Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RR CONF12 octanol EM64L-G16RevC.01 23-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:-5.9088,-1.089,-.5291;.062,1.7614,.3001;1.4643,1.623,.1104;5.068,.0119,1.2513;1.6293,.2148,-.2894;.7234,-.4494,.7613;-.3515,.6256,1.0297;3.0817,-.1724,-.0931;1.1252,-.094,-1.7003;-1.7429,.2309,.6091;1.8549,2.6189,-.8566;3.7458,-1.0552,-.9348;3.8073,.3255,.9911;-2.3745,-.8076,1.2901;-2.4262,.8582,-.4255;5.064,-1.3956,-.6684;-3.6495,-1.2231,.9464;-3.7082,.4567,-.7789;5.6833,-.8355,.4338;-4.3098,-.5819,-.0912;.3083,-1.3908,.4029;1.2762,-.6616,1.676;-.3664,.8565,2.1025;1.0821,-1.1696,-1.8709;1.7594,.3387,-2.4751;.114,.2849,-1.8485;2.9137,2.4859,-1.0774;1.7362,3.6125,-.4242;1.295,2.5816,-1.7973;3.2537,-1.4861,-1.7961;3.3381,1.0209,1.677;-1.8674,-1.3084,2.1067;-1.9717,1.6717,-.9737;5.6004,-2.0833,-1.3079;-4.1204,-2.0346,1.4846;-4.2263,.9571,-1.5859;6.7128,-1.0801,.6703; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860932/Gau-115002.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860932/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF12/o #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_RR CONF12 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 1.7337 1.4218 1.4118 1.4731 1.4421 1.325 1.3285 1.5381 1.5159 1.5298 1.5438 1.0896 1.0896 1.5062 1.0975 1.3888 1.3964 1.0898 1.0908 1.09 1.3932 1.3896 1.0897 1.0901 1.0954 1.3874 1.0815 1.0836 1.3843 1.0839 1.3892 1.0811 1.3827 1.0815 1.387 1.0816 1.3833 1.0817 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 106.2296 103.8753 106.8229 116.6033 118.0917 99.2896 108.4468 113.9773 111.4433 110.4099 112.5537 103.1878 111.8923 111.0229 113.1767 110.0542 107.5288 105.4527 109.7033 109.8683 114.342 109.0162 108.3949 122.8241 120.4809 116.6657 110.8955 112.5456 111.1586 107.6582 106.5651 107.7503 118.5362 122.9443 118.5193 108.3469 109.5111 114.4499 107.3041 108.5711 108.4244 119.6004 121.224 119.1755 124.2271 116.0753 119.696 121.3314 120.0348 118.6338 120.8467 120.6939 118.4594 118.6365 120.9144 120.449 119.0394 120.1764 120.784 119.4678 119.8713 120.6609 122.7775 116.7078 120.5145 119.5266 119.6801 120.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44.6616 168.4812 -22.9456 -146.5347 94.3993 -45.7373 -162.1648 71.6169 -162.9391 80.6334 -45.5849 -175.7885 67.4697 -54.4983 -60.2178 -176.9596 61.0724 -0.3251 -179.8541 0.082 -179.7201 30.5227 152.515 -87.3409 144.6471 -93.3607 26.7835 -89.4919 32.5004 152.6445 -145.1513 36.8875 106.5581 -71.4031 -18.1097 163.9291 -168.5064 70.8262 -50.1471 -57.7746 -178.4419 60.5847 67.4586 -53.2087 -174.1821 -5.7661 114.8301 -123.6856 -126.8907 -6.2945 115.1898 112.7744 -126.6294 -5.1451 -174.992 4.8463 66.8022 -113.3595 -55.0232 124.8151 -177.9729 1.9058 0.061 179.9397 178.3354 -2.1516 0.2526 179.7655 -179.593 0.3637 0.5615 -179.4818 179.876 -0.194 -0.2857 179.6443 -0.2786 179.808 179.8402 -0.0731 -0.4876 179.7012 179.5551 -0.256 -0.0545 179.9012 -179.986 -0.0303 0.2146 -179.9907 -179.8717 -0.0769 -179.8176 0.1333 -0.0076 179.9433 -179.9158 0.1334 0.1289 -179.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1615.5707576541 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= 1.18D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 8.71D-07 NBFU= 548 Berny optimization. local minimum Step number 26 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00245 0.00351 0.00576 0.01140 0.01498 0.01623 0.01780 0.02105 0.02184 0.02243 0.02256 0.02272 0.02273 0.02281 0.02284 0.02291 0.02302 0.02324 0.02406 0.02475 0.02562 0.02633 0.03276 0.04184 0.04684 0.04858 0.05124 0.05271 0.05569 0.05825 0.06931 0.07221 0.07501 0.07971 0.08340 0.08778 0.09285 0.12775 0.14997 0.15335 0.15899 0.15985 0.15996 0.16003 0.16006 0.16012 0.16015 0.16060 0.16114 0.16125 0.16212 0.16322 0.16638 0.18439 0.20223 0.21091 0.21883 0.22008 0.22153 0.23229 0.23435 0.23867 0.24865 0.25028 0.26070 0.26590 0.27154 0.29190 0.30388 0.32557 0.33756 0.33999 0.34221 0.34760 0.34808 0.34847 0.34872 0.34891 0.34971 0.35212 0.35487 0.35526 0.35629 0.35756 0.35799 0.35806 0.35853 0.36070 0.36338 0.37519 0.38893 0.40732 0.43243 0.43442 0.43682 0.46070 0.46272 0.47208 0.47844 0.48076 0.48410 0.50907 0.57440 0.59290 -1.10529678e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.34230 2.75260 2.71719 2.84291 2.74817 2.52457 2.53625 2.94846 2.88397 2.90045 2.93053 2.05947 2.05823 2.84664 2.06878 2.63470 2.65115 2.06415 2.06305 2.06229 2.63786 2.64492 2.06369 2.06277 2.07252 2.63587 2.04548 2.04932 2.63606 2.04990 2.62930 2.04741 2.62400 2.04809 2.62515 2.04626 2.63164 2.04655 2.05191 1.78856 1.79938 1.85680 2.03913 2.05234 1.75417 1.87183 1.97403 1.96411 1.91210 1.97619 1.82056 1.92333 1.96231 1.94840 1.92511 1.88487 1.81843 1.90586 1.89262 2.01871 1.91039 1.91259 2.15707 2.08723 2.03887 1.92567 1.96228 1.91188 1.88926 1.88171 1.89095 2.09707 2.11123 2.07468 1.88250 1.89511 1.98058 1.89387 1.90865 1.90138 2.08526 2.11438 2.08355 2.17170 2.02552 2.08596 2.11280 2.09124 2.07915 2.11049 2.09197 2.08072 2.07436 2.10928 2.09954 2.07225 2.10539 2.10551 2.07455 2.10568 2.10295 2.14384 2.03258 2.10677 2.08172 2.07992 2.12153 0.90944 3.06439 -0.69748 -2.86393 1.33613 -0.71361 -2.76884 1.32309 -2.74257 1.48538 -0.70588 -3.02867 1.20548 -0.91145 -1.03162 -3.08066 1.08560 0.00019 -3.13859 -0.00241 3.14091 0.28120 2.37477 -1.80475 2.26728 -1.92235 0.18132 -1.80098 0.29259 2.39625 -2.27492 0.87268 2.09529 -1.04029 -0.08496 3.06264 -2.99530 1.17700 -0.92643 -1.05419 3.11812 1.01469 1.15390 -0.95698 -3.06041 0.24442 2.33624 -1.77677 -1.83218 0.25964 2.42981 2.35535 -1.83601 0.33416 -2.28607 0.87801 1.95366 -1.16544 -0.21536 2.94872 -3.13585 0.00489 -0.00012 3.14062 3.13702 -0.00748 0.00104 3.13973 -3.11080 0.03183 0.00876 -3.13179 3.12060 -0.02501 0.00122 3.13879 -0.00192 3.14153 3.14052 0.00078 -0.01091 3.13909 3.12965 -0.00354 -0.00870 3.13541 3.13688 -0.00219 0.00331 -3.14009 -3.14013 -0.00034 -3.13620 0.00317 -0.00302 3.13636 -3.13730 0.00651 0.00177 -3.13760 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00013 -0.00016 -0.00016 -0.00014 -0.00018 -0.00017 -0.00012 -0.00016 -0.00015 0.00022 0.00016 0.00021 0.00015 0.00020 0.00014 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00014 0.00013 0.00015 0.00016 0.00016 0.00018 0.00017 0.00017 0.00019 0.00037 0.00034 0.00038 0.00035 0.00036 0.00033 -0.00007 -0.00008 -0.00002 -0.00002 0.00007 0.00007 0.00002 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00008 0.00000 0.00005 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 3.34229 2.75258 2.71720 2.84292 2.74816 2.52457 2.53626 2.94847 2.88397 2.90046 2.93053 2.05947 2.05823 2.84664 2.06878 2.63469 2.65116 2.06416 2.06305 2.06229 2.63786 2.64491 2.06369 2.06278 2.07252 2.63588 2.04548 2.04932 2.63606 2.04990 2.62930 2.04741 2.62400 2.04809 2.62516 2.04626 2.63165 2.04655 2.05191 1.78854 1.79940 1.85683 2.03913 2.05234 1.75417 1.87180 1.97402 1.96414 1.91208 1.97620 1.82056 1.92331 1.96233 1.94838 1.92512 1.88487 1.81841 1.90585 1.89261 2.01873 1.91040 1.91259 2.15708 2.08722 2.03887 1.92566 1.96228 1.91187 1.88926 1.88172 1.89095 2.09707 2.11123 2.07467 1.88250 1.89511 1.98058 1.89387 1.90864 1.90137 2.08525 2.11438 2.08355 2.17170 2.02551 2.08596 2.11280 2.09124 2.07915 2.11049 2.09196 2.08073 2.07436 2.10927 2.09955 2.07225 2.10539 2.10551 2.07455 2.10568 2.10295 2.14384 2.03257 2.10677 2.08173 2.07993 2.12153 0.90945 3.06443 -0.69758 -2.86404 1.33603 -0.71353 -2.76881 1.32313 -2.74254 1.48537 -0.70587 -3.02869 1.20545 -0.91147 -1.03161 -3.08065 1.08561 0.00019 -3.13858 -0.00245 3.14089 0.28107 2.37460 -1.80491 2.26713 -1.92252 0.18115 -1.80110 0.29243 2.39610 -2.27470 0.87285 2.09550 -1.04014 -0.08477 3.06278 -2.99535 1.17696 -0.92647 -1.05424 3.11807 1.01464 1.15389 -0.95699 -3.06042 0.24456 2.33638 -1.77662 -1.83202 0.25980 2.42999 2.35553 -1.83584 0.33435 -2.28570 0.87835 1.95405 -1.16508 -0.21500 2.94905 -3.13592 0.00481 -0.00013 3.14060 3.13709 -0.00741 0.00106 3.13975 -3.11084 0.03178 0.00876 -3.13181 3.12063 -0.02494 0.00122 3.13884 -0.00192 3.14152 3.14051 0.00078 -0.01091 3.13908 3.12966 -0.00354 -0.00870 3.13543 3.13684 -0.00222 0.00334 -3.14007 -3.14010 -0.00032 -3.13622 0.00318 -0.00302 3.13637 -3.13729 0.00650 0.00177 -3.13762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001322 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.204109e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.4566 1.4379 1.5044 1.4543 1.3359 1.3421 1.5603 1.5261 1.5349 1.5508 1.0898 1.0892 1.5064 1.0948 1.3942 1.4029 1.0923 1.0917 1.0913 1.3959 1.3996 1.0921 1.0916 1.0967 1.3948 1.0824 1.0845 1.3949 1.0848 1.3914 1.0834 1.3886 1.0838 1.3892 1.0828 1.3926 1.083 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 102.4768 103.0971 106.3869 116.8335 117.5907 100.5065 107.248 113.1033 112.5349 109.5552 113.2276 104.3103 110.1986 112.4321 111.6351 110.3006 107.9951 104.1885 109.1975 108.4389 115.6634 109.4572 109.5833 123.5912 119.5894 116.8186 110.3326 112.4305 109.5428 108.2466 107.8143 108.3433 120.1532 120.9643 118.8702 107.8592 108.5817 113.4789 108.5109 109.3574 108.9408 119.4763 121.1448 119.3789 124.4292 116.0536 119.517 121.0544 119.8191 119.1264 120.922 119.8612 119.2164 118.8521 120.8527 120.295 118.7312 120.63 120.6369 118.8632 120.6465 120.4902 122.8328 116.4581 120.7091 119.274 119.1709 121.5549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52.1069 175.5765 -39.9628 -164.0909 76.5548 -40.8866 -158.643 75.8072 -157.1375 85.106 -40.4438 -173.5297 69.0688 -52.2221 -59.1074 -176.5089 62.2002 0.0107 -179.828 -0.1383 179.9609 16.1117 136.0641 -103.4047 129.9053 -110.1423 10.3889 -103.1885 16.764 137.2951 -130.3434 50.0012 120.0513 -59.6042 -4.8681 175.4764 -171.6183 67.4372 -53.0805 -60.4006 178.655 58.1372 66.1136 -54.8308 -175.3486 14.0044 133.8569 -101.8015 -104.9763 14.8762 139.2178 134.9519 -105.1956 19.146 -130.9824 50.3064 111.9366 -66.7745 -12.3395 168.9494 -179.6709 0.28 -0.0066 179.9443 179.7382 -0.4283 0.0598 179.8933 -178.2359 1.8236 0.502 -179.4384 178.7971 -1.4332 0.0697 179.8394 -0.1099 179.9965 179.9383 0.0447 -0.6252 179.8565 179.3157 -0.2027 -0.4986 179.6456 179.7302 -0.1256 0.1894 -179.9139 -179.9163 -0.0196 -179.6912 0.1816 -0.1729 179.6999 -179.7543 0.3728 0.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0408228994 PCM SMD-Coulomb. 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5.277365 4.937615 3.973537 5.745227 5.776158 4.292414 0.000000 12.402127 6.949674 5.667969 3.368915 4.730277 5.723643 7.012186 3.398487 4.946852 8.274149 5.901238 2.161192 3.797038 9.297332 8.636442 1.083802 10.498393 9.913458 2.149667 10.757888 6.027773 5.552237 7.259128 4.745689 4.654215 6.036516 5.102499 6.763609 6.306954 2.481703 4.880675 9.285598 8.064257 0.000000 2.871616 5.635865 6.866744 9.385052 7.003618 5.653942 4.673098 8.144360 7.540288 3.411449 7.963021 9.324050 8.243660 2.158142 3.874276 10.386188 1.082835 3.408090 10.371591 2.153006 5.550550 5.833454 4.660326 7.750085 8.530969 6.961914 8.882857 8.045606 8.046129 9.546812 7.515030 2.474690 4.957696 11.326603 0.000000 2.870003 4.928286 6.170459 9.585801 6.030714 5.247947 4.683187 7.494097 5.626245 3.411278 6.781430 8.294107 8.286256 3.871704 2.155214 9.635014 3.406704 1.082989 10.175448 2.154690 4.658555 6.061112 5.523796 5.747894 6.437363 4.676021 7.705344 7.161092 6.277291 8.026808 7.979230 4.956395 2.472286 10.353967 4.299331 0.000000 12.901887 7.255437 5.933419 2.068553 5.358873 6.087668 7.152480 3.836385 6.199415 8.550815 6.374764 3.389604 3.259629 9.317506 9.275229 2.155706 10.629716 10.592299 1.085826 11.192220 6.699109 5.577270 7.016706 6.217411 6.108262 7.233148 5.611198 6.965905 7.126592 4.285705 4.120206 9.017579 8.936722 2.489801 11.301232 11.241706 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:6.27,-.2078,.6457;-.0258,.8866,-1.3336;-1.4776,.8292,-1.23;-4.6704,-1.742,-.486;-1.7034,.5104,.2228;-.5761,-.5414,.4618;.377,-.3636,-.7485;-3.1005,-.0921,.342;-1.484,1.7173,1.1454;1.8458,-.3059,-.4193;-1.9738,2.1108,-1.7057;-4.0492,.3372,1.2691;-3.4773,-1.1414,-.5096;2.694,-1.3422,-.8135;2.3798,.7656,.3057;-5.2994,-.28,1.3077;4.0501,-1.3257,-.487;3.7321,.8057,.6308;-5.5664,-1.3093,.4147;4.551,-.2473,.2312;-.0689,-.3416,1.4055;-.9589,-1.5606,.4948;.1951,-1.161,-1.4762;-1.5129,1.4053,2.1918;-2.2359,2.4952,.9997;-.5006,2.1498,.953;-3.0514,2.1387,-1.5305;-1.7957,2.1755,-2.7807;-1.5033,2.9711,-1.2145;-3.8322,1.1411,1.9607;-2.7738,-1.5086,-1.2487;2.2982,-2.1757,-1.3838;1.7365,1.5798,.6176;-6.0534,.0358,2.0193;4.7013,-2.1344,-.7944;4.1416,1.6399,1.187;-6.53,-1.8098,.4174; 0.9215154 0.1202914 0.1178275 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= 559 559 559 559 559 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= 1.02D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.93D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 -4.20789035e-01 -7.57654034e-01 1.22735944e+00 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 -0.014188344 -0.004488789 -0.003890179 -0.014404472 0.012833899 -0.004187435 0.015078760 0.005518921 0.002848896 0.006402349 0.004716350 0.010035547 0.002958700 -0.007044022 -0.002608831 0.000529774 -0.007138156 0.003556961 -0.005633136 -0.007308825 0.007316993 -0.000186807 -0.000587638 -0.000551167 -0.003275690 -0.000831150 -0.006308995 0.000105828 0.000987253 0.001228034 0.003653220 0.007057103 -0.004428500 -0.001899303 -0.002713179 -0.004947110 -0.007660441 0.005231047 0.002857023 0.001765119 -0.002516113 0.004080755 0.001441456 0.003723174 -0.002958643 0.001839147 -0.002801940 -0.002850187 -0.001437913 -0.003789007 0.003054363 -0.001639392 0.002912169 -0.003937714 0.008118587 -0.005408849 -0.002567527 0.007153840 0.001943117 0.001847283 -0.000558043 0.000519810 -0.000766053 0.000660711 0.000883230 0.000091496 0.000623627 0.001204312 -0.000307249 0.000365743 -0.001410034 0.000656474 0.001483908 0.000821836 0.000094808 -0.001027418 0.001338732 0.001965314 0.001551604 -0.001353152 0.000120003 -0.001271507 0.000732490 0.001608379 -0.002212823 -0.001231175 -0.000604065 -0.000495665 -0.000123551 -0.000474230 -0.000772436 -0.000123409 -0.000046519 0.001074663 -0.000163799 0.000773070 0.001727792 0.000443569 0.000513688 0.000864068 -0.000982314 -0.000964594 -0.001120871 -0.000778565 0.000225498 -0.001108773 0.000113019 -0.000768443 0.001494138 -0.000186364 0.000292855 0.015078760 0.004159864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1265.09457068322 -1265.09458974770 -0.000019064481 -1265.09458982405 -0.000000076355 -1265.09458994552 -0.000000121462 -1265.09458995042 -0.000000004909 -1265.09458995214 -0.000000001714 -1265.09458995209 0.000000000045 -1265.09458995231 -0.000000000211 -1265.09458995226 0.000000000041 -1265.09458995 9 1.260453753759e+03 -6.153488970254e+03 2.033793304336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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) PT258533.100S 2021-11-23T13:33:55.000 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 0.345396 -0.021480 0.022326 -0.162287 0.394015 -1.211967 -0.297599 0.645096 -0.585875 1.010256 -0.256938 -0.197967 -0.466799 -0.455665 -0.314724 -0.322928 -0.645258 -0.877717 -0.186743 0.661080 0.175551 0.190996 0.191878 0.171158 0.169524 0.186711 0.173497 0.177847 0.166213 0.164190 0.164492 0.157976 0.162878 0.162266 0.175218 0.174583 0.160800 -0.00000 -101.55797 -19.15418 -14.35889 -14.31690 -10.24170 -10.22989 -10.22401 -10.20686 -10.20679 -10.19247 -10.19164 -10.19043 -10.18899 -10.18871 -10.18596 -10.18516 -10.18514 -10.18189 -10.17218 -10.15755 -9.47254 -7.23696 -7.22749 -7.22714 -1.07963 -0.94883 -0.89807 -0.87798 -0.84718 -0.82022 -0.79473 -0.76389 -0.76206 -0.74749 -0.70885 -0.67797 -0.63981 -0.63091 -0.62947 -0.62058 -0.58526 -0.56716 -0.53122 -0.52364 -0.50272 -0.49310 -0.48725 -0.47187 -0.46502 -0.45672 -0.45137 -0.44409 -0.43490 -0.42424 -0.41461 -0.40728 -0.40418 -0.40012 -0.39543 -0.38721 -0.38509 -0.38219 -0.37440 -0.36142 -0.35512 -0.35035 -0.34203 -0.33491 -0.32138 -0.30633 -0.29300 -0.27054 -0.26739 -0.26363 -0.24940 -0.22238 -0.03662 -0.03236 -0.02639 -0.02451 0.00226 0.00803 0.01077 0.01702 0.02312 0.02775 0.03299 0.03886 0.04310 0.04595 0.04955 0.05225 0.05624 0.05743 0.06701 0.06993 0.07098 0.07788 0.08100 0.08296 0.08706 0.09011 0.09356 0.09550 0.09780 0.10637 0.10934 0.11233 0.11563 0.12070 0.12155 0.12286 0.12756 0.13087 0.13348 0.13492 0.14194 0.14236 0.14519 0.14854 0.15123 0.15826 0.16119 0.16343 0.16756 0.17083 0.17263 0.17733 0.18079 0.18418 0.18691 0.18861 0.19192 0.19383 0.19655 0.20355 0.20560 0.20740 0.20905 0.21172 0.21284 0.21412 0.21795 0.22295 0.22506 0.22848 0.23288 0.23668 0.23815 0.23958 0.24051 0.24491 0.24687 0.25316 0.25418 0.25862 0.26121 0.26472 0.26841 0.26938 0.27454 0.28178 0.28412 0.28535 0.28991 0.29371 0.30045 0.30260 0.30318 0.30934 0.31370 0.31519 0.31699 0.32296 0.32452 0.33411 0.33659 0.34107 0.34589 0.34783 0.35300 0.36176 0.36589 0.37316 0.37498 0.38476 0.38931 0.39096 0.39619 0.39819 0.41626 0.42337 0.43406 0.43812 0.45366 0.45701 0.46032 0.47778 0.48698 0.49022 0.50144 0.50678 0.51730 0.51972 0.52875 0.53243 0.53808 0.54816 0.55151 0.55763 0.56668 0.57402 0.57651 0.58487 0.58752 0.59140 0.59716 0.60259 0.60560 0.61021 0.61994 0.62633 0.62984 0.63599 0.64476 0.65163 0.65404 0.66583 0.66793 0.67310 0.67841 0.68094 0.68456 0.69278 0.69786 0.70030 0.70269 0.71312 0.72075 0.72189 0.72402 0.73034 0.73936 0.74704 0.75014 0.75186 0.75572 0.76324 0.77144 0.77770 0.78784 0.79082 0.80339 0.80995 0.81433 0.82438 0.83826 0.84381 0.84721 0.85261 0.85773 0.86352 0.86583 0.87123 0.87608 0.88005 0.88712 0.90509 0.91675 0.92529 0.93280 0.93766 0.94123 0.94577 0.95770 0.96000 0.96850 0.97338 0.97822 0.99086 1.00354 1.01823 1.02208 1.03554 1.04692 1.04849 1.05671 1.06719 1.07423 1.08502 1.09343 1.10000 1.11109 1.11824 1.12562 1.14025 1.15706 1.16611 1.18786 1.19780 1.21668 1.22035 1.23559 1.24446 1.26319 1.27552 1.29319 1.31378 1.31742 1.32540 1.33451 1.35662 1.37788 1.40095 1.41022 1.41806 1.44714 1.45269 1.47237 1.48493 1.49788 1.50163 1.50734 1.52266 1.52907 1.53493 1.54365 1.55007 1.55685 1.56130 1.56739 1.57695 1.57977 1.58911 1.59970 1.60851 1.61003 1.61898 1.62566 1.64159 1.65144 1.65653 1.66343 1.67529 1.67963 1.69742 1.70567 1.71484 1.72397 1.73039 1.74779 1.75513 1.75729 1.77428 1.78084 1.79111 1.80525 1.81165 1.81540 1.82282 1.82453 1.83648 1.85455 1.85999 1.86237 1.88396 1.89507 1.90083 1.90893 1.92364 1.93200 1.93560 1.95300 1.95559 1.97155 1.97271 1.98027 1.98740 1.99366 2.00520 2.01809 2.01903 2.04017 2.06225 2.06409 2.06673 2.07921 2.08406 2.09690 2.11590 2.12588 2.14974 2.16173 2.18147 2.19025 2.19585 2.21350 2.22411 2.24689 2.26572 2.26640 2.27647 2.30213 2.31778 2.32828 2.34765 2.36052 2.38108 2.39762 2.40622 2.41058 2.42241 2.42384 2.42761 2.43513 2.44467 2.44813 2.48125 2.49152 2.51494 2.53158 2.54404 2.55777 2.56796 2.57342 2.58018 2.60665 2.62498 2.62733 2.63765 2.64942 2.66821 2.67152 2.67193 2.67860 2.70394 2.71235 2.71998 2.72590 2.73785 2.74269 2.74755 2.75751 2.77010 2.77233 2.78082 2.78887 2.80210 2.80920 2.81984 2.83113 2.84555 2.85778 2.86421 2.88601 2.89011 2.89154 2.90632 2.91726 2.92301 2.93547 2.93908 2.94603 2.96681 2.98140 2.99661 3.00007 3.02732 3.04493 3.05619 3.07465 3.09391 3.10382 3.12643 3.15306 3.20933 3.23004 3.25260 3.27434 3.27907 3.31381 3.34252 3.36842 3.38356 3.43060 3.44497 3.48048 3.50286 3.50387 3.52838 3.61397 3.62254 3.65448 3.66769 3.69170 3.76007 3.77161 3.78839 3.81369 3.82733 3.84809 3.85588 3.86096 3.95301 3.99075 4.03095 4.08393 4.10592 4.14499 4.17018 4.17535 4.23099 4.29190 4.38155 4.42453 4.45598 4.52071 4.56728 4.84219 4.88165 5.20273 5.23978 5.47885 5.65688 9.77317 23.55000 23.69427 23.81871 23.87325 23.91213 23.93052 23.95188 23.95954 23.97445 24.00961 24.02355 24.05445 24.07715 24.09554 24.14121 24.17464 25.82628 26.12020 26.59420 35.53019 35.66500 49.97197 215.76420 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 0.355204 0.033654 -0.143958 -0.164588 0.494706 -1.049111 -0.697945 0.742054 -0.521080 1.184691 -0.281869 -0.331281 -0.430524 -0.146475 -0.648593 -0.352483 -0.699601 -0.987363 -0.236353 0.934451 0.183122 0.196604 0.164816 0.176923 0.166168 0.184438 0.171098 0.173685 0.167379 0.173503 0.168051 0.157141 0.177903 0.164334 0.178732 0.178145 0.164422 -0.00000 -8.81500909e-01 8.37935717e-01 1.37052614e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2406 2.1298 3.4835 4.6574 -141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150 -11.2769 7.7472 3.5297 -15.3199 -13.9332 4.5150 -131.3157 22.9569 4.3357 36.2562 48.5116 52.5869 -6.0109 9.0698 -1.8553 26.4985 -10555.0506 -1058.9160 -777.8475 -177.6904 -425.5765 -117.1582 -2.3057 -8.2394 0.6859 -1918.9241 -1831.3529 -295.7434 -2.0960 -24.5505 -46.8828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1265.09459 6.12E-9 2.844E-6 -9.4511945,0.4103008,9.0408937,-1.8973853,-14.6082476,-0.9330564 C01 [X(C16H17Cl1N2O1)] 0.8414304 -0.5761969 -1.5223383 0.000002114 0.000002783 0.000005002 0.000009607 0.000003273 -0.000001680 -0.000008740 0.000006139 -0.000002104 -0.000001513 -0.000001044 0.000000152 0.000003978 -0.000004290 0.000000865 0.000001111 0.000002205 -0.000000068 -0.000000683 -0.000005608 0.000004475 -0.000001240 -0.000000746 -0.000006781 -0.000000890 0.000001030 -0.000003549 0.000000144 0.000001983 -0.000004030 0.000002834 -0.000003476 0.000001885 -0.000003945 0.000000525 -0.000001326 0.000002169 -0.000001116 0.000001665 -0.000004337 -0.000000169 0.000005306 0.000000130 0.000003266 0.000003554 0.000002298 -0.000001816 -0.000001103 0.000006746 0.000002557 0.000006010 -0.000001052 0.000001661 0.000003976 0.000002127 -0.000002081 -0.000006469 -0.000005778 0.000001520 -0.000000992 -0.000002249 0.000000864 0.000000062 -0.000000328 -0.000000346 -0.000001359 0.000000487 0.000000155 0.000000496 -0.000001958 -0.000000970 -0.000000528 -0.000001158 -0.000001026 -0.000000091 -0.000002137 0.000000155 0.000001259 0.000001230 -0.000000246 -0.000001606 0.000000743 0.000000033 -0.000000197 -0.000000288 -0.000000449 -0.000001472 -0.000001656 -0.000001052 -0.000002568 0.000001572 -0.000001456 -0.000001960 0.000001950 0.000000377 0.000001875 0.000000915 -0.000001412 0.000002592 -0.000001956 -0.000002578 -0.000003843 0.000001191 0.000001359 0.000003451 -0.000001645 0.000001475 0.000002592 0.000000208 -0.000001476 -0.000003493 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:-6.2286,-.8462,.1071;-.0025,1.6002,.1564;1.4507,1.5302,.0837;4.7726,-.49,1.5811;1.6965,.18,-.5325;.6251,-.6732,.2147;-.3393,.3746,.8287;3.1229,-.2279,-.1744;1.4184,.1471,-2.0416;-1.8082,.0962,.6446;1.8795,2.6894,-.6825;4.051,-.6879,-1.1076;3.5504,-.1534,1.1597;-2.6034,-.2294,1.7446;-2.3941,.1316,-.626;5.3312,-1.0444,-.684;-3.9577,-.5264,1.5908;-3.7458,-.15,-.7982;5.6479,-.9284,.663;-4.511,-.4803,.3175;.111,-1.33,-.4867;1.0594,-1.2921,.9987;-.119,.4926,1.8946;1.4662,-.8787,-2.4141;2.1292,.7504,-2.6095;.4137,.5264,-2.236;2.9547,2.6002,-.8515;1.6953,3.5865,-.0886;1.367,2.7896,-1.647;3.7953,-.774,-2.1559;2.8644,.2001,1.9217;-2.1673,-.2524,2.7376;-1.7924,.3849,-1.4907;6.0701,-1.4047,-1.3903;-4.5677,-.7803,2.4487;-4.1958,-.1157,-1.7826;6.6358,-1.1962,1.0254; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization pyrisoxazole_RR CONF12 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:-6.2286,-.8462,.1071;-.0025,1.6002,.1564;1.4507,1.5302,.0837;4.7726,-.49,1.5811;1.6965,.18,-.5325;.6251,-.6732,.2147;-.3393,.3746,.8287;3.1229,-.2279,-.1744;1.4184,.1471,-2.0416;-1.8082,.0962,.6446;1.8795,2.6894,-.6825;4.051,-.6879,-1.1076;3.5504,-.1534,1.1597;-2.6034,-.2294,1.7446;-2.3941,.1316,-.626;5.3312,-1.0444,-.684;-3.9577,-.5264,1.5908;-3.7458,-.15,-.7982;5.6479,-.9284,.663;-4.511,-.4803,.3175;.111,-1.33,-.4867;1.0594,-1.2921,.9987;-.119,.4926,1.8946;1.4662,-.8787,-2.4141;2.1292,.7504,-2.6095;.4137,.5264,-2.236;2.9547,2.6002,-.8515;1.6953,3.5865,-.0886;1.367,2.7896,-1.647;3.7953,-.774,-2.1559;2.8644,.2001,1.9217;-2.1673,-.2524,2.7376;-1.7924,.3849,-1.4907;6.0701,-1.4047,-1.3903;-4.5677,-.7803,2.4487;-4.1958,-.1157,-1.7826;6.6358,-1.1962,1.0254; Optimization pyrisoxazole_RR CONF12 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_RR/octanol/CONF12/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 1.4566 1.4379 1.5044 1.4543 1.3359 1.3421 1.5603 1.5261 1.5349 1.5508 1.0898 1.0892 1.5064 1.0948 1.3942 1.4029 1.0923 1.0917 1.0913 1.3959 1.3996 1.0921 1.0916 1.0967 1.3948 1.0824 1.0845 1.3949 1.0848 1.3914 1.0834 1.3886 1.0838 1.3892 1.0828 1.3926 1.083 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 102.4768 103.0971 106.3869 116.8335 117.5907 100.5065 107.248 113.1033 112.5349 109.5552 113.2276 104.3103 110.1986 112.4321 111.6351 110.3006 107.9951 104.1885 109.1975 108.4389 115.6634 109.4572 109.5833 123.5912 119.5894 116.8186 110.3326 112.4305 109.5428 108.2466 107.8143 108.3433 120.1532 120.9643 118.8702 107.8592 108.5817 113.4789 108.5109 109.3574 108.9408 119.4763 121.1448 119.3789 124.4292 116.0536 119.517 121.0544 119.8191 119.1264 120.922 119.8612 119.2164 118.8521 120.8527 120.295 118.7312 120.63 120.6369 118.8632 120.6465 120.4902 122.8328 116.4581 120.7091 119.274 119.1709 121.5549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 52.1069 175.5765 -39.9628 -164.0909 76.5548 -40.8866 -158.643 75.8072 -157.1375 85.106 -40.4438 -173.5297 69.0688 -52.2221 -59.1074 -176.5089 62.2002 0.0107 -179.828 -0.1383 179.9609 16.1117 136.0641 -103.4047 129.9053 -110.1423 10.3889 -103.1885 16.764 137.2951 -130.3434 50.0012 120.0513 -59.6042 -4.8681 175.4764 -171.6183 67.4372 -53.0805 -60.4006 178.655 58.1372 66.1136 -54.8308 -175.3486 14.0044 133.8569 -101.8015 -104.9763 14.8762 139.2178 134.9519 -105.1956 19.146 -130.9824 50.3064 111.9366 -66.7745 -12.3395 168.9494 -179.6709 0.28 -0.0066 179.9443 179.7382 -0.4283 0.0598 179.8933 -178.2359 1.8236 0.502 -179.4384 178.7971 -1.4332 0.0697 179.8394 -0.1099 179.9965 179.9383 0.0447 -0.6252 179.8565 179.3157 -0.2027 -0.4986 179.6456 179.7302 -0.1256 0.1894 -179.9139 -179.9163 -0.0196 -179.6912 0.1816 -0.1729 179.6999 -179.7543 0.3728 0.1017 -179.7712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00261 0.00351 0.00552 0.00697 0.01361 0.01475 0.01575 0.01708 0.01725 0.01730 0.02008 0.02025 0.02217 0.02410 0.02598 0.02635 0.02802 0.02886 0.02950 0.02967 0.03099 0.03510 0.03840 0.03986 0.04301 0.04331 0.04604 0.04739 0.04752 0.04950 0.05989 0.06072 0.06126 0.07402 0.07647 0.08102 0.08481 0.10969 0.11229 0.11364 0.11538 0.11826 0.11996 0.12115 0.12513 0.12600 0.12953 0.13110 0.13325 0.14387 0.14956 0.15151 0.15405 0.17265 0.17450 0.18104 0.19062 0.19282 0.19322 0.19829 0.20369 0.20669 0.21397 0.22220 0.22637 0.24138 0.24834 0.25133 0.26575 0.26948 0.28170 0.28870 0.29513 0.30833 0.31845 0.32313 0.32732 0.33473 0.33553 0.33780 0.33844 0.34082 0.34326 0.34464 0.34649 0.35186 0.35598 0.35690 0.35858 0.35975 0.36135 0.36215 0.36436 0.36856 0.41212 0.41611 0.42019 0.43812 0.46304 0.46452 0.46760 0.49167 0.50360 0.53771 Angle between quadratic step and forces= 76.11 degrees. 1 2 0.00030151 0.00000005 0.00000003 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 3.34230 2.75260 2.71719 2.84291 2.74817 2.52457 2.53625 2.94846 2.88397 2.90045 2.93053 2.05947 2.05823 2.84664 2.06878 2.63470 2.65115 2.06415 2.06305 2.06229 2.63786 2.64492 2.06369 2.06277 2.07252 2.63587 2.04548 2.04932 2.63606 2.04990 2.62930 2.04741 2.62400 2.04809 2.62515 2.04626 2.63164 2.04655 2.05191 1.78856 1.79938 1.85680 2.03913 2.05234 1.75417 1.87183 1.97403 1.96411 1.91210 1.97619 1.82056 1.92333 1.96231 1.94840 1.92511 1.88487 1.81843 1.90586 1.89262 2.01871 1.91039 1.91259 2.15707 2.08723 2.03887 1.92567 1.96228 1.91188 1.88926 1.88171 1.89095 2.09707 2.11123 2.07468 1.88250 1.89511 1.98058 1.89387 1.90865 1.90138 2.08526 2.11438 2.08355 2.17170 2.02552 2.08596 2.11280 2.09124 2.07915 2.11049 2.09197 2.08072 2.07436 2.10928 2.09954 2.07225 2.10539 2.10551 2.07455 2.10568 2.10295 2.14384 2.03258 2.10677 2.08172 2.07992 2.12153 0.90944 3.06439 -0.69748 -2.86393 1.33613 -0.71361 -2.76884 1.32309 -2.74257 1.48538 -0.70588 -3.02867 1.20548 -0.91145 -1.03162 -3.08066 1.08560 0.00019 -3.13859 -0.00241 3.14091 0.28120 2.37477 -1.80475 2.26728 -1.92235 0.18132 -1.80098 0.29259 2.39625 -2.27492 0.87268 2.09529 -1.04029 -0.08496 3.06264 -2.99530 1.17700 -0.92643 -1.05419 3.11812 1.01469 1.15390 -0.95698 -3.06041 0.24442 2.33624 -1.77677 -1.83218 0.25964 2.42981 2.35535 -1.83601 0.33416 -2.28607 0.87801 1.95366 -1.16544 -0.21536 2.94872 -3.13585 0.00489 -0.00012 3.14062 3.13702 -0.00748 0.00104 3.13973 -3.11080 0.03183 0.00876 -3.13179 3.12060 -0.02501 0.00122 3.13879 -0.00192 3.14153 3.14052 0.00078 -0.01091 3.13909 3.12965 -0.00354 -0.00870 3.13541 3.13688 -0.00219 0.00331 -3.14009 -3.14013 -0.00034 -3.13620 0.00317 -0.00302 3.13636 -3.13730 0.00651 0.00177 -3.13760 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00009 -0.00011 -0.00009 0.00006 0.00003 0.00004 0.00002 -0.00002 -0.00000 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00017 -0.00011 -0.00014 -0.00015 0.00021 0.00015 0.00020 0.00014 0.00019 0.00013 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00013 0.00010 0.00014 0.00015 0.00013 0.00016 0.00016 0.00014 0.00018 0.00042 0.00037 0.00044 0.00039 0.00039 0.00034 -0.00007 -0.00008 -0.00002 -0.00002 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00007 -0.00001 -0.00002 0.00006 0.00011 0.00001 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00006 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00009 -0.00011 -0.00009 0.00006 0.00003 0.00004 0.00002 -0.00002 -0.00000 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00017 -0.00011 -0.00014 -0.00015 0.00021 0.00015 0.00020 0.00014 0.00019 0.00013 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00013 0.00010 0.00014 0.00015 0.00013 0.00016 0.00016 0.00014 0.00018 0.00042 0.00037 0.00044 0.00039 0.00039 0.00034 -0.00007 -0.00008 -0.00002 -0.00002 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00007 -0.00001 -0.00002 0.00006 0.00011 0.00001 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00006 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 3.34229 2.75256 2.71723 2.84293 2.74816 2.52457 2.53626 2.94846 2.88396 2.90046 2.93052 2.05948 2.05823 2.84664 2.06878 2.63469 2.65116 2.06416 2.06305 2.06229 2.63787 2.64491 2.06369 2.06278 2.07252 2.63588 2.04548 2.04932 2.63605 2.04990 2.62930 2.04741 2.62400 2.04809 2.62516 2.04626 2.63164 2.04655 2.05191 1.78854 1.79940 1.85683 2.03913 2.05234 1.75417 1.87181 1.97402 1.96415 1.91208 1.97620 1.82057 1.92332 1.96233 1.94837 1.92512 1.88486 1.81841 1.90584 1.89260 2.01874 1.91041 1.91259 2.15708 2.08722 2.03887 1.92566 1.96229 1.91187 1.88926 1.88172 1.89096 2.09708 2.11122 2.07468 1.88250 1.89511 1.98058 1.89387 1.90864 1.90137 2.08526 2.11438 2.08355 2.17170 2.02552 2.08596 2.11280 2.09124 2.07915 2.11049 2.09196 2.08073 2.07436 2.10927 2.09955 2.07226 2.10539 2.10551 2.07455 2.10568 2.10295 2.14384 2.03257 2.10678 2.08173 2.07993 2.12153 0.90945 3.06442 -0.69757 -2.86403 1.33605 -0.71354 -2.76881 1.32313 -2.74255 1.48536 -0.70588 -3.02873 1.20542 -0.91151 -1.03164 -3.08069 1.08558 0.00019 -3.13858 -0.00244 3.14089 0.28108 2.37461 -1.80491 2.26714 -1.92251 0.18115 -1.80109 0.29244 2.39610 -2.27472 0.87283 2.09549 -1.04015 -0.08478 3.06277 -2.99534 1.17697 -0.92647 -1.05423 3.11807 1.01463 1.15389 -0.95699 -3.06042 0.24455 2.33635 -1.77663 -1.83204 0.25976 2.42997 2.35552 -1.83587 0.33434 -2.28566 0.87838 1.95410 -1.16504 -0.21497 2.94907 -3.13592 0.00481 -0.00013 3.14060 3.13710 -0.00741 0.00107 3.13975 -3.11086 0.03176 0.00875 -3.13181 3.12066 -0.02490 0.00123 3.13886 -0.00192 3.14152 3.14051 0.00077 -0.01091 3.13908 3.12966 -0.00354 -0.00871 3.13542 3.13683 -0.00223 0.00333 -3.14007 -3.14010 -0.00031 -3.13621 0.00318 -0.00302 3.13638 -3.13729 0.00650 0.00177 -3.13763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001517 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.505399e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.4566 1.4379 1.5044 1.4543 1.3359 1.3421 1.5603 1.5261 1.5349 1.5508 1.0898 1.0892 1.5064 1.0948 1.3942 1.4029 1.0923 1.0917 1.0913 1.3959 1.3996 1.0921 1.0916 1.0967 1.3948 1.0824 1.0845 1.3949 1.0848 1.3914 1.0834 1.3886 1.0838 1.3892 1.0828 1.3926 1.083 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 102.4768 103.0971 106.3869 116.8335 117.5907 100.5065 107.248 113.1033 112.5349 109.5552 113.2276 104.3103 110.1986 112.4321 111.6351 110.3006 107.9951 104.1885 109.1975 108.4389 115.6634 109.4572 109.5833 123.5912 119.5894 116.8186 110.3326 112.4305 109.5428 108.2466 107.8143 108.3433 120.1532 120.9643 118.8702 107.8592 108.5817 113.4789 108.5109 109.3574 108.9408 119.4763 121.1448 119.3789 124.4292 116.0536 119.517 121.0544 119.8191 119.1264 120.922 119.8612 119.2164 118.8521 120.8527 120.295 118.7312 120.63 120.6369 118.8632 120.6465 120.4902 122.8328 116.4581 120.7091 119.274 119.1709 121.5549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52.1069 175.5765 -39.9628 -164.0909 76.5548 -40.8866 -158.643 75.8072 -157.1375 85.106 -40.4438 -173.5297 69.0688 -52.2221 -59.1074 -176.5089 62.2002 0.0107 -179.828 -0.1383 179.9609 16.1117 136.0641 -103.4047 129.9053 -110.1423 10.3889 -103.1885 16.764 137.2951 -130.3434 50.0012 120.0513 -59.6042 -4.8681 175.4764 -171.6183 67.4372 -53.0805 -60.4006 178.655 58.1372 66.1136 -54.8308 -175.3486 14.0044 133.8569 -101.8015 -104.9763 14.8762 139.2178 134.9519 -105.1956 19.146 -130.9824 50.3064 111.9366 -66.7745 -12.3395 168.9494 -179.6709 0.28 -0.0066 179.9443 179.7382 -0.4283 0.0598 179.8933 -178.2359 1.8236 0.502 -179.4384 178.7971 -1.4332 0.0697 179.8394 -0.1099 179.9965 179.9383 0.0447 -0.6252 179.8565 179.3157 -0.2027 -0.4986 179.6456 179.7302 -0.1256 0.1894 -179.9139 -179.9163 -0.0196 -179.6912 0.1816 -0.1729 179.6999 -179.7543 0.3728 0.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1594.1896219709 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 -0.0398790042 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.689704 0.000000 8.038581 1.456615 0.000000 11.105261 5.403732 4.166396 0.000000 8.016839 2.319067 1.504401 3.791955 0.000000 6.856688 2.359127 2.356619 4.370686 1.560257 0.000000 6.057665 1.437873 2.257030 5.238836 2.456707 1.550770 0.000000 9.376087 3.635792 2.440044 2.423286 1.526133 2.566832 3.654543 0.000000 8.004946 2.993551 2.535957 4.978084 1.534853 2.528498 3.373404 2.555868 0.000000 4.551585 2.400231 3.604315 6.672939 3.698069 2.587946 1.506377 5.009093 4.198668 0.000000 8.880602 2.330636 1.454267 4.858323 2.520567 3.699454 3.544718 3.211735 2.919481 4.699482 0.000000 10.352301 4.823197 3.619490 2.790918 2.574368 3.672292 4.914539 1.394223 2.915520 6.165620 4.037621 0.000000 9.859838 4.087125 2.898480 1.335947 2.532138 3.117790 3.939276 1.402930 3.858036 5.389069 3.777270 2.382652 0.000000 4.025402 3.554570 4.721269 7.382500 4.882914 3.600120 2.515981 6.039304 5.536445 1.395894 5.874268 7.254444 6.182030 0.000000 4.024525 2.913556 4.152346 7.524646 4.091999 3.235757 2.529361 5.547092 4.066827 1.399630 4.980876 6.514819 6.213473 2.407097 0.000000 11.588552 6.012356 4.719834 2.397975 3.838388 4.805575 6.037945 2.409004 4.309681 7.351023 5.084915 1.394844 2.713793 8.337973 7.814570 0.000000 2.731456 4.714219 5.979224 8.730420 6.080949 4.787165 3.805994 7.303378 6.523045 2.429675 7.041458 8.452614 7.529691 1.394945 2.791447 9.577451 0.000000 2.732877 4.241071 5.532050 8.850972 5.458747 4.517059 3.811318 6.897316 5.320001 2.428226 6.302311 7.821392 7.554273 2.788736 1.391365 9.121659 2.427740 0.000000 11.889790 6.211031 4.898664 1.342125 4.274476 5.049255 6.129581 2.750945 5.134247 7.526194 5.394442 2.396442 2.290617 8.351261 8.213363 1.388563 9.658693 9.538435 0.000000 1.768670 4.968054 6.295901 9.369284 6.300177 5.140746 4.289032 7.653874 6.412204 2.782916 7.203169 8.682280 8.111883 2.395555 2.397062 9.909153 1.389169 1.392606 10.174688 0.000000 6.385639 3.002091 3.209515 5.168436 2.190056 1.089827 2.199738 3.222372 2.511773 2.645167 4.395700 4.040022 3.990572 3.682140 2.903668 5.231808 4.638516 4.045203 5.669294 4.767748 0.000000 7.355889 3.194103 2.992551 3.843231 2.217571 1.089168 2.182473 2.601210 3.382837 3.205607 4.399027 3.708242 2.743582 3.886182 4.073538 4.597957 5.109648 5.255752 4.615102 5.670375 1.762789 0.000000 6.505013 2.064393 2.611415 4.999139 3.047050 2.175865 1.094751 3.912679 4.239833 2.138490 3.932092 5.272087 3.797548 2.591591 3.414669 6.222218 3.983268 4.562615 6.065699 4.766973 3.007492 2.318634 0.000000 8.097292 3.861166 3.470114 5.200530 2.171171 2.767725 3.917396 2.860814 1.092304 4.585514 3.987526 2.902519 4.200239 5.854743 4.372583 4.237856 6.751408 5.505085 5.192085 6.583814 2.398998 3.461717 4.791363 0.000000 8.932081 3.593907 2.884768 5.107591 2.196894 3.502213 4.249239 2.806091 1.091721 5.149787 2.745065 2.831513 4.128393 6.505119 4.977724 4.145082 7.504906 6.213462 5.090029 7.360346 3.592785 4.281986 5.040571 1.769671 0.000000 7.175932 2.655112 2.732025 5.882490 2.160408 2.736743 3.159500 3.486926 1.091317 3.663273 3.039828 3.997181 4.672451 5.051702 3.260629 5.390557 5.904406 4.452632 6.157690 5.637948 2.568670 3.766572 4.164895 1.764503 1.769951 0.000000 9.855410 3.280308 2.069199 4.332629 2.746268 4.156799 4.315820 2.912895 3.129618 5.585095 1.092058 3.475457 3.461532 6.755656 5.895274 4.354214 7.970020 7.243093 4.690168 8.160429 4.864824 4.707953 4.629258 4.093871 2.682098 3.560077 0.000000 9.081603 2.624480 2.078009 5.373640 3.435354 4.402580 3.911154 4.073759 3.964984 4.999450 1.091573 4.985821 4.357404 6.033296 5.380376 5.917812 7.189749 6.638555 6.047513 7.431167 5.180859 5.038574 4.098393 5.039696 3.819304 3.952032 1.772300 0.000000 8.601730 2.557809 2.142100 5.724936 2.856717 4.000982 3.856536 3.789092 2.672371 4.752697 1.096730 4.425797 4.615884 6.031761 4.717377 5.598418 7.059189 5.958418 6.122535 7.007361 4.460477 4.873886 4.475186 3.748959 2.380302 2.525500 1.785883 1.780877 0.000000 10.276371 5.040435 3.977721 3.873105 2.819582 3.959812 5.227008 2.162533 2.551709 6.324438 4.223333 1.082421 3.382040 7.513593 6.439656 2.144434 8.614383 7.687637 3.376660 8.671690 4.082836 4.207679 5.773332 2.345727 2.303344 3.623874 3.713930 5.262910 4.342240 0.000000 9.331161 3.646305 2.673176 2.057532 2.717987 2.948035 3.389501 2.154855 4.219174 4.845118 3.734801 3.372359 1.084455 5.487571 5.843598 3.797820 6.868670 7.156438 3.256609 7.578508 3.965212 2.517211 2.997812 4.681600 4.623272 4.837200 3.668626 4.108018 4.656519 4.294350 0.000000 4.875079 3.844662 4.828073 7.039631 5.080329 3.786684 2.716359 6.038692 5.988081 2.152011 6.060372 7.324067 5.932216 1.084762 3.393044 8.280237 2.143741 3.873451 8.114078 3.376690 4.092349 3.810005 2.336962 6.335100 6.932313 5.657250 6.874113 6.135492 6.400794 7.731098 5.117491 0.000000 4.873229 2.719077 3.782542 7.300750 3.623884 3.142000 2.736996 5.125210 3.266341 2.154730 4.409803 5.953374 5.988289 3.391503 1.083443 7.310247 3.874874 2.140411 7.856268 3.377707 2.751700 4.140320 3.777791 3.614889 4.094441 2.332888 5.277365 4.937615 3.973537 5.745227 5.776158 4.292414 0.000000 12.402127 6.949674 5.667969 3.368915 4.730277 5.723643 7.012186 3.398487 4.946852 8.274149 5.901238 2.161192 3.797038 9.297332 8.636442 1.083802 10.498393 9.913458 2.149667 10.757888 6.027773 5.552237 7.259128 4.745689 4.654215 6.036516 5.102499 6.763609 6.306954 2.481703 4.880675 9.285598 8.064257 0.000000 2.871616 5.635865 6.866744 9.385052 7.003618 5.653942 4.673098 8.144360 7.540288 3.411449 7.963021 9.324050 8.243660 2.158142 3.874276 10.386188 1.082835 3.408090 10.371591 2.153006 5.550550 5.833454 4.660326 7.750085 8.530969 6.961914 8.882857 8.045606 8.046129 9.546812 7.515030 2.474690 4.957696 11.326603 0.000000 2.870003 4.928286 6.170459 9.585801 6.030714 5.247947 4.683187 7.494097 5.626245 3.411278 6.781430 8.294107 8.286256 3.871704 2.155214 9.635014 3.406704 1.082989 10.175448 2.154690 4.658555 6.061112 5.523796 5.747894 6.437363 4.676021 7.705344 7.161092 6.277291 8.026808 7.979230 4.956395 2.472286 10.353967 4.299331 0.000000 12.901887 7.255437 5.933419 2.068553 5.358873 6.087668 7.152480 3.836385 6.199415 8.550815 6.374764 3.389604 3.259629 9.317506 9.275229 2.155706 10.629716 10.592299 1.085826 11.192220 6.699109 5.577270 7.016706 6.217411 6.108262 7.233148 5.611198 6.965905 7.126592 4.285705 4.120206 9.017579 8.936722 2.489801 11.301232 11.241706 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:6.27,-.2078,.6457;-.0258,.8866,-1.3336;-1.4776,.8292,-1.23;-4.6704,-1.742,-.486;-1.7034,.5104,.2228;-.5761,-.5414,.4618;.377,-.3636,-.7485;-3.1005,-.0921,.342;-1.484,1.7173,1.1454;1.8458,-.3059,-.4193;-1.9738,2.1108,-1.7057;-4.0492,.3372,1.2691;-3.4773,-1.1414,-.5096;2.694,-1.3422,-.8135;2.3798,.7656,.3057;-5.2994,-.28,1.3077;4.0501,-1.3257,-.487;3.7321,.8057,.6308;-5.5664,-1.3093,.4147;4.551,-.2473,.2312;-.0689,-.3416,1.4055;-.9589,-1.5606,.4948;.1951,-1.161,-1.4762;-1.5129,1.4053,2.1918;-2.2359,2.4952,.9997;-.5006,2.1498,.953;-3.0514,2.1387,-1.5305;-1.7957,2.1755,-2.7807;-1.5033,2.9711,-1.2145;-3.8322,1.1411,1.9607;-2.7738,-1.5086,-1.2487;2.2982,-2.1757,-1.3838;1.7365,1.5798,.6176;-6.0534,.0358,2.0193;4.7013,-2.1344,-.7944;4.1416,1.6399,1.187;-6.53,-1.8098,.4174; 0.9215154 0.1202914 0.1178275 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= 1.02D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.93D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09458995218 -1265.09458995 1 1.260453752293e+03 -6.153488964605e+03 2.033793300153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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. 11468 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 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= 2.82D+02 5.99D+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= 3.84D+01 7.89D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 2.60D-01 6.08D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 9.94D-04 3.30D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 3.23D-06 2.32D-04. 104 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 7.09D-09 1.06D-05. 43 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.03D-11 3.18D-07. 4 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.03D-14 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 706 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.828 6.086 265.675 -1.182 38.213 235.361 393.490 7.410 305.458 -1.048 51.900 271.118 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98585.900S 2021-11-23T15:17:03.000 -101.55797 -19.15418 -14.35889 -14.31690 -10.24170 -10.22989 -10.22401 -10.20686 -10.20679 -10.19247 -10.19164 -10.19043 -10.18899 -10.18871 -10.18596 -10.18516 -10.18514 -10.18189 -10.17218 -10.15755 -9.47254 -7.23696 -7.22749 -7.22714 -1.07963 -0.94883 -0.89807 -0.87798 -0.84718 -0.82022 -0.79473 -0.76389 -0.76206 -0.74749 -0.70885 -0.67797 -0.63981 -0.63091 -0.62947 -0.62058 -0.58526 -0.56716 -0.53122 -0.52364 -0.50272 -0.49310 -0.48725 -0.47187 -0.46502 -0.45672 -0.45137 -0.44409 -0.43490 -0.42424 -0.41461 -0.40728 -0.40418 -0.40012 -0.39543 -0.38721 -0.38509 -0.38219 -0.37440 -0.36142 -0.35512 -0.35035 -0.34203 -0.33491 -0.32138 -0.30633 -0.29300 -0.27054 -0.26739 -0.26363 -0.24940 -0.22238 -0.03662 -0.03236 -0.02639 -0.02451 0.00226 0.00803 0.01077 0.01702 0.02312 0.02775 0.03299 0.03886 0.04310 0.04595 0.04955 0.05225 0.05624 0.05743 0.06701 0.06993 0.07098 0.07788 0.08100 0.08296 0.08706 0.09011 0.09356 0.09550 0.09780 0.10637 0.10934 0.11233 0.11563 0.12070 0.12155 0.12286 0.12756 0.13087 0.13348 0.13492 0.14194 0.14236 0.14519 0.14854 0.15123 0.15826 0.16119 0.16343 0.16756 0.17083 0.17263 0.17733 0.18079 0.18418 0.18691 0.18861 0.19192 0.19383 0.19655 0.20355 0.20560 0.20740 0.20905 0.21172 0.21284 0.21412 0.21795 0.22295 0.22506 0.22848 0.23288 0.23668 0.23815 0.23958 0.24051 0.24491 0.24687 0.25316 0.25418 0.25862 0.26121 0.26472 0.26841 0.26938 0.27454 0.28178 0.28412 0.28535 0.28991 0.29371 0.30045 0.30260 0.30318 0.30934 0.31370 0.31519 0.31699 0.32296 0.32452 0.33411 0.33659 0.34107 0.34589 0.34783 0.35300 0.36176 0.36589 0.37316 0.37498 0.38476 0.38931 0.39096 0.39619 0.39819 0.41626 0.42337 0.43406 0.43812 0.45366 0.45701 0.46032 0.47778 0.48698 0.49022 0.50144 0.50678 0.51730 0.51972 0.52875 0.53243 0.53808 0.54816 0.55151 0.55763 0.56668 0.57402 0.57651 0.58487 0.58752 0.59140 0.59716 0.60259 0.60560 0.61021 0.61994 0.62633 0.62984 0.63599 0.64476 0.65163 0.65404 0.66583 0.66793 0.67310 0.67841 0.68094 0.68456 0.69278 0.69786 0.70030 0.70269 0.71312 0.72075 0.72189 0.72402 0.73034 0.73936 0.74704 0.75014 0.75186 0.75572 0.76324 0.77144 0.77770 0.78784 0.79082 0.80339 0.80995 0.81433 0.82438 0.83826 0.84381 0.84721 0.85261 0.85773 0.86352 0.86583 0.87123 0.87608 0.88005 0.88712 0.90509 0.91675 0.92529 0.93280 0.93766 0.94123 0.94577 0.95770 0.96000 0.96850 0.97338 0.97822 0.99086 1.00354 1.01823 1.02208 1.03554 1.04692 1.04849 1.05671 1.06719 1.07423 1.08502 1.09343 1.10000 1.11109 1.11824 1.12562 1.14025 1.15706 1.16611 1.18786 1.19780 1.21668 1.22035 1.23559 1.24446 1.26319 1.27552 1.29319 1.31378 1.31742 1.32540 1.33451 1.35662 1.37788 1.40095 1.41022 1.41806 1.44714 1.45269 1.47237 1.48493 1.49788 1.50163 1.50734 1.52266 1.52907 1.53493 1.54365 1.55007 1.55685 1.56130 1.56739 1.57695 1.57977 1.58911 1.59970 1.60851 1.61003 1.61898 1.62566 1.64159 1.65144 1.65653 1.66343 1.67529 1.67963 1.69742 1.70567 1.71484 1.72397 1.73039 1.74779 1.75513 1.75729 1.77428 1.78084 1.79111 1.80525 1.81165 1.81540 1.82282 1.82453 1.83648 1.85455 1.85999 1.86237 1.88396 1.89507 1.90083 1.90893 1.92364 1.93200 1.93560 1.95300 1.95559 1.97155 1.97271 1.98027 1.98740 1.99366 2.00520 2.01809 2.01903 2.04017 2.06225 2.06409 2.06673 2.07921 2.08406 2.09690 2.11590 2.12588 2.14974 2.16173 2.18147 2.19025 2.19585 2.21350 2.22411 2.24689 2.26572 2.26640 2.27647 2.30213 2.31778 2.32828 2.34765 2.36052 2.38108 2.39762 2.40622 2.41058 2.42241 2.42384 2.42761 2.43513 2.44467 2.44813 2.48125 2.49152 2.51494 2.53158 2.54404 2.55777 2.56796 2.57342 2.58018 2.60665 2.62498 2.62733 2.63765 2.64942 2.66821 2.67152 2.67193 2.67860 2.70394 2.71235 2.71998 2.72590 2.73785 2.74269 2.74755 2.75751 2.77010 2.77233 2.78082 2.78887 2.80210 2.80920 2.81984 2.83113 2.84555 2.85778 2.86421 2.88601 2.89011 2.89154 2.90632 2.91726 2.92301 2.93547 2.93908 2.94603 2.96681 2.98140 2.99661 3.00007 3.02732 3.04493 3.05619 3.07465 3.09391 3.10382 3.12643 3.15306 3.20933 3.23004 3.25260 3.27434 3.27907 3.31381 3.34252 3.36842 3.38356 3.43060 3.44497 3.48048 3.50286 3.50387 3.52838 3.61397 3.62254 3.65448 3.66769 3.69170 3.76007 3.77161 3.78839 3.81369 3.82733 3.84809 3.85588 3.86096 3.95301 3.99075 4.03095 4.08393 4.10592 4.14499 4.17018 4.17535 4.23099 4.29190 4.38155 4.42453 4.45598 4.52071 4.56728 4.84219 4.88165 5.20273 5.23978 5.47885 5.65688 9.77317 23.55000 23.69427 23.81871 23.87325 23.91213 23.93052 23.95188 23.95954 23.97445 24.00961 24.02355 24.05445 24.07715 24.09554 24.14121 24.17464 25.82628 26.12020 26.59420 35.53019 35.66500 49.97197 215.76420 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 0.355204 0.033654 -0.143958 -0.164588 0.494706 -1.049111 -0.697945 0.742054 -0.521080 1.184691 -0.281869 -0.331281 -0.430524 -0.146475 -0.648593 -0.352483 -0.699601 -0.987363 -0.236353 0.934451 0.183122 0.196604 0.164816 0.176923 0.166168 0.184438 0.171097 0.173685 0.167379 0.173503 0.168051 0.157141 0.177903 0.164334 0.178732 0.178145 0.164422 -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 0.355204 0.033654 -0.143958 -0.164588 0.494706 -0.669385 -0.533129 0.742054 0.006449 1.184691 0.230293 -0.157777 -0.262473 0.010665 -0.470691 -0.188149 -0.520869 -0.809218 -0.071931 0.934451 -0.00000 -8.81500914e-01 8.37934953e-01 1.37052586e+00 3.79828226e+02 6.08613876e+00 2.65674764e+02 -1.18186246e+00 3.82128782e+01 2.35360600e+02 -14.4371 -0.0015 0.0006 0.0011 2.8008 8.2075 28.1891 35.0702 39.8202 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 27.7719 34.8818 39.7950 52.4761 91.2825 114.2923 154.8493 201.4594 210.7259 229.1645 270.5377 284.2552 300.9835 323.7877 332.4412 365.4512 380.2891 388.4926 412.6647 419.0677 433.4700 452.8170 480.8166 518.9663 553.7197 576.7396 625.7912 636.2268 649.9028 669.0332 702.4744 729.4038 730.0525 735.9945 814.0144 818.3851 834.4369 839.2925 855.6643 899.0324 920.2351 951.6376 958.3194 965.2136 981.3864 985.7071 986.8975 1012.6634 1026.2959 1028.7306 1039.7434 1058.5201 1091.9480 1093.2614 1111.3297 1115.5391 1139.4904 1148.5531 1157.3486 1190.9481 1201.0043 1204.4440 1219.1825 1231.3301 1238.2212 1285.2039 1297.2565 1316.0354 1319.0055 1326.4054 1343.9566 1368.9222 1394.2952 1405.0460 1441.8837 1443.8671 1447.6718 1467.4159 1492.5616 1499.2767 1501.3354 1505.7938 1514.9427 1518.8163 1614.0107 1614.6293 1626.4701 1631.9893 3005.4004 3031.4727 3043.3409 3078.9266 3085.8611 3108.7759 3118.5986 3119.8058 3126.4049 3158.7119 3173.8632 3174.5874 3186.1422 3187.2715 3200.1156 3201.9758 3204.6230 4.5014 5.0129 5.7346 4.3621 4.6673 5.1533 5.3518 3.7098 5.3915 4.4420 2.5538 1.7737 1.7786 3.0352 4.3204 3.5212 1.2916 4.0489 2.9173 2.9235 3.6391 3.1709 6.7946 3.5517 3.3300 3.0258 4.3490 7.5394 5.5629 4.8653 6.2024 2.2089 3.8046 3.5651 3.7839 1.7773 1.2636 1.5952 3.3001 3.2204 2.6912 1.7130 1.3583 1.4376 1.5024 2.1476 1.7469 1.3854 3.7664 3.9685 4.4398 3.4475 2.7204 2.7028 1.8773 2.6604 1.4077 1.6915 1.5147 1.7293 1.9330 1.1599 2.1215 1.6351 1.9630 5.2758 2.4063 4.1078 1.8618 1.3412 1.1612 1.2640 1.8534 1.2326 1.9525 1.2345 2.3265 1.0429 1.0561 1.0527 1.2142 1.7633 1.0681 2.2846 4.9902 6.5005 5.3997 5.7529 1.0438 1.0854 1.0358 1.0611 1.0907 1.1026 1.1036 1.1021 1.1068 1.0893 1.0910 1.0900 1.0925 1.0884 1.0944 1.0955 1.0945 0.0020 0.0036 0.0054 0.0071 0.0229 0.0397 0.0756 0.0887 0.1411 0.1374 0.1101 0.0844 0.0949 0.1875 0.2813 0.2771 0.1101 0.3600 0.2927 0.3025 0.4029 0.3831 0.9255 0.5636 0.6016 0.5930 1.0035 1.7981 1.3844 1.2831 1.8033 0.6924 1.1947 1.1378 1.4773 0.7014 0.5184 0.6621 1.4236 1.5336 1.3428 0.9140 0.7350 0.7891 0.8525 1.2294 1.0025 0.8371 2.3373 2.4745 2.8279 2.2759 1.9111 1.9033 1.3661 1.9506 1.0769 1.3147 1.1954 1.4452 1.6428 0.9914 1.8579 1.4606 1.7732 5.1343 2.3859 4.1918 1.9084 1.3902 1.2357 1.3956 2.1228 1.4337 2.3917 1.5164 2.8727 1.3232 1.3862 1.3942 1.6125 2.3556 1.4442 3.1051 7.6592 9.9848 8.4162 9.0275 5.5547 5.8771 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1 #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_RR CONF12 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 1594.1896219709 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 -0.0398790042 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.689704 0.000000 8.038581 1.456615 0.000000 11.105261 5.403732 4.166396 0.000000 8.016839 2.319067 1.504401 3.791955 0.000000 6.856688 2.359127 2.356619 4.370686 1.560257 0.000000 6.057665 1.437873 2.257030 5.238836 2.456707 1.550770 0.000000 9.376087 3.635792 2.440044 2.423286 1.526133 2.566832 3.654543 0.000000 8.004946 2.993551 2.535957 4.978084 1.534853 2.528498 3.373404 2.555868 0.000000 4.551585 2.400231 3.604315 6.672939 3.698069 2.587946 1.506377 5.009093 4.198668 0.000000 8.880602 2.330636 1.454267 4.858323 2.520567 3.699454 3.544718 3.211735 2.919481 4.699482 0.000000 10.352301 4.823197 3.619490 2.790918 2.574368 3.672292 4.914539 1.394223 2.915520 6.165620 4.037621 0.000000 9.859838 4.087125 2.898480 1.335947 2.532138 3.117790 3.939276 1.402930 3.858036 5.389069 3.777270 2.382652 0.000000 4.025402 3.554570 4.721269 7.382500 4.882914 3.600120 2.515981 6.039304 5.536445 1.395894 5.874268 7.254444 6.182030 0.000000 4.024525 2.913556 4.152346 7.524646 4.091999 3.235757 2.529361 5.547092 4.066827 1.399630 4.980876 6.514819 6.213473 2.407097 0.000000 11.588552 6.012356 4.719834 2.397975 3.838388 4.805575 6.037945 2.409004 4.309681 7.351023 5.084915 1.394844 2.713793 8.337973 7.814570 0.000000 2.731456 4.714219 5.979224 8.730420 6.080949 4.787165 3.805994 7.303378 6.523045 2.429675 7.041458 8.452614 7.529691 1.394945 2.791447 9.577451 0.000000 2.732877 4.241071 5.532050 8.850972 5.458747 4.517059 3.811318 6.897316 5.320001 2.428226 6.302311 7.821392 7.554273 2.788736 1.391365 9.121659 2.427740 0.000000 11.889790 6.211031 4.898664 1.342125 4.274476 5.049255 6.129581 2.750945 5.134247 7.526194 5.394442 2.396442 2.290617 8.351261 8.213363 1.388563 9.658693 9.538435 0.000000 1.768670 4.968054 6.295901 9.369284 6.300177 5.140746 4.289032 7.653874 6.412204 2.782916 7.203169 8.682280 8.111883 2.395555 2.397062 9.909153 1.389169 1.392606 10.174688 0.000000 6.385639 3.002091 3.209515 5.168436 2.190056 1.089827 2.199738 3.222372 2.511773 2.645167 4.395700 4.040022 3.990572 3.682140 2.903668 5.231808 4.638516 4.045203 5.669294 4.767748 0.000000 7.355889 3.194103 2.992551 3.843231 2.217571 1.089168 2.182473 2.601210 3.382837 3.205607 4.399027 3.708242 2.743582 3.886182 4.073538 4.597957 5.109648 5.255752 4.615102 5.670375 1.762789 0.000000 6.505013 2.064393 2.611415 4.999139 3.047050 2.175865 1.094751 3.912679 4.239833 2.138490 3.932092 5.272087 3.797548 2.591591 3.414669 6.222218 3.983268 4.562615 6.065699 4.766973 3.007492 2.318634 0.000000 8.097292 3.861166 3.470114 5.200530 2.171171 2.767725 3.917396 2.860814 1.092304 4.585514 3.987526 2.902519 4.200239 5.854743 4.372583 4.237856 6.751408 5.505085 5.192085 6.583814 2.398998 3.461717 4.791363 0.000000 8.932081 3.593907 2.884768 5.107591 2.196894 3.502213 4.249239 2.806091 1.091721 5.149787 2.745065 2.831513 4.128393 6.505119 4.977724 4.145082 7.504906 6.213462 5.090029 7.360346 3.592785 4.281986 5.040571 1.769671 0.000000 7.175932 2.655112 2.732025 5.882490 2.160408 2.736743 3.159500 3.486926 1.091317 3.663273 3.039828 3.997181 4.672451 5.051702 3.260629 5.390557 5.904406 4.452632 6.157690 5.637948 2.568670 3.766572 4.164895 1.764503 1.769951 0.000000 9.855410 3.280308 2.069199 4.332629 2.746268 4.156799 4.315820 2.912895 3.129618 5.585095 1.092058 3.475457 3.461532 6.755656 5.895274 4.354214 7.970020 7.243093 4.690168 8.160429 4.864824 4.707953 4.629258 4.093871 2.682098 3.560077 0.000000 9.081603 2.624480 2.078009 5.373640 3.435354 4.402580 3.911154 4.073759 3.964984 4.999450 1.091573 4.985821 4.357404 6.033296 5.380376 5.917812 7.189749 6.638555 6.047513 7.431167 5.180859 5.038574 4.098393 5.039696 3.819304 3.952032 1.772300 0.000000 8.601730 2.557809 2.142100 5.724936 2.856717 4.000982 3.856536 3.789092 2.672371 4.752697 1.096730 4.425797 4.615884 6.031761 4.717377 5.598418 7.059189 5.958418 6.122535 7.007361 4.460477 4.873886 4.475186 3.748959 2.380302 2.525500 1.785883 1.780877 0.000000 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7.856268 3.377707 2.751700 4.140320 3.777791 3.614889 4.094441 2.332888 5.277365 4.937615 3.973537 5.745227 5.776158 4.292414 0.000000 12.402127 6.949674 5.667969 3.368915 4.730277 5.723643 7.012186 3.398487 4.946852 8.274149 5.901238 2.161192 3.797038 9.297332 8.636442 1.083802 10.498393 9.913458 2.149667 10.757888 6.027773 5.552237 7.259128 4.745689 4.654215 6.036516 5.102499 6.763609 6.306954 2.481703 4.880675 9.285598 8.064257 0.000000 2.871616 5.635865 6.866744 9.385052 7.003618 5.653942 4.673098 8.144360 7.540288 3.411449 7.963021 9.324050 8.243660 2.158142 3.874276 10.386188 1.082835 3.408090 10.371591 2.153006 5.550550 5.833454 4.660326 7.750085 8.530969 6.961914 8.882857 8.045606 8.046129 9.546812 7.515030 2.474690 4.957696 11.326603 0.000000 2.870003 4.928286 6.170459 9.585801 6.030714 5.247947 4.683187 7.494097 5.626245 3.411278 6.781430 8.294107 8.286256 3.871704 2.155214 9.635014 3.406704 1.082989 10.175448 2.154690 4.658555 6.061112 5.523796 5.747894 6.437363 4.676021 7.705344 7.161092 6.277291 8.026808 7.979230 4.956395 2.472286 10.353967 4.299331 0.000000 12.901887 7.255437 5.933419 2.068553 5.358873 6.087668 7.152480 3.836385 6.199415 8.550815 6.374764 3.389604 3.259629 9.317506 9.275229 2.155706 10.629716 10.592299 1.085826 11.192220 6.699109 5.577270 7.016706 6.217411 6.108262 7.233148 5.611198 6.965905 7.126592 4.285705 4.120206 9.017579 8.936722 2.489801 11.301232 11.241706 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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0.9215154 0.1202914 0.1178275 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= 1.02D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.93D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09458995216 -1265.09458995 1 1.260453754239e+03 -6.153488965882e+03 2.033793299484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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 0.355204 0.033654 -0.143958 -0.164589 0.494706 -1.049111 -0.697945 0.742054 -0.521079 1.184691 -0.281869 -0.331281 -0.430524 -0.146475 -0.648593 -0.352483 -0.699601 -0.987363 -0.236353 0.934451 0.183122 0.196604 0.164816 0.176923 0.166168 0.184438 0.171098 0.173685 0.167379 0.173503 0.168051 0.157141 0.177903 0.164334 0.178732 0.178145 0.164422 -0.00000 -2.2406 2.1298 3.4835 4.6574 -141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150 -11.2769 7.7472 3.5297 -15.3199 -13.9332 4.5150 -131.3157 22.9569 4.3357 36.2562 48.5116 52.5869 -6.0109 9.0698 -1.8554 26.4985 -10555.0510 -1058.9160 -777.8475 -177.6905 -425.5766 -117.1582 -2.3057 -8.2394 0.6859 -1918.9242 -1831.3529 -295.7434 -2.0960 -24.5505 -46.8828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-11-23T00:00:00.000 0 Wavefunction pyrisoxazole_RR CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.09459 RMSD=7.958e-09 Dipole=0.8414301,-0.5761969,-1.5223392 Quadrupole=-9.4512016,0.410305,9.0408966,-1.8973852,-14.6082529,-0.9330558 PG=C01 [X(C16H17Cl1N2O1)] 0 -6.2285882119 -0.8462380793 0.1070602282 0 -0.0024553308 1.6001836462 0.1563597837 0 1.4506617716 1.5301778271 0.0837152167 0 4.7726411514 -0.4899891501 1.581124031 0 1.6965284757 0.1799926632 -0.5325400877 0 0.6250700325 -0.6732022161 0.2147467407 0 -0.3392769795 0.3746358293 0.8287162252 0 3.1228554985 -0.2279352281 -0.1743955395 0 1.4183527938 0.1470629965 -2.0416149425 0 -1.8081950421 0.0961695067 0.6445739192 0 1.8794730989 2.6894325663 -0.6825370272 0 4.050985515 -0.6878790527 -1.1076068157 0 3.5503851961 -0.153433593 1.1597259697 0 -2.6034443674 -0.2293531513 1.7446342026 0 -2.394116714 0.1316289395 -0.6260174878 0 5.3312327606 -1.0444273127 -0.6840158407 0 -3.9576979227 -0.5263621722 1.5908355885 0 -3.7457541308 -0.1500333698 -0.798176379 0 5.6479149129 -0.9283679974 0.6629627092 0 -4.5110286131 -0.4802909836 0.3174566499 0 0.1109558684 -1.3300402639 -0.4866607337 0 1.0594339139 -1.292065436 0.9987258658 0 -0.1189555128 0.4925738469 1.8945625054 0 1.4661503873 -0.8786662558 -2.4140687392 0 2.1292305269 0.7504037661 -2.6094952528 0 0.4137047651 0.5263672186 -2.2359922188 0 2.954685643 2.6001789416 -0.8514827561 0 1.6952847493 3.5865350037 -0.0885559413 0 1.3670316217 2.7896390691 -1.6469945327 0 3.7952734254 -0.7740317138 -2.155855353 0 2.8644318939 0.2000953455 1.9216503148 0 -2.1672859056 -0.2524457555 2.7375795189 0 -1.7923877046 0.3849292836 -1.4906615158 0 6.0701425199 -1.4047057046 -1.3903013864 0 -4.5677139061 -0.7802607983 2.4487101098 0 -4.1957824379 -0.1157145508 -1.7826366921 0 6.6358155614 -1.1961514708 1.0254027285 Gaussian 16 23-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:-6.2286,-.8462,.1071;-.0025,1.6002,.1564;1.4507,1.5302,.0837;4.7726,-.49,1.5811;1.6965,.18,-.5325;.6251,-.6732,.2147;-.3393,.3746,.8287;3.1229,-.2279,-.1744;1.4184,.1471,-2.0416;-1.8082,.0962,.6446;1.8795,2.6894,-.6825;4.051,-.6879,-1.1076;3.5504,-.1534,1.1597;-2.6034,-.2294,1.7446;-2.3941,.1316,-.626;5.3312,-1.0444,-.684;-3.9577,-.5264,1.5908;-3.7458,-.15,-.7982;5.6479,-.9284,.663;-4.511,-.4803,.3175;.111,-1.33,-.4867;1.0594,-1.2921,.9987;-.119,.4926,1.8946;1.4662,-.8787,-2.4141;2.1292,.7504,-2.6095;.4137,.5264,-2.236;2.9547,2.6002,-.8515;1.6953,3.5865,-.0886;1.367,2.7896,-1.647;3.7953,-.774,-2.1559;2.8644,.2001,1.9217;-2.1673,-.2524,2.7376;-1.7924,.3849,-1.4907;6.0701,-1.4047,-1.3903;-4.5677,-.7803,2.4487;-4.1958,-.1157,-1.7826;6.6358,-1.1962,1.0254; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1 #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_RR CONF12 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 1594.1896219709 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 -0.0398790042 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.689704 0.000000 8.038581 1.456615 0.000000 11.105261 5.403732 4.166396 0.000000 8.016839 2.319067 1.504401 3.791955 0.000000 6.856688 2.359127 2.356619 4.370686 1.560257 0.000000 6.057665 1.437873 2.257030 5.238836 2.456707 1.550770 0.000000 9.376087 3.635792 2.440044 2.423286 1.526133 2.566832 3.654543 0.000000 8.004946 2.993551 2.535957 4.978084 1.534853 2.528498 3.373404 2.555868 0.000000 4.551585 2.400231 3.604315 6.672939 3.698069 2.587946 1.506377 5.009093 4.198668 0.000000 8.880602 2.330636 1.454267 4.858323 2.520567 3.699454 3.544718 3.211735 2.919481 4.699482 0.000000 10.352301 4.823197 3.619490 2.790918 2.574368 3.672292 4.914539 1.394223 2.915520 6.165620 4.037621 0.000000 9.859838 4.087125 2.898480 1.335947 2.532138 3.117790 3.939276 1.402930 3.858036 5.389069 3.777270 2.382652 0.000000 4.025402 3.554570 4.721269 7.382500 4.882914 3.600120 2.515981 6.039304 5.536445 1.395894 5.874268 7.254444 6.182030 0.000000 4.024525 2.913556 4.152346 7.524646 4.091999 3.235757 2.529361 5.547092 4.066827 1.399630 4.980876 6.514819 6.213473 2.407097 0.000000 11.588552 6.012356 4.719834 2.397975 3.838388 4.805575 6.037945 2.409004 4.309681 7.351023 5.084915 1.394844 2.713793 8.337973 7.814570 0.000000 2.731456 4.714219 5.979224 8.730420 6.080949 4.787165 3.805994 7.303378 6.523045 2.429675 7.041458 8.452614 7.529691 1.394945 2.791447 9.577451 0.000000 2.732877 4.241071 5.532050 8.850972 5.458747 4.517059 3.811318 6.897316 5.320001 2.428226 6.302311 7.821392 7.554273 2.788736 1.391365 9.121659 2.427740 0.000000 11.889790 6.211031 4.898664 1.342125 4.274476 5.049255 6.129581 2.750945 5.134247 7.526194 5.394442 2.396442 2.290617 8.351261 8.213363 1.388563 9.658693 9.538435 0.000000 1.768670 4.968054 6.295901 9.369284 6.300177 5.140746 4.289032 7.653874 6.412204 2.782916 7.203169 8.682280 8.111883 2.395555 2.397062 9.909153 1.389169 1.392606 10.174688 0.000000 6.385639 3.002091 3.209515 5.168436 2.190056 1.089827 2.199738 3.222372 2.511773 2.645167 4.395700 4.040022 3.990572 3.682140 2.903668 5.231808 4.638516 4.045203 5.669294 4.767748 0.000000 7.355889 3.194103 2.992551 3.843231 2.217571 1.089168 2.182473 2.601210 3.382837 3.205607 4.399027 3.708242 2.743582 3.886182 4.073538 4.597957 5.109648 5.255752 4.615102 5.670375 1.762789 0.000000 6.505013 2.064393 2.611415 4.999139 3.047050 2.175865 1.094751 3.912679 4.239833 2.138490 3.932092 5.272087 3.797548 2.591591 3.414669 6.222218 3.983268 4.562615 6.065699 4.766973 3.007492 2.318634 0.000000 8.097292 3.861166 3.470114 5.200530 2.171171 2.767725 3.917396 2.860814 1.092304 4.585514 3.987526 2.902519 4.200239 5.854743 4.372583 4.237856 6.751408 5.505085 5.192085 6.583814 2.398998 3.461717 4.791363 0.000000 8.932081 3.593907 2.884768 5.107591 2.196894 3.502213 4.249239 2.806091 1.091721 5.149787 2.745065 2.831513 4.128393 6.505119 4.977724 4.145082 7.504906 6.213462 5.090029 7.360346 3.592785 4.281986 5.040571 1.769671 0.000000 7.175932 2.655112 2.732025 5.882490 2.160408 2.736743 3.159500 3.486926 1.091317 3.663273 3.039828 3.997181 4.672451 5.051702 3.260629 5.390557 5.904406 4.452632 6.157690 5.637948 2.568670 3.766572 4.164895 1.764503 1.769951 0.000000 9.855410 3.280308 2.069199 4.332629 2.746268 4.156799 4.315820 2.912895 3.129618 5.585095 1.092058 3.475457 3.461532 6.755656 5.895274 4.354214 7.970020 7.243093 4.690168 8.160429 4.864824 4.707953 4.629258 4.093871 2.682098 3.560077 0.000000 9.081603 2.624480 2.078009 5.373640 3.435354 4.402580 3.911154 4.073759 3.964984 4.999450 1.091573 4.985821 4.357404 6.033296 5.380376 5.917812 7.189749 6.638555 6.047513 7.431167 5.180859 5.038574 4.098393 5.039696 3.819304 3.952032 1.772300 0.000000 8.601730 2.557809 2.142100 5.724936 2.856717 4.000982 3.856536 3.789092 2.672371 4.752697 1.096730 4.425797 4.615884 6.031761 4.717377 5.598418 7.059189 5.958418 6.122535 7.007361 4.460477 4.873886 4.475186 3.748959 2.380302 2.525500 1.785883 1.780877 0.000000 10.276371 5.040435 3.977721 3.873105 2.819582 3.959812 5.227008 2.162533 2.551709 6.324438 4.223333 1.082421 3.382040 7.513593 6.439656 2.144434 8.614383 7.687637 3.376660 8.671690 4.082836 4.207679 5.773332 2.345727 2.303344 3.623874 3.713930 5.262910 4.342240 0.000000 9.331161 3.646305 2.673176 2.057532 2.717987 2.948035 3.389501 2.154855 4.219174 4.845118 3.734801 3.372359 1.084455 5.487571 5.843598 3.797820 6.868670 7.156438 3.256609 7.578508 3.965212 2.517211 2.997812 4.681600 4.623272 4.837200 3.668626 4.108018 4.656519 4.294350 0.000000 4.875079 3.844662 4.828073 7.039631 5.080329 3.786684 2.716359 6.038692 5.988081 2.152011 6.060372 7.324067 5.932216 1.084762 3.393044 8.280237 2.143741 3.873451 8.114078 3.376690 4.092349 3.810005 2.336962 6.335100 6.932313 5.657250 6.874113 6.135492 6.400794 7.731098 5.117491 0.000000 4.873229 2.719077 3.782542 7.300750 3.623884 3.142000 2.736996 5.125210 3.266341 2.154730 4.409803 5.953374 5.988289 3.391503 1.083443 7.310247 3.874874 2.140411 7.856268 3.377707 2.751700 4.140320 3.777791 3.614889 4.094441 2.332888 5.277365 4.937615 3.973537 5.745227 5.776158 4.292414 0.000000 12.402127 6.949674 5.667969 3.368915 4.730277 5.723643 7.012186 3.398487 4.946852 8.274149 5.901238 2.161192 3.797038 9.297332 8.636442 1.083802 10.498393 9.913458 2.149667 10.757888 6.027773 5.552237 7.259128 4.745689 4.654215 6.036516 5.102499 6.763609 6.306954 2.481703 4.880675 9.285598 8.064257 0.000000 2.871616 5.635865 6.866744 9.385052 7.003618 5.653942 4.673098 8.144360 7.540288 3.411449 7.963021 9.324050 8.243660 2.158142 3.874276 10.386188 1.082835 3.408090 10.371591 2.153006 5.550550 5.833454 4.660326 7.750085 8.530969 6.961914 8.882857 8.045606 8.046129 9.546812 7.515030 2.474690 4.957696 11.326603 0.000000 2.870003 4.928286 6.170459 9.585801 6.030714 5.247947 4.683187 7.494097 5.626245 3.411278 6.781430 8.294107 8.286256 3.871704 2.155214 9.635014 3.406704 1.082989 10.175448 2.154690 4.658555 6.061112 5.523796 5.747894 6.437363 4.676021 7.705344 7.161092 6.277291 8.026808 7.979230 4.956395 2.472286 10.353967 4.299331 0.000000 12.901887 7.255437 5.933419 2.068553 5.358873 6.087668 7.152480 3.836385 6.199415 8.550815 6.374764 3.389604 3.259629 9.317506 9.275229 2.155706 10.629716 10.592299 1.085826 11.192220 6.699109 5.577270 7.016706 6.217411 6.108262 7.233148 5.611198 6.965905 7.126592 4.285705 4.120206 9.017579 8.936722 2.489801 11.301232 11.241706 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:6.27,-.2078,.6457;-.0258,.8866,-1.3336;-1.4776,.8292,-1.23;-4.6704,-1.742,-.486;-1.7034,.5104,.2228;-.5761,-.5414,.4618;.377,-.3636,-.7485;-3.1005,-.0921,.342;-1.484,1.7173,1.1454;1.8458,-.3059,-.4193;-1.9738,2.1108,-1.7057;-4.0492,.3372,1.2691;-3.4773,-1.1414,-.5096;2.694,-1.3422,-.8135;2.3798,.7656,.3057;-5.2994,-.28,1.3077;4.0501,-1.3257,-.487;3.7321,.8057,.6308;-5.5664,-1.3093,.4147;4.551,-.2473,.2312;-.0689,-.3416,1.4055;-.9589,-1.5606,.4948;.1951,-1.161,-1.4762;-1.5129,1.4053,2.1918;-2.2359,2.4952,.9997;-.5006,2.1498,.953;-3.0514,2.1387,-1.5305;-1.7957,2.1755,-2.7807;-1.5033,2.9711,-1.2145;-3.8322,1.1411,1.9607;-2.7738,-1.5086,-1.2487;2.2982,-2.1757,-1.3838;1.7365,1.5798,.6176;-6.0534,.0358,2.0193;4.7013,-2.1344,-.7944;4.1416,1.6399,1.187;-6.53,-1.8098,.4174; 0.9215154 0.1202914 0.1178275 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= 1.02D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.93D-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= 558 558 558 558 558 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09458995216 -1265.09458995 1 1.260453754239e+03 -6.153488965882e+03 2.033793299484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605363551 LenY= 6605038081 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 4.3074 287.84 0.0067 0.000 76 77 0.69994 -1264.93629420 2 Singlet-A 4.4308 279.82 0.0095 0.000 76 78 0.67889 76 79 0.11261 76 80 0.14055 3 Singlet-A 4.6314 267.70 0.0032 0.000 76 78 -0.17750 76 79 0.26395 76 80 0.62394 4 Singlet-A 4.7008 263.75 0.0109 0.000 76 79 0.64167 76 80 -0.28113 5 Singlet-A 4.9848 248.72 0.0053 0.000 73 77 0.68398 73 78 0.13123 6 Singlet-A 5.1110 242.58 0.0113 0.000 72 78 0.30454 72 80 -0.20935 74 79 0.11956 75 78 -0.27137 75 79 0.49512 7 Singlet-A 5.2099 237.98 0.0026 0.000 73 78 0.41121 73 79 0.21673 73 80 0.48389 75 77 0.12351 8 Singlet-A 5.2438 236.44 0.1475 0.000 71 78 0.12930 71 80 0.17203 73 78 -0.10750 73 80 -0.11337 74 77 -0.34338 75 77 0.53826 9 Singlet-A 5.4430 227.78 0.2564 0.000 72 78 0.10227 72 79 -0.11204 74 77 -0.13733 75 77 -0.18080 75 78 0.52144 75 79 0.22883 76 81 0.26863 10 Singlet-A 5.4600 227.08 0.0446 0.000 75 78 -0.21949 75 79 -0.10186 76 81 0.60107 76 82 0.12714 76 85 -0.15473 PT40090.100S 2021-11-23T16:01:11.000 -101.55797 -19.15418 -14.35889 -14.31690 -10.24170 -10.22989 -10.22401 -10.20686 -10.20679 -10.19247 -10.19164 -10.19043 -10.18899 -10.18871 -10.18596 -10.18516 -10.18514 -10.18189 -10.17218 -10.15755 -9.47254 -7.23696 -7.22749 -7.22714 -1.07963 -0.94883 -0.89807 -0.87798 -0.84718 -0.82022 -0.79473 -0.76389 -0.76206 -0.74749 -0.70885 -0.67797 -0.63981 -0.63091 -0.62947 -0.62058 -0.58526 -0.56716 -0.53122 -0.52364 -0.50272 -0.49310 -0.48725 -0.47187 -0.46502 -0.45672 -0.45137 -0.44409 -0.43490 -0.42424 -0.41461 -0.40728 -0.40418 -0.40012 -0.39543 -0.38721 -0.38509 -0.38219 -0.37440 -0.36142 -0.35512 -0.35035 -0.34203 -0.33491 -0.32138 -0.30633 -0.29300 -0.27054 -0.26739 -0.26363 -0.24940 -0.22238 -0.03662 -0.03236 -0.02639 -0.02451 0.00226 0.00803 0.01077 0.01702 0.02312 0.02775 0.03299 0.03886 0.04310 0.04595 0.04955 0.05225 0.05624 0.05743 0.06701 0.06993 0.07098 0.07788 0.08100 0.08296 0.08706 0.09011 0.09356 0.09550 0.09780 0.10637 0.10934 0.11233 0.11563 0.12070 0.12155 0.12286 0.12756 0.13087 0.13348 0.13492 0.14194 0.14236 0.14519 0.14854 0.15123 0.15826 0.16119 0.16343 0.16756 0.17083 0.17263 0.17733 0.18079 0.18418 0.18691 0.18861 0.19192 0.19383 0.19655 0.20355 0.20560 0.20740 0.20905 0.21172 0.21284 0.21412 0.21795 0.22295 0.22506 0.22848 0.23288 0.23668 0.23815 0.23958 0.24051 0.24491 0.24687 0.25316 0.25418 0.25862 0.26121 0.26472 0.26841 0.26938 0.27454 0.28178 0.28412 0.28535 0.28991 0.29371 0.30045 0.30260 0.30318 0.30934 0.31370 0.31519 0.31699 0.32296 0.32452 0.33411 0.33659 0.34107 0.34589 0.34783 0.35300 0.36176 0.36589 0.37316 0.37498 0.38476 0.38931 0.39096 0.39619 0.39819 0.41626 0.42337 0.43406 0.43812 0.45366 0.45701 0.46032 0.47778 0.48698 0.49022 0.50144 0.50678 0.51730 0.51972 0.52875 0.53243 0.53808 0.54816 0.55151 0.55763 0.56668 0.57402 0.57651 0.58487 0.58752 0.59140 0.59716 0.60259 0.60560 0.61021 0.61994 0.62633 0.62984 0.63599 0.64476 0.65163 0.65404 0.66583 0.66793 0.67310 0.67841 0.68094 0.68456 0.69278 0.69786 0.70030 0.70269 0.71312 0.72075 0.72189 0.72402 0.73034 0.73936 0.74704 0.75014 0.75186 0.75572 0.76324 0.77144 0.77770 0.78784 0.79082 0.80339 0.80995 0.81433 0.82438 0.83826 0.84381 0.84721 0.85261 0.85773 0.86352 0.86583 0.87123 0.87608 0.88005 0.88712 0.90509 0.91675 0.92529 0.93280 0.93766 0.94123 0.94577 0.95770 0.96000 0.96850 0.97338 0.97822 0.99086 1.00354 1.01823 1.02208 1.03554 1.04692 1.04849 1.05671 1.06719 1.07423 1.08502 1.09343 1.10000 1.11109 1.11824 1.12562 1.14025 1.15706 1.16611 1.18786 1.19780 1.21668 1.22035 1.23559 1.24446 1.26319 1.27552 1.29319 1.31378 1.31742 1.32540 1.33451 1.35662 1.37788 1.40095 1.41022 1.41806 1.44714 1.45269 1.47237 1.48493 1.49788 1.50163 1.50734 1.52266 1.52907 1.53493 1.54365 1.55007 1.55685 1.56130 1.56739 1.57695 1.57977 1.58911 1.59970 1.60851 1.61003 1.61898 1.62566 1.64159 1.65144 1.65653 1.66343 1.67529 1.67963 1.69742 1.70567 1.71484 1.72397 1.73039 1.74779 1.75513 1.75729 1.77428 1.78084 1.79111 1.80525 1.81165 1.81540 1.82282 1.82453 1.83648 1.85455 1.85999 1.86237 1.88396 1.89507 1.90083 1.90893 1.92364 1.93200 1.93560 1.95300 1.95559 1.97155 1.97271 1.98027 1.98740 1.99366 2.00520 2.01809 2.01903 2.04017 2.06225 2.06409 2.06673 2.07921 2.08406 2.09690 2.11590 2.12588 2.14974 2.16173 2.18147 2.19025 2.19585 2.21350 2.22411 2.24689 2.26572 2.26640 2.27647 2.30213 2.31778 2.32828 2.34765 2.36052 2.38108 2.39762 2.40622 2.41058 2.42241 2.42384 2.42761 2.43513 2.44467 2.44813 2.48125 2.49152 2.51494 2.53158 2.54404 2.55777 2.56796 2.57342 2.58018 2.60665 2.62498 2.62733 2.63765 2.64942 2.66821 2.67152 2.67193 2.67860 2.70394 2.71235 2.71998 2.72590 2.73785 2.74269 2.74755 2.75751 2.77010 2.77233 2.78082 2.78887 2.80210 2.80920 2.81984 2.83113 2.84555 2.85778 2.86421 2.88601 2.89011 2.89154 2.90632 2.91726 2.92301 2.93547 2.93908 2.94603 2.96681 2.98140 2.99661 3.00007 3.02732 3.04493 3.05619 3.07465 3.09391 3.10382 3.12643 3.15306 3.20933 3.23004 3.25260 3.27434 3.27907 3.31381 3.34252 3.36842 3.38356 3.43060 3.44497 3.48048 3.50286 3.50387 3.52838 3.61397 3.62254 3.65448 3.66769 3.69170 3.76007 3.77161 3.78839 3.81369 3.82733 3.84809 3.85588 3.86096 3.95301 3.99075 4.03095 4.08393 4.10592 4.14499 4.17018 4.17535 4.23099 4.29190 4.38155 4.42453 4.45598 4.52071 4.56728 4.84219 4.88165 5.20273 5.23978 5.47885 5.65688 9.77317 23.55000 23.69427 23.81871 23.87325 23.91213 23.93052 23.95188 23.95954 23.97445 24.00961 24.02355 24.05445 24.07715 24.09554 24.14121 24.17464 25.82628 26.12020 26.59420 35.53019 35.66500 49.97197 215.76420 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 0.355204 0.033654 -0.143958 -0.164589 0.494706 -1.049111 -0.697945 0.742054 -0.521079 1.184691 -0.281869 -0.331281 -0.430524 -0.146475 -0.648593 -0.352483 -0.699601 -0.987363 -0.236353 0.934451 0.183122 0.196604 0.164816 0.176923 0.166168 0.184438 0.171098 0.173685 0.167379 0.173503 0.168051 0.157141 0.177903 0.164334 0.178732 0.178145 0.164422 -0.00000 -2.2406 2.1298 3.4835 4.6574 -141.8749 -122.8508 -127.0683 -15.3199 -13.9332 4.5150 -11.2769 7.7472 3.5297 -15.3199 -13.9332 4.5150 -131.3157 22.9569 4.3357 36.2562 48.5116 52.5869 -6.0109 9.0698 -1.8554 26.4985 -10555.0510 -1058.9160 -777.8475 -177.6905 -425.5766 -117.1582 -2.3057 -8.2394 0.6859 -1918.9242 -1831.3529 -295.7434 -2.0960 -24.5505 -46.8828 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-11-23T00:00:00.000 0 Electronic spectrum pyrisoxazole_RR CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.09459 RMSD=7.351e-09 PG=C01 [X(C16H17Cl1N2O1)] 0 -6.2285882119 -0.8462380793 0.1070602282 0 -0.0024553308 1.6001836462 0.1563597837 0 1.4506617716 1.5301778271 0.0837152167 0 4.7726411514 -0.4899891501 1.581124031 0 1.6965284757 0.1799926632 -0.5325400877 0 0.6250700325 -0.6732022161 0.2147467407 0 -0.3392769795 0.3746358293 0.8287162252 0 3.1228554985 -0.2279352281 -0.1743955395 0 1.4183527938 0.1470629965 -2.0416149425 0 -1.8081950421 0.0961695067 0.6445739192 0 1.8794730989 2.6894325663 -0.6825370272 0 4.050985515 -0.6878790527 -1.1076068157 0 3.5503851961 -0.153433593 1.1597259697 0 -2.6034443674 -0.2293531513 1.7446342026 0 -2.394116714 0.1316289395 -0.6260174878 0 5.3312327606 -1.0444273127 -0.6840158407 0 -3.9576979227 -0.5263621722 1.5908355885 0 -3.7457541308 -0.1500333698 -0.798176379 0 5.6479149129 -0.9283679974 0.6629627092 0 -4.5110286131 -0.4802909836 0.3174566499 0 0.1109558684 -1.3300402639 -0.4866607337 0 1.0594339139 -1.292065436 0.9987258658 0 -0.1189555128 0.4925738469 1.8945625054 0 1.4661503873 -0.8786662558 -2.4140687392 0 2.1292305269 0.7504037661 -2.6094952528 0 0.4137047651 0.5263672186 -2.2359922188 0 2.954685643 2.6001789416 -0.8514827561 0 1.6952847493 3.5865350037 -0.0885559413 0 1.3670316217 2.7896390691 -1.6469945327 0 3.7952734254 -0.7740317138 -2.155855353 0 2.8644318939 0.2000953455 1.9216503148 0 -2.1672859056 -0.2524457555 2.7375795189 0 -1.7923877046 0.3849292836 -1.4906615158 0 6.0701425199 -1.4047057046 -1.3903013864 0 -4.5677139061 -0.7802607983 2.4487101098 0 -4.1957824379 -0.1157145508 -1.7826366921 0 6.6358155614 -1.1961514708 1.0254027285 Gaussian 16 23-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:-6.2286,-.8462,.1071;-.0025,1.6002,.1564;1.4507,1.5302,.0837;4.7726,-.49,1.5811;1.6965,.18,-.5325;.6251,-.6732,.2147;-.3393,.3746,.8287;3.1229,-.2279,-.1744;1.4184,.1471,-2.0416;-1.8082,.0962,.6446;1.8795,2.6894,-.6825;4.051,-.6879,-1.1076;3.5504,-.1534,1.1597;-2.6034,-.2294,1.7446;-2.3941,.1316,-.626;5.3312,-1.0444,-.684;-3.9577,-.5264,1.5908;-3.7458,-.15,-.7982;5.6479,-.9284,.663;-4.511,-.4803,.3175;.111,-1.33,-.4867;1.0594,-1.2921,.9987;-.119,.4926,1.8946;1.4662,-.8787,-2.4141;2.1292,.7504,-2.6095;.4137,.5264,-2.236;2.9547,2.6002,-.8515;1.6953,3.5865,-.0886;1.367,2.7896,-1.647;3.7953,-.774,-2.1559;2.8644,.2001,1.9217;-2.1673,-.2524,2.7376;-1.7924,.3849,-1.4907;6.0701,-1.4047,-1.3903;-4.5677,-.7803,2.4487;-4.1958,-.1157,-1.7826;6.6358,-1.1962,1.0254; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RR/octanol/CONF1 #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_RR CONF12 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 1594.1896219709 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 -0.0398790042 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.689704 0.000000 8.038581 1.456615 0.000000 11.105261 5.403732 4.166396 0.000000 8.016839 2.319067 1.504401 3.791955 0.000000 6.856688 2.359127 2.356619 4.370686 1.560257 0.000000 6.057665 1.437873 2.257030 5.238836 2.456707 1.550770 0.000000 9.376087 3.635792 2.440044 2.423286 1.526133 2.566832 3.654543 0.000000 8.004946 2.993551 2.535957 4.978084 1.534853 2.528498 3.373404 2.555868 0.000000 4.551585 2.400231 3.604315 6.672939 3.698069 2.587946 1.506377 5.009093 4.198668 0.000000 8.880602 2.330636 1.454267 4.858323 2.520567 3.699454 3.544718 3.211735 2.919481 4.699482 0.000000 10.352301 4.823197 3.619490 2.790918 2.574368 3.672292 4.914539 1.394223 2.915520 6.165620 4.037621 0.000000 9.859838 4.087125 2.898480 1.335947 2.532138 3.117790 3.939276 1.402930 3.858036 5.389069 3.777270 2.382652 0.000000 4.025402 3.554570 4.721269 7.382500 4.882914 3.600120 2.515981 6.039304 5.536445 1.395894 5.874268 7.254444 6.182030 0.000000 4.024525 2.913556 4.152346 7.524646 4.091999 3.235757 2.529361 5.547092 4.066827 1.399630 4.980876 6.514819 6.213473 2.407097 0.000000 11.588552 6.012356 4.719834 2.397975 3.838388 4.805575 6.037945 2.409004 4.309681 7.351023 5.084915 1.394844 2.713793 8.337973 7.814570 0.000000 2.731456 4.714219 5.979224 8.730420 6.080949 4.787165 3.805994 7.303378 6.523045 2.429675 7.041458 8.452614 7.529691 1.394945 2.791447 9.577451 0.000000 2.732877 4.241071 5.532050 8.850972 5.458747 4.517059 3.811318 6.897316 5.320001 2.428226 6.302311 7.821392 7.554273 2.788736 1.391365 9.121659 2.427740 0.000000 11.889790 6.211031 4.898664 1.342125 4.274476 5.049255 6.129581 2.750945 5.134247 7.526194 5.394442 2.396442 2.290617 8.351261 8.213363 1.388563 9.658693 9.538435 0.000000 1.768670 4.968054 6.295901 9.369284 6.300177 5.140746 4.289032 7.653874 6.412204 2.782916 7.203169 8.682280 8.111883 2.395555 2.397062 9.909153 1.389169 1.392606 10.174688 0.000000 6.385639 3.002091 3.209515 5.168436 2.190056 1.089827 2.199738 3.222372 2.511773 2.645167 4.395700 4.040022 3.990572 3.682140 2.903668 5.231808 4.638516 4.045203 5.669294 4.767748 0.000000 7.355889 3.194103 2.992551 3.843231 2.217571 1.089168 2.182473 2.601210 3.382837 3.205607 4.399027 3.708242 2.743582 3.886182 4.073538 4.597957 5.109648 5.255752 4.615102 5.670375 1.762789 0.000000 6.505013 2.064393 2.611415 4.999139 3.047050 2.175865 1.094751 3.912679 4.239833 2.138490 3.932092 5.272087 3.797548 2.591591 3.414669 6.222218 3.983268 4.562615 6.065699 4.766973 3.007492 2.318634 0.000000 8.097292 3.861166 3.470114 5.200530 2.171171 2.767725 3.917396 2.860814 1.092304 4.585514 3.987526 2.902519 4.200239 5.854743 4.372583 4.237856 6.751408 5.505085 5.192085 6.583814 2.398998 3.461717 4.791363 0.000000 8.932081 3.593907 2.884768 5.107591 2.196894 3.502213 4.249239 2.806091 1.091721 5.149787 2.745065 2.831513 4.128393 6.505119 4.977724 4.145082 7.504906 6.213462 5.090029 7.360346 3.592785 4.281986 5.040571 1.769671 0.000000 7.175932 2.655112 2.732025 5.882490 2.160408 2.736743 3.159500 3.486926 1.091317 3.663273 3.039828 3.997181 4.672451 5.051702 3.260629 5.390557 5.904406 4.452632 6.157690 5.637948 2.568670 3.766572 4.164895 1.764503 1.769951 0.000000 9.855410 3.280308 2.069199 4.332629 2.746268 4.156799 4.315820 2.912895 3.129618 5.585095 1.092058 3.475457 3.461532 6.755656 5.895274 4.354214 7.970020 7.243093 4.690168 8.160429 4.864824 4.707953 4.629258 4.093871 2.682098 3.560077 0.000000 9.081603 2.624480 2.078009 5.373640 3.435354 4.402580 3.911154 4.073759 3.964984 4.999450 1.091573 4.985821 4.357404 6.033296 5.380376 5.917812 7.189749 6.638555 6.047513 7.431167 5.180859 5.038574 4.098393 5.039696 3.819304 3.952032 1.772300 0.000000 8.601730 2.557809 2.142100 5.724936 2.856717 4.000982 3.856536 3.789092 2.672371 4.752697 1.096730 4.425797 4.615884 6.031761 4.717377 5.598418 7.059189 5.958418 6.122535 7.007361 4.460477 4.873886 4.475186 3.748959 2.380302 2.525500 1.785883 1.780877 0.000000 10.276371 5.040435 3.977721 3.873105 2.819582 3.959812 5.227008 2.162533 2.551709 6.324438 4.223333 1.082421 3.382040 7.513593 6.439656 2.144434 8.614383 7.687637 3.376660 8.671690 4.082836 4.207679 5.773332 2.345727 2.303344 3.623874 3.713930 5.262910 4.342240 0.000000 9.331161 3.646305 2.673176 2.057532 2.717987 2.948035 3.389501 2.154855 4.219174 4.845118 3.734801 3.372359 1.084455 5.487571 5.843598 3.797820 6.868670 7.156438 3.256609 7.578508 3.965212 2.517211 2.997812 4.681600 4.623272 4.837200 3.668626 4.108018 4.656519 4.294350 0.000000 4.875079 3.844662 4.828073 7.039631 5.080329 3.786684 2.716359 6.038692 5.988081 2.152011 6.060372 7.324067 5.932216 1.084762 3.393044 8.280237 2.143741 3.873451 8.114078 3.376690 4.092349 3.810005 2.336962 6.335100 6.932313 5.657250 6.874113 6.135492 6.400794 7.731098 5.117491 0.000000 4.873229 2.719077 3.782542 7.300750 3.623884 3.142000 2.736996 5.125210 3.266341 2.154730 4.409803 5.953374 5.988289 3.391503 1.083443 7.310247 3.874874 2.140411 7.856268 3.377707 2.751700 4.140320 3.777791 3.614889 4.094441 2.332888 5.277365 4.937615 3.973537 5.745227 5.776158 4.292414 0.000000 12.402127 6.949674 5.667969 3.368915 4.730277 5.723643 7.012186 3.398487 4.946852 8.274149 5.901238 2.161192 3.797038 9.297332 8.636442 1.083802 10.498393 9.913458 2.149667 10.757888 6.027773 5.552237 7.259128 4.745689 4.654215 6.036516 5.102499 6.763609 6.306954 2.481703 4.880675 9.285598 8.064257 0.000000 2.871616 5.635865 6.866744 9.385052 7.003618 5.653942 4.673098 8.144360 7.540288 3.411449 7.963021 9.324050 8.243660 2.158142 3.874276 10.386188 1.082835 3.408090 10.371591 2.153006 5.550550 5.833454 4.660326 7.750085 8.530969 6.961914 8.882857 8.045606 8.046129 9.546812 7.515030 2.474690 4.957696 11.326603 0.000000 2.870003 4.928286 6.170459 9.585801 6.030714 5.247947 4.683187 7.494097 5.626245 3.411278 6.781430 8.294107 8.286256 3.871704 2.155214 9.635014 3.406704 1.082989 10.175448 2.154690 4.658555 6.061112 5.523796 5.747894 6.437363 4.676021 7.705344 7.161092 6.277291 8.026808 7.979230 4.956395 2.472286 10.353967 4.299331 0.000000 12.901887 7.255437 5.933419 2.068553 5.358873 6.087668 7.152480 3.836385 6.199415 8.550815 6.374764 3.389604 3.259629 9.317506 9.275229 2.155706 10.629716 10.592299 1.085826 11.192220 6.699109 5.577270 7.016706 6.217411 6.108262 7.233148 5.611198 6.965905 7.126592 4.285705 4.120206 9.017579 8.936722 2.489801 11.301232 11.241706 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:6.27,-.2078,.6457;-.0258,.8866,-1.3336;-1.4776,.8292,-1.23;-4.6704,-1.742,-.486;-1.7034,.5104,.2228;-.5761,-.5414,.4618;.377,-.3636,-.7485;-3.1005,-.0921,.342;-1.484,1.7173,1.1454;1.8458,-.3059,-.4193;-1.9738,2.1108,-1.7057;-4.0492,.3372,1.2691;-3.4773,-1.1414,-.5096;2.694,-1.3422,-.8135;2.3798,.7656,.3057;-5.2994,-.28,1.3077;4.0501,-1.3257,-.487;3.7321,.8057,.6308;-5.5664,-1.3093,.4147;4.551,-.2473,.2312;-.0689,-.3416,1.4055;-.9589,-1.5606,.4948;.1951,-1.161,-1.4762;-1.5129,1.4053,2.1918;-2.2359,2.4952,.9997;-.5006,2.1498,.953;-3.0514,2.1387,-1.5305;-1.7957,2.1755,-2.7807;-1.5033,2.9711,-1.2145;-3.8322,1.1411,1.9607;-2.7738,-1.5086,-1.2487;2.2982,-2.1757,-1.3838;1.7365,1.5798,.6176;-6.0534,.0358,2.0193;4.7013,-2.1344,-.7944;4.1416,1.6399,1.187;-6.53,-1.8098,.4174; 0.9215154 0.1202914 0.1178275 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= 1.03D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 7.97D-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= 1043 1034 1034 1037 1043 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1265.09926125583 -1265.15282288885 -0.053561633019 -1265.15279630681 0.000026582039 -1265.15309510150 -0.000298794687 -1265.15312074734 -0.000025645849 -1265.15312456000 -0.000003812654 -1265.15312481346 -0.000000253464 -1265.15312483145 -0.000000017990 -1265.15312483263 -0.000000001177 -1265.15312483288 -0.000000000255 -1265.15312483276 0.000000000124 -1265.15312483271 0.000000000051 -1265.15312483 12 1.260186879382e+03 -6.153544253787e+03 2.034056927365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603750639 LenY= 6602623857 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. PT40340.500S 2021-11-23T16:43:24.000 -101.55603 -19.15382 -14.35840 -14.31572 -10.23973 -10.22798 -10.22224 -10.20497 -10.20489 -10.19067 -10.19019 -10.18868 -10.18731 -10.18704 -10.18448 -10.18364 -10.18337 -10.18007 -10.17053 -10.15596 -9.47073 -7.23443 -7.22605 -7.22570 -1.07599 -0.94594 -0.89533 -0.87557 -0.84490 -0.81808 -0.79270 -0.76210 -0.76008 -0.74563 -0.70756 -0.67635 -0.63791 -0.62929 -0.62779 -0.61899 -0.58354 -0.56551 -0.52968 -0.52202 -0.50110 -0.49117 -0.48572 -0.47039 -0.46360 -0.45564 -0.45003 -0.44268 -0.43337 -0.42290 -0.41343 -0.40598 -0.40330 -0.39919 -0.39450 -0.38644 -0.38423 -0.38112 -0.37286 -0.36007 -0.35396 -0.34906 -0.34099 -0.33422 -0.32055 -0.30576 -0.29233 -0.27020 -0.26684 -0.26283 -0.24872 -0.22209 -0.03640 -0.03264 -0.02688 -0.02448 0.00045 0.00647 0.00958 0.01587 0.02223 0.02626 0.03157 0.03755 0.04199 0.04426 0.04841 0.05080 0.05446 0.05571 0.06547 0.06860 0.06941 0.07680 0.07975 0.08206 0.08578 0.08871 0.09396 0.09441 0.09699 0.10466 0.10848 0.11170 0.11332 0.11917 0.12005 0.12134 0.12554 0.12901 0.13221 0.13308 0.13836 0.14106 0.14314 0.14667 0.14860 0.15538 0.15881 0.15979 0.16388 0.16762 0.16880 0.17280 0.17649 0.17896 0.18292 0.18356 0.18691 0.18890 0.19280 0.19931 0.19938 0.20007 0.20144 0.20506 0.20616 0.20901 0.21074 0.21627 0.21770 0.22331 0.22578 0.23004 0.23093 0.23372 0.23613 0.23698 0.24130 0.24556 0.24717 0.25161 0.25438 0.25552 0.26137 0.26316 0.26658 0.27058 0.27263 0.27552 0.27685 0.28326 0.28521 0.28814 0.29083 0.29256 0.30208 0.30537 0.30738 0.31106 0.31229 0.31733 0.31896 0.32375 0.32547 0.33305 0.33402 0.34028 0.34392 0.34845 0.35068 0.35471 0.35955 0.36587 0.37046 0.37444 0.37601 0.37809 0.38417 0.38934 0.39267 0.39800 0.39875 0.40275 0.41232 0.41398 0.42351 0.42585 0.43007 0.43375 0.43419 0.43918 0.44239 0.44489 0.45116 0.45277 0.45656 0.46399 0.46769 0.47209 0.47874 0.48047 0.48251 0.48951 0.49877 0.50062 0.50643 0.50968 0.51603 0.52240 0.52707 0.53153 0.53548 0.54165 0.54347 0.54478 0.55212 0.55537 0.55681 0.55880 0.56084 0.56326 0.56483 0.57190 0.57952 0.58213 0.58469 0.58621 0.59113 0.59434 0.59573 0.59762 0.60027 0.60498 0.60862 0.61034 0.61519 0.61890 0.62195 0.62486 0.63011 0.63077 0.63931 0.64159 0.64454 0.64903 0.65229 0.65550 0.66647 0.66811 0.67007 0.68113 0.68468 0.68836 0.69094 0.69412 0.69880 0.70336 0.71098 0.71783 0.72012 0.72730 0.73074 0.73614 0.74052 0.74610 0.74954 0.75412 0.75578 0.76769 0.77402 0.78318 0.78431 0.79278 0.79852 0.80317 0.80883 0.81723 0.81938 0.82556 0.82819 0.83609 0.84481 0.84846 0.85265 0.85514 0.85898 0.86120 0.87053 0.87572 0.88893 0.89456 0.90330 0.90494 0.90943 0.91874 0.92406 0.92675 0.93269 0.94856 0.95322 0.95674 0.96068 0.96460 0.98020 0.98257 0.98974 0.99727 1.00567 1.02509 1.03034 1.03375 1.03799 1.04582 1.04915 1.05194 1.06799 1.07545 1.08419 1.09050 1.09531 1.09947 1.10324 1.10944 1.11024 1.11428 1.11847 1.12537 1.13286 1.14304 1.14424 1.14716 1.15421 1.15597 1.15881 1.16758 1.16938 1.17109 1.17721 1.18338 1.18377 1.19160 1.19588 1.19827 1.20183 1.20454 1.20907 1.21126 1.21685 1.22495 1.22731 1.23482 1.23727 1.24539 1.24888 1.25216 1.25519 1.25726 1.26640 1.27612 1.27626 1.28034 1.28539 1.28724 1.29344 1.30139 1.30292 1.30647 1.31364 1.31898 1.32884 1.33375 1.33835 1.34344 1.34448 1.35068 1.35538 1.36152 1.36950 1.37496 1.38142 1.38656 1.39066 1.39539 1.39901 1.40765 1.41131 1.41475 1.42325 1.42906 1.43228 1.44022 1.44172 1.44657 1.45233 1.45948 1.46239 1.47324 1.48187 1.48942 1.49416 1.49618 1.50799 1.51322 1.52137 1.52447 1.53147 1.53883 1.54329 1.54874 1.55641 1.56376 1.57808 1.58138 1.59187 1.60534 1.61051 1.61118 1.61752 1.62802 1.63695 1.64374 1.64667 1.64846 1.65929 1.66179 1.67417 1.68124 1.69230 1.69862 1.70410 1.71547 1.72329 1.72972 1.73974 1.75240 1.75417 1.76665 1.78292 1.79292 1.79819 1.81279 1.82156 1.82938 1.84491 1.85496 1.86689 1.87718 1.89563 1.90527 1.90576 1.91687 1.92843 1.93464 1.94926 1.95529 1.95622 1.97139 1.98159 1.98903 1.99575 1.99716 2.00501 2.01286 2.01964 2.03234 2.03672 2.04494 2.05101 2.06260 2.08173 2.08291 2.08913 2.10154 2.10851 2.11404 2.12366 2.13971 2.15314 2.16125 2.17266 2.18310 2.19052 2.19141 2.20372 2.20451 2.22155 2.22567 2.24125 2.24457 2.25542 2.26054 2.26674 2.27329 2.28405 2.28813 2.30285 2.32002 2.34128 2.35081 2.36735 2.36834 2.39320 2.40366 2.41380 2.42247 2.42952 2.44147 2.45097 2.46572 2.48097 2.48796 2.50455 2.53223 2.53989 2.54186 2.54979 2.56436 2.58334 2.59332 2.60580 2.61180 2.61896 2.64631 2.66187 2.67377 2.68293 2.69032 2.70437 2.71331 2.72847 2.73739 2.74082 2.78288 2.78947 2.79719 2.80300 2.80790 2.80989 2.82005 2.82277 2.82913 2.83921 2.84754 2.85693 2.86687 2.87092 2.87657 2.88031 2.89138 2.89603 2.89708 2.90822 2.91805 2.91970 2.92717 2.92860 2.93945 2.94698 2.95804 2.96420 2.96844 2.97931 2.98164 2.99119 2.99750 3.00494 3.02345 3.02464 3.03672 3.04941 3.05851 3.06829 3.08091 3.10126 3.10579 3.11205 3.12268 3.13439 3.14149 3.15207 3.16066 3.16803 3.17228 3.17647 3.18637 3.19719 3.20849 3.21934 3.22305 3.23452 3.24058 3.25133 3.25507 3.27084 3.27170 3.27816 3.28341 3.29458 3.30257 3.31585 3.32386 3.33579 3.33771 3.34145 3.34506 3.36062 3.36981 3.37520 3.38460 3.38921 3.39524 3.40498 3.41324 3.41853 3.42718 3.43608 3.45140 3.45717 3.46072 3.48088 3.48447 3.50239 3.51567 3.52829 3.53225 3.54421 3.55299 3.56061 3.56787 3.59160 3.59381 3.60633 3.61383 3.62600 3.63363 3.63536 3.65081 3.66083 3.66446 3.67348 3.69245 3.70478 3.71590 3.72973 3.74053 3.74470 3.75752 3.76487 3.76667 3.78803 3.79507 3.80644 3.82123 3.83427 3.84363 3.86046 3.86721 3.87609 3.89250 3.90173 3.92102 3.93381 3.95525 3.97092 3.98447 4.00171 4.00840 4.02243 4.04043 4.04942 4.06245 4.07314 4.08081 4.09790 4.10735 4.12131 4.12781 4.14264 4.17023 4.18890 4.19464 4.21088 4.21353 4.23423 4.23867 4.24248 4.25254 4.25768 4.27121 4.28774 4.28921 4.29238 4.29839 4.30886 4.32008 4.32602 4.33597 4.34454 4.35161 4.36310 4.37418 4.38035 4.38437 4.39236 4.39682 4.40551 4.41310 4.42587 4.44787 4.44891 4.46668 4.47150 4.47532 4.48100 4.48744 4.49942 4.51334 4.52409 4.52971 4.54654 4.55379 4.56137 4.57472 4.57918 4.59804 4.60471 4.61031 4.62878 4.64055 4.66317 4.66535 4.68526 4.69998 4.70506 4.72237 4.74409 4.75280 4.76480 4.77078 4.78486 4.81336 4.82155 4.83891 4.86031 4.87045 4.88677 4.89298 4.91293 4.93203 4.95340 4.97559 4.98049 4.99752 5.01156 5.05876 5.08784 5.11898 5.14114 5.15512 5.18269 5.19906 5.21060 5.26373 5.27413 5.32177 5.36917 5.42473 5.44532 5.45193 5.47378 5.52405 5.56680 5.61979 5.64700 5.66377 5.68845 5.71462 5.76654 5.77361 5.79936 5.82249 5.83545 5.84005 5.85640 5.87193 5.88002 5.88854 5.90778 5.92550 5.93788 5.94982 5.95941 6.00757 6.03495 6.06355 6.07935 6.14782 6.19524 6.20984 6.52727 6.59467 6.76431 6.89068 7.08287 7.08445 7.11286 7.13092 7.14004 7.16352 7.18099 7.19186 7.22886 7.26442 7.26782 7.27670 7.30379 7.30994 7.31493 7.32339 7.34004 7.35235 7.35526 7.38443 7.38964 7.39820 7.41555 7.41839 7.43264 7.43501 7.45308 7.46648 7.47833 7.48305 7.50903 7.54672 7.57410 7.58224 7.60549 7.62455 7.62705 7.64338 7.67204 7.69582 7.76642 7.78205 7.80672 7.81943 7.84180 7.86324 7.86499 7.87448 7.88529 7.89774 7.93345 7.94910 7.96424 7.97172 7.98374 8.01734 8.07268 8.08742 8.09648 8.11302 8.13617 8.15318 8.17800 8.21808 8.26674 8.28257 8.30625 8.36907 8.40659 8.41157 8.42094 8.45053 8.48124 8.51217 8.56537 8.75848 8.79506 8.91230 8.98380 9.37851 10.02136 10.39471 10.49813 10.50847 10.61085 10.70298 10.74326 11.14796 11.19514 11.28226 11.46670 14.49709 14.54807 14.56429 14.88278 15.13313 23.99904 24.28678 24.39690 24.42112 24.45334 24.50205 24.53427 24.89912 24.95809 24.96872 25.20261 25.36862 25.40375 25.40395 25.67295 25.78790 26.03015 27.07640 28.10603 36.01128 36.31062 50.34024 216.03158 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 -0.353951 -0.634940 -0.407497 -1.067798 0.126207 -0.558626 0.693060 0.928652 -0.581583 0.656136 -0.156665 0.070108 -0.089420 -0.345250 -0.038216 -0.304578 -0.663348 -1.202436 0.031720 1.164114 0.144778 0.152207 0.112541 0.183240 0.168515 0.177097 0.162766 0.149825 0.155601 0.163539 0.183428 0.157217 0.183991 0.151169 0.163680 0.163307 0.161409 -0.00000 -2.1984 2.1132 3.3309 4.5159 -142.0989 -122.7087 -126.6722 -14.9345 -13.6693 4.3478 -11.6056 7.7846 3.8211 -14.9345 -13.6693 4.3478 -129.8690 22.4698 3.7405 35.8206 47.7290 50.2223 -5.4649 8.7901 -1.8365 25.6268 -10567.0863 -1058.7642 -776.5937 -173.3771 -417.4187 -113.8832 -2.5667 -7.1310 0.4533 -1914.5079 -1828.2670 -296.1860 -1.9194 -23.7936 -45.3492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-11-23T00:00:00.000 0 Single Point pyrisoxazole_RRCONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1265.1531248 RMSD=4.399e-09 Dipole=0.8250524,-0.5323422,-1.4807341 Quadrupole=-9.6667402,0.6777991,8.9889411,-1.9237804,-14.2555754,-0.8671315 PG=C01 [X(C16H17Cl1N2O1)] 0 -6.2285882119 -0.8462380793 0.1070602282 0 -0.0024553308 1.6001836462 0.1563597837 0 1.4506617716 1.5301778271 0.0837152167 0 4.7726411514 -0.4899891501 1.581124031 0 1.6965284757 0.1799926632 -0.5325400877 0 0.6250700325 -0.6732022161 0.2147467407 0 -0.3392769795 0.3746358293 0.8287162252 0 3.1228554985 -0.2279352281 -0.1743955395 0 1.4183527938 0.1470629965 -2.0416149425 0 -1.8081950421 0.0961695067 0.6445739192 0 1.8794730989 2.6894325663 -0.6825370272 0 4.050985515 -0.6878790527 -1.1076068157 0 3.5503851961 -0.153433593 1.1597259697 0 -2.6034443674 -0.2293531513 1.7446342026 0 -2.394116714 0.1316289395 -0.6260174878 0 5.3312327606 -1.0444273127 -0.6840158407 0 -3.9576979227 -0.5263621722 1.5908355885 0 -3.7457541308 -0.1500333698 -0.798176379 0 5.6479149129 -0.9283679974 0.6629627092 0 -4.5110286131 -0.4802909836 0.3174566499 0 0.1109558684 -1.3300402639 -0.4866607337 0 1.0594339139 -1.292065436 0.9987258658 0 -0.1189555128 0.4925738469 1.8945625054 0 1.4661503873 -0.8786662558 -2.4140687392 0 2.1292305269 0.7504037661 -2.6094952528 0 0.4137047651 0.5263672186 -2.2359922188 0 2.954685643 2.6001789416 -0.8514827561 0 1.6952847493 3.5865350037 -0.0885559413 0 1.3670316217 2.7896390691 -1.6469945327 0 3.7952734254 -0.7740317138 -2.155855353 0 2.8644318939 0.2000953455 1.9216503148 0 -2.1672859056 -0.2524457555 2.7375795189 0 -1.7923877046 0.3849292836 -1.4906615158 0 6.0701425199 -1.4047057046 -1.3903013864 0 -4.5677139061 -0.7802607983 2.4487101098 0 -4.1957824379 -0.1157145508 -1.7826366921 0 6.6358155614 -1.1961514708 1.0254027285