23.56258 23.72027 23.80594 23.90010 23.91448 23.94849 23.96929 23.97603 23.99383 23.99598 24.03901 24.05558 24.08949 24.09822 24.14769 24.17629 25.82801 26.12322 26.58141 35.53010 35.66543 49.97320 215.76597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.373209 -0.157394 0.175897 -0.146087 0.060147 -0.360157 -0.593671 0.039259 -0.460037 0.417368 -0.123946 -0.034397 -0.616694 -0.327268 -0.598187 -0.155410 -0.592162 -0.394088 -0.224014 0.705262 0.181475 0.179126 0.182680 0.183638 0.178251 0.176421 0.173921 0.181652 0.171184 0.164504 0.164211 0.156344 0.242178 0.162106 0.177180 0.174332 0.163166 -0.00000 3.5302 -4.7238 1.1563 6.0095 -131.7857 -118.3827 -129.0065 -3.9583 -0.6382 -14.5519 -5.3941 8.0089 -2.6148 -3.9583 -0.6382 -14.5519 75.3565 -51.9189 -4.8898 -11.2192 -58.7490 2.8551 10.2615 -3.5309 -33.4962 -14.8112 -6347.2752 -2376.4998 -636.8990 -36.6129 -14.2271 -84.0674 -139.0797 -8.6460 -32.7774 -1374.3594 -1145.1936 -553.2735 -42.9073 -77.7271 -22.3172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 PAULAPLA 2021-11-27T00:00:00.000 0 Electronic spectrum pyrisoxazole_RS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.0970551 RMSD=7.290e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0304182156 -1.7398200036 -0.2086502141 0 1.5726420052 -1.0840299944 -1.0278753706 0 2.8061280921 -0.4033377383 -0.732585523 0 0.3485521438 3.4873370863 0.8553203048 0 2.4717320992 0.3504041072 0.5027223868 0 1.5937901243 -0.6554706736 1.3094287457 0 1.0120627307 -1.5927270835 0.2296364378 0 1.6706312179 1.5999743711 0.1091564259 0 3.7276561683 0.7855495848 1.2685816298 0 -0.4893449617 -1.6221821743 0.1004427031 0 3.8707082651 -1.4037042334 -0.6051536725 0 1.5250938817 2.0246954758 -1.2106512146 0 1.058997327 2.3799365974 1.0974052155 0 -1.1871914661 -2.8108302256 0.3242695293 0 -1.2117730248 -0.4687619191 -0.2289391661 0 0.7861794233 3.1739925927 -1.4812389574 0 -2.5788226176 -2.8580156107 0.237249566 0 -2.5988495228 -0.497422802 -0.3281770596 0 0.2155675796 3.8710745351 -0.4222268707 0 -3.2663254962 -1.6961639755 -0.0892771534 0 2.215743451 -1.220714865 2.0046835468 0 0.8148848453 -0.1596935807 1.8850156835 0 1.3749185828 -2.6126678097 0.379652066 0 4.3691864049 1.405803946 0.6372570426 0 4.2997614512 -0.0718596804 1.6262975953 0 3.4363712468 1.3771782563 2.1383264489 0 4.829640931 -0.8879538593 -0.5416494028 0 3.8672401825 -2.0005204784 -1.5177460463 0 3.7656203075 -2.0721294527 0.2593566159 0 1.973149255 1.4520350915 -2.0116623983 0 1.1411617246 2.0968188592 2.1426710104 0 -0.6437842092 -3.7168605405 0.5710873905 0 -0.6906481095 0.4622380111 -0.4125542698 0 0.6504596016 3.5212169706 -2.4990783256 0 -3.1126758597 -3.7831906817 0.4152075781 0 -3.1509951129 0.3981246957 -0.5849047015 0 -0.3697494603 4.7683765256 -0.5996794556 Gaussian 16 27-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H17ClN2O)] 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 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0304,-1.7398,-.2087;1.5726,-1.084,-1.0279;2.8061,-.4033,-.7326;.3486,3.4873,.8553;2.4717,.3504,.5027;1.5938,-.6555,1.3094;1.0121,-1.5927,.2296;1.6706,1.6,.1092;3.7277,.7855,1.2686;-.4893,-1.6222,.1004;3.8707,-1.4037,-.6052;1.5251,2.0247,-1.2107;1.059,2.3799,1.0974;-1.1872,-2.8108,.3243;-1.2118,-.4688,-.2289;.7862,3.174,-1.4812;-2.5788,-2.858,.2372;-2.5989,-.4974,-.3282;.2156,3.8711,-.4222;-3.2663,-1.6962,-.0893;2.2157,-1.2207,2.0047;.8149,-.1597,1.885;1.3749,-2.6127,.3797;4.3692,1.4058,.6373;4.2998,-.0719,1.6263;3.4364,1.3772,2.1383;4.8296,-.888,-.5416;3.8672,-2.0005,-1.5177;3.7656,-2.0721,.2594;1.9731,1.452,-2.0117;1.1412,2.0968,2.1427;-.6438,-3.7169,.5711;-.6906,.4622,-.4126;.6505,3.5212,-2.4991;-3.1127,-3.7832,.4152;-3.151,.3981,-.5849;-.3697,4.7684,-.5997; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF6 #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 pyrisoxazole_RS CONF6 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 33 34 35 36 37 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1653.9152287207 37 37 37 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 -0.0426768017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.685925 0.000000 7.966941 1.439453 0.000000 7.575522 5.093350 4.868108 0.000000 7.820316 2.282256 1.485238 3.804283 0.000000 6.881898 2.376363 2.388128 4.349677 1.559917 0.000000 6.060141 1.467773 2.357793 5.161277 2.445602 1.543635 0.000000 7.493950 2.916560 2.451763 2.422146 1.535605 2.556089 3.262142 0.000000 9.233828 3.662394 2.503465 4.346123 1.534026 2.575188 3.756335 2.497780 0.000000 4.553100 2.411327 3.611047 5.232504 3.580629 2.595309 1.507244 3.879158 4.994479 0.000000 8.916291 2.358388 1.466391 6.201681 2.502283 3.067546 2.984034 3.791130 2.885166 4.422179 0.000000 7.625636 3.114457 2.786564 2.791381 2.575854 3.679513 3.927261 1.394081 3.540248 4.367682 4.197911 0.000000 7.467205 4.096305 3.761376 1.337787 2.543319 3.089442 4.066606 1.399669 3.113376 4.405480 5.012022 2.381295 0.000000 4.025104 3.525169 4.781168 6.504417 4.838695 3.653761 2.515840 5.260097 6.162905 1.396414 5.331621 5.752806 5.708517 0.000000 4.024680 2.961388 4.049873 4.388730 3.843770 3.205093 2.533581 3.564019 5.311669 1.400276 5.181435 3.830343 3.876941 2.406642 0.000000 7.719964 4.353713 4.175879 2.397751 3.840552 4.806750 5.069491 2.406064 4.681715 5.208836 5.589021 1.392873 2.711892 6.555315 4.339324 0.000000 2.731210 4.688521 5.996976 7.015343 5.989369 4.838540 3.807292 6.160190 7.356010 2.431443 6.664917 6.540597 6.435040 1.395147 2.791897 7.117694 0.000000 2.733197 4.270249 5.420902 5.095700 5.207687 4.503883 3.814385 4.776903 6.649837 2.428746 6.538596 4.913934 4.867374 2.787529 1.390917 5.125160 2.427449 0.000000 7.684277 5.173154 5.007787 1.340547 4.282631 5.038625 5.559897 2.749086 4.971324 5.562909 6.420032 2.396996 2.290010 6.868249 4.572619 1.390334 7.316022 5.197457 0.000000 1.768666 4.967019 6.241790 6.389702 6.120801 5.163346 4.291505 5.939482 7.544433 2.784437 7.161628 6.169277 6.060629 2.395057 2.397333 6.486816 1.388949 1.392687 6.574844 0.000000 7.594417 3.103011 2.917071 5.193572 2.188569 1.090737 2.176702 3.441868 2.617790 3.332388 3.095746 4.620396 3.889204 4.114878 4.159612 5.788675 5.365859 5.398675 5.984724 5.887597 0.000000 6.406856 3.148576 3.297916 3.818190 2.217223 1.088021 2.198350 2.642425 3.123734 2.650394 4.133590 3.854751 2.670139 3.670526 2.944770 4.737717 4.638246 4.082385 4.682909 4.786946 1.761389 0.000000 6.491248 2.087334 2.857722 6.204011 3.161952 2.177845 1.092908 4.231663 4.227700 2.129436 2.942856 4.904769 5.053818 2.570359 3.414336 6.106961 3.963905 4.556985 6.635211 4.754053 2.298966 2.932037 0.000000 9.948019 4.097877 2.755470 4.532751 2.175385 3.521859 4.519693 2.756591 1.093091 5.749974 3.112138 3.447703 3.481095 6.982213 5.950748 4.522439 8.161801 7.287514 4.944959 8.273518 3.661389 4.079307 5.017979 0.000000 9.654086 3.937804 2.811609 5.373485 2.186874 2.786268 3.882353 3.465411 1.091062 5.259969 2.633870 4.488051 4.097998 6.269281 5.828932 5.704174 7.550301 7.182751 6.035215 7.926363 2.409601 3.495571 4.069955 1.779469 0.000000 9.322580 4.422202 3.436507 3.953922 2.158702 2.865979 4.282605 2.699075 1.091479 5.344191 3.930476 3.909976 2.782256 6.496734 5.533235 4.832526 7.598258 6.783926 4.811396 7.702843 2.873472 3.049317 4.823007 1.767533 1.762761 0.000000 9.902390 3.298925 2.089477 6.416763 2.860765 3.735140 3.957965 4.073411 2.700356 5.407678 1.090680 4.455460 5.251986 6.375699 6.064008 5.807910 7.705398 7.441811 6.629652 8.148774 3.664287 4.747350 3.969703 2.619764 2.376295 3.775486 0.000000 8.997223 2.518950 2.072059 6.937520 3.399497 3.869193 3.372192 4.520560 3.942752 4.662779 1.090425 4.667153 5.823543 5.440304 5.459275 6.022446 6.735505 6.744234 7.000750 7.281546 3.967751 4.927911 3.191631 4.061900 3.713734 4.996135 1.765442 0.000000 8.814746 2.728087 2.165512 6.552801 2.757180 2.797574 2.795137 4.230353 3.030892 4.281639 1.097822 4.895391 5.277218 5.008017 5.252015 6.279215 6.392970 6.582657 6.956228 7.050614 2.484591 3.873889 2.453998 3.550088 2.480910 3.941657 1.782140 1.781446 0.000000 7.904983 2.749522 2.402561 3.873159 2.790037 3.951600 3.900985 2.147388 3.779219 4.469416 3.705974 1.081810 3.370901 5.797961 4.124475 2.157634 6.659924 5.247636 3.386318 6.407716 4.830474 4.373025 4.753743 3.572101 4.579316 4.401026 3.974422 3.968838 4.559629 0.000000 7.637860 4.511800 4.158124 2.054031 2.740404 2.911059 4.158018 2.159253 3.028764 4.545351 5.220596 3.376000 1.086042 5.728249 4.212249 3.797241 6.482229 5.179079 3.253215 6.228503 3.489957 2.294492 5.034098 3.628211 3.866078 2.405387 5.451543 6.133380 5.273973 4.285608 0.000000 4.874345 3.794868 4.957912 7.277773 5.123842 3.863159 2.714841 5.817098 6.314086 2.152449 5.207195 6.390938 6.351961 1.084943 3.393051 7.330805 2.143230 3.872433 7.700774 3.375947 4.057442 4.062950 2.308907 7.167701 6.232026 6.712163 6.260933 5.259124 4.716478 6.343218 6.281304 0.000000 4.870754 2.809279 3.616502 3.440736 3.294068 3.071344 2.744907 2.672502 4.738371 2.156037 4.932019 2.826260 3.003132 3.391525 1.082611 3.267525 3.874472 2.137592 3.527249 3.375992 4.137932 2.816426 3.788034 5.253032 5.417229 4.937246 5.684477 5.297261 5.170378 3.260776 3.543523 4.293555 0.000000 8.074462 4.921703 4.813474 3.368128 4.730951 5.730560 5.807673 3.396294 5.581064 5.874625 6.181569 2.159770 3.795276 7.172383 4.953925 1.083966 7.655740 5.605380 2.150545 6.954812 6.724574 5.726816 6.814431 5.304762 6.576194 5.819255 6.382623 6.465313 6.971278 2.503716 4.880116 7.968108 3.938211 0.000000 2.870940 5.596442 6.911807 8.064389 6.948372 5.721284 4.673974 7.207785 8.269932 3.413341 7.447869 7.608145 7.473446 2.158992 3.874764 8.197559 1.082875 3.407772 8.388461 2.152625 6.122481 5.542184 4.637876 9.107867 8.377645 8.514022 8.507548 7.458783 7.089639 7.691743 7.460146 2.474697 4.957325 8.718292 0.000000 2.871342 4.970488 6.012609 4.885111 5.727152 5.216469 4.685938 5.017394 7.134518 3.411117 7.249229 4.990301 4.947907 3.870467 2.153784 4.900021 3.406724 1.082949 4.839586 2.155225 6.174827 4.705303 5.520791 7.685195 7.786146 7.194993 8.083713 7.475247 7.392868 5.422474 5.361701 4.955353 2.467209 5.279093 4.299429 0.000000 8.014447 6.181173 6.070460 2.067376 5.367289 6.076043 6.562074 3.834628 6.011825 6.429908 7.488397 3.389912 3.259764 7.678950 5.317337 2.157633 7.983878 5.724617 1.085926 7.102179 7.024009 5.644727 7.647403 5.940911 7.084292 5.786489 7.683170 8.038215 8.039387 4.298952 4.115891 8.570008 4.322131 2.490773 9.037862 5.180217 0.000000 C16H17ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;3;4;2;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.32,.8082,-.02;.865,-1.4708,-1.1395;2.2788,-1.4291,-.8719;1.8453,3.025,1.0442;2.3422,-.6942,.4173;1.1264,-1.2615,1.2131;.1646,-1.7659,.1161;2.1724,.8051,.1322;3.6772,-.9151,1.14;-1.1955,-1.1186,.0624;2.7894,-2.8036,-.8524;2.2019,1.3421,-1.154;1.9938,1.7035,1.1905;-2.3442,-1.888,.2581;-1.3362,.2555,-.1678;2.0459,2.7156,-1.325;-3.613,-1.308,.2399;-2.5929,.8508,-.1974;1.8688,3.5168,-.2026;-3.7186,.0579,.0112;1.4471,-2.0911,1.8446;.6625,-.5141,1.8533;.0389,-2.8488,.1929;4.5135,-.6002,.5106;3.8157,-1.9599,1.4219;3.6989,-.3184,2.0537;3.8788,-2.7715,-.8106;2.5005,-3.2714,-1.7941;2.417,-3.4154,-.0204;2.3305,.6882,-2.0062;1.9645,1.3405,2.2136;-2.2555,-2.9558,.4283;-.4594,.87,-.328;2.0564,3.1576,-2.3146;-4.4987,-1.9113,.3954;-2.6943,1.9139,-.3776;1.7402,4.5905,-.302; 0.4823435 0.1999028 0.1571776 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= 941 RedAO= T EigKep= 1.15D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.92D-07 NBFU= 937 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= 1058 1058 1058 1058 1058 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.10173207131 -1265.15520056274 -0.053468491425 -1265.15516884783 0.000031714906 -1265.15548915734 -0.000320309510 -1265.15551379636 -0.000024639020 -1265.15551752728 -0.000003730915 -1265.15551778969 -0.000000262413 -1265.15551780836 -0.000000018671 -1265.15551780919 -0.000000000832 -1265.15551780951 -0.000000000315 -1265.15551780952 -0.000000000009 -1265.15551780962 -0.000000000104 -1265.15551781 12 1.260184633932e+03 -6.273230525459e+03 2.094020103160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772595439 LenY= 3771468657 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. PT31290.900S 2021-11-27T06:38:57.000 -101.55543 -19.15313 -14.36012 -14.31492 -10.23898 -10.22649 -10.22459 -10.20447 -10.20322 -10.18885 -10.18766 -10.18626 -10.18593 -10.18408 -10.18385 -10.18331 -10.18142 -10.17794 -10.17118 -10.16262 -9.47014 -7.23384 -7.22547 -7.22512 -1.07531 -0.94482 -0.89433 -0.87178 -0.84450 -0.81405 -0.79278 -0.76448 -0.76049 -0.74042 -0.70993 -0.68644 -0.63692 -0.63161 -0.62546 -0.61576 -0.58277 -0.56475 -0.53243 -0.51473 -0.49809 -0.49039 -0.48376 -0.48123 -0.46272 -0.45795 -0.44399 -0.44057 -0.43194 -0.43002 -0.41308 -0.40934 -0.40405 -0.40064 -0.39551 -0.38702 -0.38327 -0.37875 -0.37266 -0.35889 -0.35422 -0.34526 -0.33900 -0.33138 -0.32003 -0.29404 -0.28538 -0.26925 -0.26622 -0.26057 -0.24836 -0.23895 -0.03537 -0.03116 -0.02458 -0.02257 0.00078 0.00716 0.01169 0.01296 0.02247 0.02968 0.03377 0.03517 0.04171 0.04756 0.04978 0.05174 0.05576 0.06241 0.06272 0.06702 0.06899 0.07476 0.07978 0.08263 0.08358 0.09039 0.09668 0.09796 0.10126 0.10619 0.10962 0.11237 0.11370 0.11931 0.12335 0.12507 0.12662 0.13010 0.13433 0.13791 0.14060 0.14543 0.14742 0.15085 0.15265 0.15746 0.16111 0.16326 0.16421 0.17191 0.17422 0.17654 0.17843 0.18294 0.18434 0.18508 0.18983 0.19060 0.19229 0.19507 0.19703 0.19825 0.20296 0.20731 0.21005 0.21091 0.21345 0.21937 0.22177 0.22596 0.22786 0.22935 0.23173 0.23374 0.23470 0.23826 0.24431 0.24639 0.24732 0.25489 0.25596 0.25723 0.26430 0.26524 0.26968 0.27133 0.27283 0.27941 0.28369 0.28573 0.28846 0.29326 0.29534 0.30150 0.30274 0.30646 0.31166 0.31387 0.31550 0.32242 0.32437 0.32538 0.32976 0.33145 0.33832 0.34429 0.34657 0.35217 0.35476 0.35780 0.36215 0.36380 0.37283 0.37885 0.38018 0.38212 0.38341 0.39156 0.39853 0.40340 0.40520 0.41299 0.41724 0.41897 0.42221 0.42605 0.43053 0.43611 0.43806 0.44474 0.44920 0.45263 0.45857 0.46233 0.46759 0.46897 0.47379 0.47751 0.48050 0.48564 0.49003 0.49881 0.50157 0.50563 0.51003 0.51507 0.51839 0.51922 0.52946 0.53254 0.53665 0.54162 0.54729 0.55042 0.55421 0.55667 0.55932 0.56435 0.56754 0.56937 0.57183 0.57351 0.57987 0.58484 0.58578 0.58950 0.59353 0.59557 0.59750 0.59806 0.60091 0.60677 0.61288 0.61609 0.61721 0.62012 0.62621 0.63145 0.63525 0.63961 0.64408 0.64917 0.65521 0.65837 0.66233 0.66576 0.67305 0.67672 0.68187 0.68587 0.69289 0.69697 0.70481 0.70789 0.71076 0.71360 0.72158 0.72594 0.72902 0.73031 0.73801 0.74543 0.74996 0.75404 0.75886 0.76509 0.77270 0.77492 0.77727 0.78539 0.78802 0.79516 0.79681 0.80366 0.80435 0.82190 0.82515 0.82919 0.83743 0.83948 0.84190 0.85130 0.85942 0.86638 0.87001 0.87509 0.88122 0.89074 0.89449 0.90132 0.90396 0.91321 0.92056 0.92129 0.93026 0.93789 0.94952 0.95421 0.96201 0.96407 0.97748 0.98381 0.99430 0.99911 1.00635 1.01193 1.01891 1.02383 1.02782 1.03235 1.03953 1.04650 1.05772 1.06286 1.07339 1.08258 1.08838 1.09671 1.10017 1.10646 1.10680 1.11212 1.11651 1.12117 1.12799 1.13673 1.14172 1.14510 1.14780 1.15046 1.15677 1.16066 1.16717 1.16954 1.17314 1.17989 1.18399 1.19166 1.19418 1.19594 1.20251 1.20730 1.21231 1.21563 1.22019 1.22189 1.22793 1.23518 1.23936 1.24161 1.25006 1.25164 1.25366 1.26349 1.27022 1.27502 1.28112 1.28388 1.29018 1.29407 1.30053 1.30363 1.30601 1.31218 1.31903 1.32204 1.32796 1.33072 1.33495 1.33716 1.34441 1.34913 1.35748 1.36507 1.36795 1.37393 1.37658 1.38543 1.39053 1.39399 1.39720 1.40482 1.40744 1.41596 1.41833 1.42879 1.43019 1.43436 1.43937 1.44058 1.45445 1.45916 1.46363 1.47082 1.47518 1.48454 1.48962 1.49416 1.49846 1.50121 1.51219 1.52187 1.52292 1.52872 1.53629 1.54966 1.56068 1.56117 1.57606 1.58283 1.59068 1.59147 1.60081 1.60550 1.61773 1.62596 1.63136 1.63517 1.63879 1.64794 1.65141 1.66263 1.66595 1.67166 1.68547 1.69451 1.70022 1.70805 1.71698 1.72349 1.73891 1.74203 1.75301 1.76030 1.77178 1.77685 1.79131 1.80156 1.80880 1.82110 1.83078 1.83285 1.84794 1.85657 1.86283 1.87375 1.89039 1.90180 1.91475 1.92204 1.93261 1.94560 1.95470 1.96500 1.97927 1.98594 1.98958 1.99314 1.99529 2.01481 2.02817 2.02875 2.03796 2.04064 2.04638 2.06101 2.07262 2.08214 2.09447 2.10099 2.10615 2.10968 2.11973 2.12873 2.13224 2.14363 2.14710 2.16285 2.17235 2.18134 2.18671 2.19385 2.20540 2.21179 2.22007 2.22382 2.23850 2.24987 2.25467 2.26868 2.27265 2.28714 2.29738 2.30556 2.31666 2.33648 2.34894 2.35889 2.36988 2.38175 2.38814 2.41086 2.41504 2.42750 2.44081 2.44913 2.46158 2.47586 2.48604 2.48983 2.50090 2.53652 2.54476 2.55211 2.55978 2.56800 2.57272 2.58736 2.61037 2.61551 2.62386 2.64646 2.65070 2.65990 2.67321 2.70437 2.72282 2.72982 2.73901 2.75546 2.77028 2.78023 2.79402 2.79694 2.80790 2.81628 2.82623 2.82982 2.83149 2.84958 2.85184 2.85647 2.86905 2.87319 2.88001 2.89279 2.89453 2.89976 2.90341 2.91180 2.91897 2.92253 2.93161 2.94203 2.94610 2.95549 2.95832 2.96258 2.97039 2.97994 2.98731 3.00018 3.00781 3.01573 3.03103 3.03285 3.04654 3.05318 3.06369 3.07359 3.08299 3.09376 3.10010 3.11689 3.12512 3.13093 3.14764 3.15641 3.15957 3.16603 3.17760 3.18764 3.19339 3.20117 3.21636 3.22292 3.23454 3.24627 3.25087 3.25381 3.25739 3.26551 3.27424 3.27685 3.29359 3.30135 3.30653 3.31337 3.31601 3.31994 3.33002 3.34091 3.34731 3.35177 3.36444 3.38349 3.38719 3.39480 3.40129 3.41012 3.42189 3.43859 3.44551 3.44781 3.45549 3.46696 3.48072 3.48505 3.49428 3.50472 3.51480 3.52898 3.53381 3.54750 3.55328 3.55440 3.57259 3.58017 3.59758 3.60629 3.61754 3.62283 3.62757 3.63636 3.64496 3.66446 3.67037 3.67517 3.68363 3.68597 3.71195 3.71888 3.72766 3.74455 3.74636 3.75938 3.77920 3.78124 3.79729 3.80323 3.81522 3.81600 3.84014 3.84818 3.86219 3.88888 3.90483 3.90596 3.92189 3.92989 3.93814 3.94794 3.97489 3.97774 4.00019 4.00795 4.01993 4.02107 4.03253 4.05266 4.07972 4.09834 4.10457 4.11554 4.13010 4.15216 4.17832 4.18147 4.19166 4.19454 4.20111 4.21503 4.24512 4.25207 4.25284 4.26696 4.27141 4.27835 4.28649 4.30805 4.31657 4.32243 4.32644 4.33845 4.34013 4.34376 4.35896 4.36326 4.36932 4.37840 4.38237 4.39878 4.40148 4.40844 4.41121 4.41969 4.43485 4.44048 4.44855 4.46019 4.47708 4.47807 4.48605 4.49162 4.50564 4.52122 4.52599 4.53598 4.55462 4.56488 4.56728 4.57235 4.58530 4.60044 4.60405 4.61504 4.61989 4.65223 4.65804 4.66634 4.68152 4.69504 4.70718 4.73656 4.74292 4.75331 4.77080 4.79763 4.81089 4.81328 4.83663 4.83779 4.85459 4.87570 4.90408 4.91130 4.93349 4.94050 4.95085 4.97391 4.98932 5.00784 5.02254 5.07485 5.12712 5.13906 5.15641 5.16147 5.16627 5.20290 5.22241 5.26437 5.27439 5.34206 5.36769 5.43964 5.44352 5.46367 5.50197 5.52482 5.58155 5.59089 5.60792 5.64291 5.70060 5.73715 5.75358 5.77423 5.80821 5.82510 5.83440 5.85348 5.86594 5.87011 5.88570 5.90776 5.90978 5.92131 5.93319 5.96191 5.97719 6.01985 6.03399 6.06450 6.07965 6.14855 6.19472 6.22343 6.42454 6.59906 6.83711 6.89528 7.08948 7.10389 7.11355 7.14477 7.15702 7.17713 7.19443 7.20105 7.24502 7.26049 7.27182 7.29082 7.30277 7.31739 7.32261 7.32804 7.34121 7.35738 7.36888 7.38683 7.39916 7.40604 7.41890 7.42451 7.44082 7.45116 7.46208 7.47444 7.48628 7.48934 7.50970 7.55763 7.59976 7.60801 7.60967 7.62150 7.63298 7.64644 7.66938 7.69617 7.72917 7.77546 7.79198 7.82348 7.86260 7.86782 7.87812 7.88282 7.88887 7.90567 7.92635 7.93764 7.95378 7.97600 7.98226 8.04515 8.05531 8.08156 8.10590 8.11774 8.12181 8.15351 8.19251 8.25221 8.27071 8.28834 8.29205 8.37888 8.40346 8.40808 8.42485 8.45302 8.47180 8.49377 8.59028 8.75612 8.77521 8.90709 8.97630 9.38069 10.02263 10.39808 10.50668 10.51376 10.61857 10.70406 10.77777 11.15654 11.20348 11.30543 11.47247 14.50718 14.53352 14.59254 14.88243 15.08021 24.01243 24.30821 24.37790 24.42698 24.43414 24.50331 24.54587 24.90913 24.95995 24.96897 25.21526 25.36801 25.40582 25.41141 25.68368 25.79113 26.03383 27.09432 28.11128 36.03992 36.31495 50.34495 216.03269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.348387 -0.701118 -0.351800 -1.059033 -0.120001 -0.150103 0.407751 0.787171 -0.243887 0.575656 -0.076782 -0.044042 -0.036398 -0.453406 -0.443529 -0.223340 -0.751518 -0.677048 -0.006174 1.039587 0.137269 0.147799 0.130996 0.169564 0.185432 0.173254 0.156668 0.143443 0.164450 0.159723 0.177034 0.154368 0.337389 0.150148 0.164251 0.162572 0.162039 -0.00000 3.5066 -4.6441 1.0678 5.9164 -131.8549 -118.5354 -128.5001 -3.7344 -0.6561 -14.1207 -5.5581 7.7614 -2.2033 -3.7344 -0.6561 -14.1207 75.8012 -50.3277 -5.1174 -11.4762 -57.6631 2.4858 9.7600 -3.6285 -32.7492 -14.5035 -6347.6134 -2379.3207 -636.3595 -31.6712 -14.7733 -81.7613 -134.9690 -8.7680 -31.2168 -1375.3920 -1141.8536 -552.3711 -41.5741 -75.4050 -22.0355 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 PAULAPLA 2021-11-27T00:00:00.000 0 Single Point pyrisoxazole_RS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1555178 RMSD=3.910e-09 Dipole=2.022397,-0.9969748,0.5780688 Quadrupole=-0.4152309,0.5574516,-0.1422206,-4.8856582,4.5451562,-9.9955742 PG=C01 [X(C16H17Cl1N2O1)] 0 -5.0304182156 -1.7398200036 -0.2086502141 0 1.5726420052 -1.0840299944 -1.0278753706 0 2.8061280921 -0.4033377383 -0.732585523 0 0.3485521438 3.4873370863 0.8553203048 0 2.4717320992 0.3504041072 0.5027223868 0 1.5937901243 -0.6554706736 1.3094287457 0 1.0120627307 -1.5927270835 0.2296364378 0 1.6706312179 1.5999743711 0.1091564259 0 3.7276561683 0.7855495848 1.2685816298 0 -0.4893449617 -1.6221821743 0.1004427031 0 3.8707082651 -1.4037042334 -0.6051536725 0 1.5250938817 2.0246954758 -1.2106512146 0 1.058997327 2.3799365974 1.0974052155 0 -1.1871914661 -2.8108302256 0.3242695293 0 -1.2117730248 -0.4687619191 -0.2289391661 0 0.7861794233 3.1739925927 -1.4812389574 0 -2.5788226176 -2.8580156107 0.237249566 0 -2.5988495228 -0.497422802 -0.3281770596 0 0.2155675796 3.8710745351 -0.4222268707 0 -3.2663254962 -1.6961639755 -0.0892771534 0 2.215743451 -1.220714865 2.0046835468 0 0.8148848453 -0.1596935807 1.8850156835 0 1.3749185828 -2.6126678097 0.379652066 0 4.3691864049 1.405803946 0.6372570426 0 4.2997614512 -0.0718596804 1.6262975953 0 3.4363712468 1.3771782563 2.1383264489 0 4.829640931 -0.8879538593 -0.5416494028 0 3.8672401825 -2.0005204784 -1.5177460463 0 3.7656203075 -2.0721294527 0.2593566159 0 1.973149255 1.4520350915 -2.0116623983 0 1.1411617246 2.0968188592 2.1426710104 0 -0.6437842092 -3.7168605405 0.5710873905 0 -0.6906481095 0.4622380111 -0.4125542698 0 0.6504596016 3.5212169706 -2.4990783256 0 -3.1126758597 -3.7831906817 0.4152075781 0 -3.1509951129 0.3981246957 -0.5849047015 0 -0.3697494603 4.7683765256 -0.5996794556