Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Clofentezine CONF1 octanol EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 77 77 504 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C14H8Cl2N4)] C1[X(C14H8Cl2N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 295.0825999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6256,2.1393,.3404;2.628,2.1378,.3258;-.6494,-1.579,.7051;.6463,-1.579,.7059;-.6472,.2126,-.8016;.6453,.2107,-.8033;-2.741,-.5771,.1047;2.7387,-.5801,.1028;-1.276,-.6317,.0152;1.2736,-.6332,.0143;-3.447,.6221,.2143;3.4465,.6186,.2057;-3.4615,-1.7716,.0954;3.4576,-1.7758,.0998;-4.8309,.6288,.289;4.8305,.6236,.2793;-4.8432,-1.7718,.1636;4.8393,-1.7776,.1675;-5.5274,-.5686,.2554;5.5253,-.5749,.252;-2.9272,-2.7095,.0182;2.922,-2.7133,.0277;-5.3621,1.5664,.3806;5.3632,1.561,.3654;-5.3833,-2.7086,.1437;5.3779,-2.7153,.1525;-6.6079,-.5552,.3095;6.6059,-.5627,.3053; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460949/Gau-1274653.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460949/" chk=opt-b3lyp-pople.chk #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 Clofentezine CONF1 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7298 1.7298 1.2957 1.3289 1.329 1.2925 1.3324 1.3325 1.4688 1.3959 1.3951 1.4687 1.396 1.3951 1.3859 1.386 1.3834 1.0821 1.3834 1.0821 1.3856 1.0816 1.3856 1.0816 1.3871 1.0815 1.3871 1.0815 1.082 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 118.152 118.1436 118.1464 118.1464 122.7641 118.8761 118.3558 122.7732 118.8762 118.3464 123.1924 117.7195 118.9808 123.1918 117.7239 118.9769 121.2692 117.7745 120.888 121.2893 117.7528 120.8876 121.0374 119.1822 119.7739 121.0453 119.1805 119.7675 119.7655 119.9432 120.2898 119.7716 119.9428 120.284 119.7214 119.8607 120.4178 119.7201 119.8579 120.4219 120.2164 119.342 120.4397 120.2131 119.3435 120.4415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 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 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 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 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 28 -0.1458 8.4569 -175.3539 -8.3103 175.5009 -0.1569 -8.2986 175.5579 8.4684 -175.3881 138.6039 -45.0414 -40.6592 135.6955 -3.4258 179.6474 175.8409 -1.0858 -179.3293 -0.2609 1.3749 -179.5567 -138.8309 44.8146 40.4154 -135.9391 3.485 -179.6313 -175.765 1.1186 179.3374 0.2882 -1.3827 179.5681 -177.003 2.5419 0.0282 179.5732 176.9325 -2.5971 -0.0583 -179.588 -0.6016 179.3052 -179.6646 0.2423 0.582 -179.3103 179.6256 -0.2666 0.7747 -179.7146 -178.7687 0.742 -0.7729 179.7215 178.7551 -0.7506 -0.4917 -179.997 179.6019 0.0967 0.5145 -179.9853 -179.5938 -0.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 524 A 504 A 818 524 1640.8939067303 28 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= 504 RedAO= T EigKep= 1.23D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.32D-07 NBFU= 501 Berny optimization. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.01208 0.01312 0.01853 0.01875 0.02095 0.02173 0.02197 0.02231 0.02232 0.02256 0.02266 0.02268 0.02272 0.02276 0.02277 0.02278 0.02279 0.02287 0.02290 0.02340 0.02636 0.02662 0.02759 0.03569 0.15882 0.15968 0.15998 0.15999 0.16000 0.16000 0.16001 0.16028 0.19606 0.21999 0.22004 0.22515 0.23545 0.24479 0.24584 0.24933 0.24955 0.24980 0.24989 0.25052 0.26152 0.27583 0.29463 0.32208 0.32530 0.35739 0.35749 0.35752 0.35779 0.35805 0.35808 0.35814 0.35868 0.35903 0.37485 0.42971 0.43304 0.43373 0.45118 0.46854 0.47293 0.47451 0.47950 0.47992 0.48316 0.48877 0.52012 0.53088 0.54524 0.59331 0.60101 0.63838 0.69562 -3.50036390e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.33223 3.33223 2.48266 2.53726 2.53726 2.47639 2.54229 2.54229 2.79030 2.65203 2.65136 2.79030 2.65204 2.65135 2.62896 2.62896 2.62516 2.04699 2.62517 2.04699 2.63136 2.04602 2.63136 2.04602 2.63376 2.04746 2.63376 2.04746 2.04840 2.04840 2.06120 2.06120 2.06154 2.06154 2.15394 2.06811 2.06114 2.15394 2.06811 2.06114 2.15277 2.05313 2.07473 2.15277 2.05312 2.07473 2.11909 2.04888 2.11395 2.11909 2.04888 2.11395 2.11403 2.07153 2.09748 2.11403 2.07153 2.09748 2.08895 2.08934 2.10485 2.08895 2.08934 2.10485 2.09014 2.09184 2.10121 2.09014 2.09184 2.10121 2.09788 2.08314 2.10213 2.09788 2.08314 2.10213 -0.00001 0.13546 -3.08393 -0.13546 3.08394 -0.00001 -0.13547 3.08482 0.13549 -3.08482 2.37635 -0.83945 -0.76575 2.30164 -0.07373 3.12318 3.06836 -0.01791 -3.11645 0.00679 0.02467 -3.13528 -2.37636 0.83945 0.76573 -2.30165 0.07374 -3.12318 -3.06835 0.01791 3.11645 -0.00678 -0.02467 3.13528 -3.08977 0.04228 -0.00134 3.13070 3.08976 -0.04229 0.00134 -3.13070 -0.01210 3.12735 -3.13507 0.00439 0.01210 -3.12735 3.13506 -0.00439 0.01449 -3.13572 -3.11747 0.01550 -0.01449 3.13572 3.11747 -0.01550 -0.00786 -3.14074 3.13588 0.00301 0.00786 3.14074 -3.13588 -0.00301 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00016 0.00008 -0.00004 -0.00004 -0.00004 0.00007 0.00007 -0.00006 0.00003 -0.00002 -0.00006 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00000 0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00007 -0.00003 -0.00005 0.00008 -0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00000 0.00005 -0.00004 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00004 -0.00038 -0.00018 0.00031 0.00022 -0.00001 0.00037 0.00016 -0.00033 -0.00023 0.00017 0.00037 0.00016 0.00037 -0.00021 -0.00006 -0.00020 -0.00006 0.00006 0.00004 0.00005 0.00004 -0.00015 -0.00024 -0.00016 -0.00026 0.00025 0.00005 0.00027 0.00007 -0.00006 -0.00003 -0.00007 -0.00005 0.00016 0.00012 0.00002 -0.00001 -0.00020 -0.00016 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00000 0.00001 0.00002 -0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00008 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00011 0.00011 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00005 -0.00000 -0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00003 0.00005 -0.00005 0.00000 0.00005 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00008 -0.00014 0.00005 0.00003 0.00005 -0.00007 0.00015 -0.00004 -0.00002 0.00014 -0.00008 0.00010 -0.00012 -0.00009 -0.00006 -0.00005 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00018 -0.00020 -0.00009 -0.00010 0.00001 0.00010 -0.00008 0.00000 -0.00006 -0.00007 0.00003 0.00002 0.00004 0.00005 0.00001 0.00003 0.00005 0.00002 -0.00003 -0.00006 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 0.00006 0.00002 0.00005 -0.00005 -0.00005 0.00010 -0.00007 -0.00007 -0.00005 0.00008 0.00008 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00004 -0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00031 -0.00032 0.00036 0.00025 0.00004 0.00030 0.00031 -0.00037 -0.00025 0.00030 0.00030 0.00026 0.00025 -0.00029 -0.00013 -0.00025 -0.00008 0.00010 0.00008 0.00006 0.00004 -0.00033 -0.00044 -0.00025 -0.00036 0.00026 0.00015 0.00019 0.00007 -0.00011 -0.00010 -0.00004 -0.00003 0.00019 0.00018 0.00004 0.00002 -0.00015 -0.00014 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00006 0.00002 -0.00002 -0.00000 -0.00004 -0.00002 -0.00006 -0.00003 -0.00004 -0.00001 0.00006 0.00004 0.00004 0.00001 3.33219 3.33219 2.48276 2.53719 2.53719 2.47634 2.54237 2.54237 2.79026 2.65205 2.65136 2.79026 2.65204 2.65136 2.62894 2.62894 2.62515 2.04698 2.62515 2.04698 2.63134 2.04602 2.63134 2.04602 2.63374 2.04746 2.63375 2.04746 2.04840 2.04840 2.06121 2.06120 2.06155 2.06155 2.15399 2.06809 2.06110 2.15397 2.06811 2.06110 2.15280 2.05313 2.07470 2.15280 2.05314 2.07469 2.11914 2.04883 2.11395 2.11912 2.04884 2.11396 2.11406 2.07150 2.09748 2.11406 2.07150 2.09748 2.08898 2.08931 2.10486 2.08897 2.08932 2.10486 2.09013 2.09183 2.10122 2.09013 2.09183 2.10122 2.09786 2.08313 2.10216 2.09786 2.08313 2.10216 -0.00003 0.13515 -3.08425 -0.13509 3.08419 0.00002 -0.13517 3.08513 0.13512 -3.08507 2.37665 -0.83915 -0.76549 2.30189 -0.07403 3.12305 3.06811 -0.01799 -3.11635 0.00687 0.02473 -3.13525 -2.37669 0.83901 0.76548 -2.30201 0.07400 -3.12303 -3.06817 0.01799 3.11634 -0.00688 -0.02471 3.13525 -3.08957 0.04245 -0.00131 3.13072 3.08961 -0.04242 0.00130 -3.13074 -0.01209 3.12734 -3.13503 0.00440 0.01208 -3.12735 3.13503 -0.00440 0.01453 -3.13572 -3.11741 0.01553 -0.01452 3.13572 3.11743 -0.01552 -0.00792 -3.14077 3.13584 0.00300 0.00792 3.14078 -3.13585 -0.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001728 0.000580 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.705113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7633 1.7633 1.3138 1.3427 1.3427 1.3104 1.3453 1.3453 1.4766 1.4034 1.403 1.4766 1.4034 1.403 1.3912 1.3912 1.3892 1.0832 1.3892 1.0832 1.3925 1.0827 1.3925 1.0827 1.3937 1.0835 1.3937 1.0835 1.084 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 118.098 118.0982 118.1178 118.1177 123.4116 118.4938 118.0946 123.4116 118.4938 118.0946 123.3447 117.6356 118.8732 123.3446 117.6354 118.8734 121.4149 117.3923 121.1206 121.4151 117.3922 121.1206 121.1248 118.69 120.1768 121.1249 118.69 120.1767 119.6882 119.7102 120.5993 119.6883 119.7102 120.5992 119.7561 119.8535 120.3903 119.756 119.8535 120.3904 120.1995 119.3553 120.4434 120.1994 119.3553 120.4434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 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 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 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 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 -0.0004 7.7612 -176.6959 -7.761 176.6969 -0.0008 -7.762 176.7473 7.7631 -176.747 136.1548 -48.0967 -43.874 131.8744 -4.2245 178.945 175.8042 -1.0263 -178.5592 0.3889 1.4136 -179.6384 -136.1555 48.0968 43.8731 -131.8746 4.2247 -178.9452 -175.8037 1.0264 178.5594 -0.3885 -1.4136 179.6385 -177.0306 2.4224 -0.0769 179.376 177.0302 -2.4228 0.0769 -179.3761 -0.6935 179.1838 -179.626 0.2513 0.6935 -179.1839 179.6258 -0.2515 0.8303 -179.6637 -178.6177 0.8882 -0.8304 179.6638 178.6177 -0.8882 -0.4505 -179.951 179.6728 0.1723 0.4506 179.951 -179.6727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0273881932 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6256,2.1393,.3404;2.628,2.1378,.3258;-.6494,-1.579,.7051;.6463,-1.579,.7059;-.6472,.2126,-.8016;.6453,.2107,-.8032;-2.741,-.5771,.1047;2.7387,-.5801,.1028;-1.276,-.6317,.0152;1.2736,-.6332,.0143;-3.447,.6221,.2143;3.4466,.6186,.2057;-3.4615,-1.7716,.0954;3.4576,-1.7758,.0998;-4.8309,.6288,.289;4.8305,.6236,.2793;-4.8432,-1.7718,.1636;4.8393,-1.7776,.1675;-5.5274,-.5686,.2554;5.5253,-.5749,.252;-2.9272,-2.7095,.0182;2.922,-2.7133,.0277;-5.3621,1.5665,.3806;5.3632,1.561,.3654;-5.3833,-2.7086,.1437;5.3779,-2.7153,.1525;-6.608,-.5552,.3095;6.6059,-.5627,.3053; 0.000000 5.253688 0.000000 4.226621 4.969973 0.000000 4.966383 4.229236 1.295747 0.000000 2.988380 3.962968 2.340950 2.675029 0.000000 3.965636 2.986639 2.674746 2.341036 1.292519 0.000000 2.729009 6.020484 2.395641 3.583202 2.414306 3.593303 0.000000 6.018936 2.729346 3.583247 2.395687 3.593190 2.414283 5.479691 0.000000 3.099267 4.796680 1.328932 2.251645 1.332397 2.251811 1.468752 4.015974 0.000000 4.795549 3.100061 2.251574 1.328965 2.251872 1.332468 4.016019 1.468711 2.549606 0.000000 1.729826 6.262242 3.593379 4.673529 3.006388 4.236891 1.395888 6.302409 2.514919 4.888752 0.000000 6.261135 1.729836 4.675034 3.594569 4.235414 3.005256 6.302832 1.395962 4.888967 2.515055 6.893534 0.000000 4.006782 7.240171 2.883897 4.157457 3.558372 4.647896 1.395090 6.313670 2.466281 4.870731 2.396788 7.310757 0.000000 7.238208 4.006954 4.156060 2.882614 4.649313 3.559605 6.313472 1.395150 4.870664 2.466298 7.310041 2.396784 6.919156 0.000000 2.673488 7.610152 4.746826 5.920147 4.343461 5.599667 2.419852 7.667773 3.781665 6.239640 1.385949 8.277871 2.770332 8.632342 0.000000 7.608904 2.673205 5.921381 4.747736 5.598527 4.342685 7.668142 2.419920 6.239817 3.781757 8.277776 1.385958 8.633050 2.770238 9.661445 0.000000 4.499521 8.433957 4.233032 5.519669 4.740881 5.915141 2.418731 7.675248 3.747957 6.223700 2.771826 8.627664 1.383404 8.301118 2.403872 9.966619 0.000000 8.431945 4.499505 5.518586 4.232092 5.916311 4.741924 7.675080 2.418854 6.223647 3.747998 8.626938 2.771875 8.301186 1.383377 9.965890 2.403832 9.682590 0.000000 3.969915 8.593059 5.001754 6.272031 5.054037 6.311071 2.790450 8.267470 4.258617 6.805551 2.397424 9.052250 2.395948 9.067057 1.385639 10.426327 1.387095 10.437337 0.000000 8.591409 3.969708 6.272201 5.001843 6.311146 5.054239 8.267612 2.790604 6.805655 4.258727 9.051858 2.397483 9.067509 2.395933 10.425979 1.385612 10.437767 1.387122 11.052667 0.000000 4.868848 7.379185 2.634041 3.810685 3.795946 4.686695 2.142305 6.053425 2.654058 4.685924 3.377642 7.192823 1.082129 6.453281 3.852460 8.447534 2.138127 7.823703 3.376439 8.721024 0.000000 7.377110 4.869155 3.807951 2.631600 4.689167 3.797854 6.053036 2.142332 4.685802 2.654062 7.191947 3.377651 6.452983 1.082119 8.446626 3.852356 7.823318 2.138027 8.720299 3.376379 5.849260 0.000000 2.796082 8.010736 5.675274 6.789765 5.045828 6.271209 3.397187 8.384969 4.654180 7.000382 2.141739 8.861218 3.851806 9.435935 1.081562 10.236656 3.385274 10.737665 2.145119 11.096729 4.933931 9.330988 0.000000 8.009777 2.795615 6.791655 5.676636 6.269422 5.044598 8.385549 3.397269 7.000672 4.654321 8.861358 2.141752 9.436913 3.851722 10.236925 1.081572 10.738704 3.385219 11.097387 2.145043 9.332144 4.933838 10.725321 0.000000 5.580812 9.364950 4.899035 6.160219 5.644192 6.764774 3.395075 8.396320 4.604331 6.974082 3.853317 9.436103 2.138528 8.890078 3.385907 10.744486 1.081501 10.264945 2.147727 11.115806 2.459242 8.306103 4.281661 11.565694 0.000000 9.362651 5.580773 6.158329 4.897472 6.766511 5.645612 8.395902 3.395147 6.973883 4.604290 9.435103 3.853354 8.889849 2.138464 10.743435 3.385890 10.264616 1.081490 11.115031 2.147784 8.306221 2.459054 11.564315 4.281632 10.761181 0.000000 4.808349 9.620624 6.058793 7.336897 6.111815 7.377953 3.872436 9.348963 5.340624 7.887475 3.374457 10.123326 3.380186 10.141489 2.135452 11.499120 2.148394 11.513258 1.082027 12.133407 4.274775 9.775343 2.461414 12.156897 2.482851 12.179975 0.000000 9.618920 4.808013 7.337066 6.058872 7.377999 6.111988 9.349090 3.872573 7.887562 5.340716 10.122898 3.374492 10.141951 3.380166 11.498732 2.135430 11.513704 2.148423 12.133395 1.082010 9.776095 4.274703 12.156177 2.461315 12.180790 2.482959 13.213884 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6261,2.1672,-.1582;-2.6275,2.1681,-.1467;.6484,-1.5473,-.5529;-.6474,-1.5466,-.5545;.6461,.2326,.9677;-.6464,.2313,.9685;2.7401,-.551,.0565;-2.7396,-.5515,.055;1.275,-.6056,.1447;-1.2746,-.6059,.144;3.4467,.6487,-.0434;-3.4468,.6484,-.039;3.46,-1.746,.057;-3.4591,-1.7467,.0483;4.8306,.6552,-.1172;-4.8308,.6546,-.1134;4.8418,-1.7462,-.0104;-4.8408,-1.7474,-.0203;5.5265,-.5427,-.0925;-5.5261,-.5437,-.0958;2.9252,-2.6841,.1265;-2.924,-2.685,.1134;5.3624,1.5933,-.2011;-5.363,1.5929,-.1925;5.3813,-2.6834,.0026;-5.3798,-2.6849,-.0129;6.6072,-.5294,-.1458;-6.6067,-.5306,-.1497; 0.7666977 0.1480962 0.1264711 -101.56233 -101.56230 -14.38947 -14.38915 -14.38846 -14.38813 -10.27687 -10.27685 -10.25105 -10.25102 -10.21169 -10.21166 -10.19344 -10.19342 -10.19135 -10.19134 -10.19022 -10.19020 -10.18496 -10.18495 -9.47783 -9.47781 -7.24230 -7.24227 -7.23271 -7.23269 -7.23215 -7.23212 -1.12054 -1.02986 -0.93581 -0.91493 -0.89541 -0.85500 -0.85306 -0.80297 -0.77513 -0.76678 -0.75205 -0.74751 -0.71479 -0.63966 -0.63562 -0.62305 -0.61614 -0.60231 -0.55340 -0.54554 -0.51322 -0.50170 -0.49265 -0.48705 -0.47676 -0.46155 -0.45310 -0.44332 -0.44272 -0.41961 -0.41626 -0.40174 -0.39608 -0.38323 -0.38073 -0.37588 -0.37109 -0.36601 -0.35697 -0.34786 -0.34704 -0.33792 -0.31877 -0.31861 -0.28130 -0.26937 -0.26169 -0.25916 -0.24433 -0.11069 -0.08984 -0.03717 -0.03115 -0.03024 -0.00688 0.00148 0.00729 0.00930 0.02081 0.02422 0.03283 0.03428 0.03979 0.04346 0.05100 0.05298 0.05659 0.05752 0.06370 0.06913 0.06979 0.07389 0.07579 0.08301 0.09043 0.09230 0.09276 0.09853 0.10840 0.10974 0.11166 0.11544 0.12093 0.12261 0.12368 0.12502 0.13626 0.13774 0.13976 0.14181 0.14204 0.15365 0.15752 0.16186 0.16939 0.17237 0.17367 0.17539 0.18129 0.18267 0.18593 0.19100 0.19290 0.19452 0.19573 0.19742 0.19891 0.20438 0.20748 0.20906 0.21379 0.21429 0.21675 0.21981 0.22130 0.22408 0.22959 0.23229 0.23555 0.23717 0.24002 0.24404 0.24865 0.25217 0.25248 0.25713 0.26209 0.26241 0.27208 0.27253 0.27547 0.27743 0.27951 0.28410 0.28794 0.29241 0.30336 0.30374 0.30984 0.31299 0.31533 0.31715 0.31963 0.32616 0.32699 0.33022 0.33223 0.34204 0.34753 0.34899 0.36254 0.37677 0.38723 0.38974 0.39402 0.41399 0.42024 0.43080 0.44218 0.45529 0.46284 0.46300 0.47827 0.47975 0.48727 0.49540 0.50352 0.52458 0.52483 0.53206 0.53440 0.53674 0.54225 0.54371 0.54717 0.56271 0.57071 0.57444 0.58066 0.59010 0.59199 0.60502 0.60600 0.61198 0.61839 0.62160 0.62959 0.63622 0.64080 0.64387 0.65533 0.65705 0.65932 0.66540 0.67699 0.68091 0.68749 0.68915 0.69273 0.69864 0.70866 0.71812 0.72127 0.73319 0.73340 0.74392 0.76229 0.77680 0.78386 0.79916 0.80449 0.81625 0.81979 0.82571 0.82587 0.83180 0.83774 0.83801 0.84691 0.86093 0.86238 0.86828 0.87656 0.88077 0.88141 0.88240 0.88968 0.89054 0.89420 0.90728 0.90833 0.90917 0.92117 0.92628 0.93115 0.93760 0.94409 0.95279 0.96272 0.96720 0.97766 0.99934 0.99948 1.01000 1.01230 1.02019 1.02400 1.03070 1.03877 1.04444 1.04589 1.06296 1.07521 1.08146 1.08962 1.10925 1.10967 1.13073 1.13632 1.16075 1.18193 1.19064 1.21130 1.23115 1.26018 1.27896 1.28875 1.29616 1.29904 1.32053 1.32542 1.33183 1.33763 1.35991 1.40486 1.40786 1.47627 1.48933 1.49299 1.50466 1.50836 1.52441 1.52460 1.53433 1.53680 1.56560 1.56568 1.57369 1.59036 1.59107 1.59420 1.60989 1.62858 1.63978 1.65340 1.66476 1.66670 1.67333 1.69424 1.69903 1.70010 1.71950 1.73852 1.74234 1.74831 1.74974 1.76121 1.79944 1.81689 1.82323 1.83955 1.86607 1.89294 1.89503 1.89606 1.91085 1.91210 1.92428 1.92956 1.93592 1.94312 1.95978 1.96850 1.98309 1.99188 2.00011 2.00764 2.01815 2.02849 2.02973 2.04354 2.06394 2.06427 2.09871 2.16475 2.17515 2.20520 2.24021 2.24391 2.26585 2.29032 2.29674 2.31216 2.33270 2.33957 2.34140 2.35103 2.35370 2.38469 2.39957 2.40182 2.41589 2.41671 2.41890 2.44560 2.45531 2.50278 2.51872 2.53813 2.57838 2.58103 2.58570 2.58755 2.60851 2.61539 2.65615 2.65780 2.66025 2.69435 2.69754 2.69784 2.72939 2.72969 2.73311 2.74891 2.75273 2.76056 2.76391 2.76568 2.78859 2.79228 2.80038 2.81234 2.81621 2.82669 2.83719 2.84827 2.85187 2.86287 2.87484 2.87763 2.89770 2.90197 2.91694 2.96508 2.96902 3.03410 3.06402 3.07976 3.08129 3.09017 3.18300 3.20330 3.21512 3.22402 3.23750 3.25892 3.34157 3.34984 3.37842 3.39675 3.40630 3.40761 3.51477 3.52377 3.54608 3.56039 3.57335 3.64138 3.64209 3.68887 3.79354 3.82452 3.83551 3.84167 3.97369 3.99128 4.02664 4.02752 4.03354 4.06107 4.06768 4.08200 4.14177 4.14559 4.18076 4.28234 4.53286 4.54432 4.59256 4.65681 4.83903 4.84126 5.28657 5.74741 9.79614 9.85447 23.50343 23.57254 23.84708 23.90962 23.91108 23.92376 23.95677 23.97879 24.05137 24.05978 24.09802 24.10008 24.19628 24.19782 25.85071 25.89072 26.28500 26.31501 26.68991 26.76967 35.40421 35.59298 35.62357 35.63439 215.79178 215.85879 1-A. -0.0037 -3.0820 -0.3088 3.0974 -77.8201 -124.8517 -137.3722 0.0112 0.0420 -6.4139 35.5279 -11.5037 -24.0242 0.0112 0.0420 -6.4139 -0.0564 -1.9692 -3.3171 -0.0336 -40.0992 -10.1027 0.0070 9.0969 8.3002 -0.1957 -6831.9705 -1578.4525 -255.4340 0.0982 0.7506 0.1172 -27.2567 -0.2453 -10.1492 -1583.6994 -1690.9111 -341.8405 -14.6659 0.4400 -0.0223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8218;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; 0.000000 5.410620 0.000000 4.260519 5.025981 0.000000 5.025956 4.260531 1.313766 0.000000 3.085695 4.075774 2.366093 2.705552 0.000000 4.075762 3.085709 2.705554 2.366092 1.310447 0.000000 2.767426 6.129199 2.412913 3.617216 2.430748 3.626610 0.000000 6.129178 2.767430 3.617215 2.412909 3.626610 2.430751 5.527702 0.000000 3.148978 4.885440 1.342661 2.278221 1.345322 2.277914 1.476563 4.053820 0.000000 4.885416 3.148985 2.278223 1.342661 2.277912 1.345322 4.053820 1.476563 2.578508 0.000000 1.763342 6.403336 3.611963 4.716693 3.052990 4.300983 1.403396 6.378300 2.536114 4.948778 0.000000 6.403322 1.763342 4.716702 3.611965 4.300987 3.052995 6.378307 1.403398 4.948786 2.536115 7.003495 0.000000 4.051108 7.344337 2.913138 4.195065 3.558462 4.663884 1.403037 6.348877 2.474953 4.899974 2.406776 7.373488 0.000000 7.344312 4.051109 4.195053 2.913128 4.663884 3.558464 6.348872 1.403037 4.899967 2.474952 7.373477 2.406776 6.935919 0.000000 2.702230 7.761658 4.772475 5.969193 4.385606 5.661788 2.433733 7.746601 3.806569 6.302366 1.391184 8.394187 2.783626 8.695646 0.000000 7.761645 2.702228 5.969198 4.772474 5.661793 4.385612 7.746606 2.433734 6.302372 3.806570 8.394187 1.391184 8.695655 2.783625 9.784683 0.000000 4.543559 8.555629 4.265676 5.563896 4.749231 5.940025 2.431726 7.720443 3.763945 6.262028 2.782599 8.704573 1.389177 8.324667 2.415325 10.043649 0.000000 8.555607 4.543560 5.563886 4.265667 5.940028 4.749236 7.720439 2.431727 6.262023 3.763946 8.704564 2.782600 8.324668 1.389178 10.043641 2.415325 9.713244 0.000000 4.007688 8.736298 5.033515 6.322059 5.080565 6.356677 2.806184 8.333059 4.281730 6.859412 2.406905 9.153972 2.407100 9.112817 1.392454 10.531696 1.393728 10.494019 0.000000 8.736281 4.007687 6.322056 5.033509 6.356681 5.080571 8.333060 2.806186 6.859413 4.281731 9.153968 2.406906 9.112821 2.407100 10.531693 1.392454 10.494023 1.393728 11.137577 0.000000 4.909965 7.454772 2.661281 3.837018 3.773861 4.675787 2.145016 6.061987 2.650360 4.692533 3.386046 7.224575 1.083218 6.442784 3.866826 8.476769 2.148486 7.816887 3.391107 8.733306 0.000000 7.454744 4.909968 3.836999 2.661267 4.675786 3.773862 6.061978 2.145015 4.692521 2.650360 7.224560 3.386046 6.442780 1.083218 8.476757 3.866825 7.816884 2.148485 8.733299 3.391106 5.815535 0.000000 2.809995 8.169920 5.696211 6.836420 5.094256 6.340758 3.409725 8.470604 4.678462 7.066431 2.144919 8.987651 3.866191 9.507340 1.082707 10.373066 3.399731 10.826324 2.155465 11.215602 4.949375 9.367599 0.000000 8.169912 2.809991 6.836429 5.696212 6.340764 5.094263 8.470613 3.409726 7.066441 4.678463 8.987655 2.144919 9.507352 3.866190 10.373070 1.082707 10.826335 3.399730 11.215608 2.155465 9.367614 4.949374 10.877030 0.000000 5.626818 9.480324 4.935200 6.204162 5.645019 6.779817 3.409543 8.432082 4.619718 7.006079 3.866060 9.502642 2.145270 8.901057 3.398950 10.808823 1.083471 10.280223 2.155048 11.156988 2.473018 8.287805 4.298603 11.640827 0.000000 9.480299 5.626818 6.204145 4.935187 6.779819 5.645023 8.432074 3.409543 7.006070 4.619718 9.502630 3.866061 8.901052 2.145270 10.808813 3.398951 10.280219 1.083471 11.156980 2.155049 8.287803 2.473016 11.640814 4.298603 10.759437 0.000000 4.844823 9.770392 6.092300 7.388891 6.139602 7.424969 3.890115 9.416946 5.365639 7.943364 3.385846 10.229627 3.392862 10.187916 2.143311 11.609422 2.156021 11.570772 1.083969 12.221296 4.292052 9.787601 2.475048 12.281875 2.491077 12.221265 0.000000 9.770376 4.844820 7.388888 6.092294 7.424974 6.139609 9.416947 3.890116 7.943365 5.365640 10.229622 3.385847 10.187920 3.392862 11.609419 2.143311 11.570775 2.156021 12.221296 1.083969 9.787607 4.292051 12.281868 2.475047 12.221272 2.491078 13.304965 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7053,2.2094,-.1633;-2.7053,2.2094,-.1633;.6569,-1.4931,-.6612;-.6569,-1.4931,-.6612;.6552,.2083,.9831;-.6552,.2083,.9831;2.7639,-.5499,.0411;-2.7638,-.5499,.0411;1.2893,-.5904,.1056;-1.2893,-.5904,.1056;3.5017,.6416,-.0319;-3.5017,.6416,-.0319;3.468,-1.7634,.0538;-3.468,-1.7634,.0537;4.8923,.6251,-.0689;-4.8923,.6251,-.0689;4.8566,-1.7882,.0252;-4.8566,-1.7882,.0252;5.5688,-.5915,-.0315;-5.5688,-.5915,-.0315;2.9078,-2.6891,.1039;-2.9078,-2.6891,.1039;5.4385,1.5576,-.1354;-5.4385,1.5575,-.1354;5.3797,-2.7367,.0491;-5.3797,-2.7367,.049;6.6525,-.5978,-.055;-6.6525,-.5978,-.0551; 0.7473876 0.1446867 0.1237003 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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. 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= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.83D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 -1.44137677e-03 -1.21255057e+00 -1.21510822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005305260 0.014615889 0.001926010 -0.005268629 0.014635810 0.001866808 -0.011625895 -0.010316657 0.007293933 0.011558636 -0.010290822 0.007116522 -0.011024712 0.007041250 -0.009588459 0.011039875 0.007120356 -0.009513428 0.002628635 -0.001076526 -0.000086829 -0.002639628 -0.001067400 -0.000053784 -0.010319064 0.000760754 0.001250854 0.010362367 0.000738252 0.001209858 -0.004267134 -0.004376008 -0.000724525 0.004263527 -0.004365803 -0.000679853 0.000503122 -0.005702158 -0.000298896 -0.000511821 -0.005711957 -0.000306248 -0.003539790 0.003619603 0.000147604 0.003550935 0.003626241 0.000140816 -0.001884655 -0.004367443 -0.000203461 0.001881548 -0.004348140 -0.000192945 -0.005079676 0.000183989 0.000268399 0.005061426 0.000142744 0.000260043 0.001125149 -0.000202145 -0.000080371 -0.001130892 -0.000195216 -0.000071603 0.000028299 0.001048588 0.000174946 -0.000035509 0.001044587 0.000169594 -0.000754313 -0.001253991 -0.000093620 0.000761554 -0.001257701 -0.000089662 -0.001450086 -0.000022012 0.000078720 0.001461473 -0.000024085 0.000079579 0.014635810 0.005046569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1677.91027368843 -1677.91027895883 -0.000005270403 -1677.91027897166 -0.000000012833 -1677.91027902027 -0.000000048610 -1677.91027902412 -0.000000003848 -1677.91027902480 -0.000000000676 -1677.91027902513 -0.000000000334 -1677.91027902481 0.000000000320 -1677.91027902482 -0.000000000006 -1677.91027902474 0.000000000076 -1677.91027902 10 1.672591354444e+03 -7.196897870803e+03 2.222455089082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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) PT18622.500S 2024-08-21T22:37:37.000 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.400892 0.400708 0.059380 0.059032 0.090375 0.090566 0.360497 0.362224 -0.343724 -0.343761 -0.067497 -0.065188 -0.209251 -0.212162 -0.517956 -0.518759 -0.192848 -0.193243 -0.270758 -0.271320 0.169272 0.169278 0.181513 0.181543 0.168431 0.168440 0.172148 0.172168 -0.00000 -101.56309 -101.56309 -14.39399 -14.39370 -14.39319 -14.39290 -10.28246 -10.28245 -10.25559 -10.25559 -10.21666 -10.21665 -10.19690 -10.19689 -10.19479 -10.19479 -10.19348 -10.19347 -10.18828 -10.18828 -9.47783 -9.47782 -7.24241 -7.24241 -7.23270 -7.23270 -7.23223 -7.23223 -1.10950 -1.02141 -0.93095 -0.90885 -0.89040 -0.85117 -0.84952 -0.80087 -0.77356 -0.76598 -0.75224 -0.74797 -0.71211 -0.63641 -0.63534 -0.62069 -0.61668 -0.60007 -0.55131 -0.54483 -0.50822 -0.50056 -0.49228 -0.48656 -0.47379 -0.46093 -0.45262 -0.44241 -0.44225 -0.41594 -0.41301 -0.39929 -0.39492 -0.38390 -0.37853 -0.37613 -0.37175 -0.36556 -0.35501 -0.34687 -0.34628 -0.33907 -0.32169 -0.32121 -0.28092 -0.27066 -0.26339 -0.26191 -0.24965 -0.11621 -0.09154 -0.04056 -0.03326 -0.03247 -0.01280 -0.00229 0.00511 0.00578 0.01552 0.02400 0.03191 0.03222 0.03995 0.04230 0.05111 0.05282 0.05502 0.05731 0.06188 0.06720 0.06808 0.07062 0.07382 0.08152 0.08935 0.09073 0.09202 0.09763 0.10588 0.10897 0.11103 0.11403 0.11591 0.11973 0.12253 0.12390 0.13344 0.13562 0.13826 0.13985 0.14077 0.15062 0.15492 0.16068 0.16762 0.17005 0.17168 0.17454 0.17988 0.18048 0.18465 0.18750 0.19258 0.19371 0.19378 0.19530 0.19809 0.20304 0.20697 0.20852 0.21116 0.21265 0.21373 0.21713 0.21771 0.21907 0.22435 0.22816 0.23337 0.23604 0.23760 0.24047 0.24250 0.25023 0.25268 0.25533 0.25908 0.26152 0.26959 0.27050 0.27463 0.27552 0.28012 0.28033 0.28721 0.29075 0.29927 0.30033 0.30729 0.30787 0.31257 0.31523 0.31644 0.32240 0.32477 0.32760 0.32824 0.33802 0.34255 0.34623 0.35794 0.37414 0.38246 0.38664 0.38946 0.40233 0.41754 0.42651 0.43711 0.44830 0.46092 0.46359 0.47618 0.47873 0.48116 0.48720 0.49406 0.51883 0.51889 0.53047 0.53256 0.53293 0.53821 0.54010 0.54406 0.55248 0.55996 0.57438 0.57662 0.58816 0.59065 0.59468 0.60122 0.60770 0.61434 0.61992 0.62086 0.63350 0.63673 0.64003 0.64720 0.65137 0.65706 0.66125 0.67170 0.67531 0.68447 0.68715 0.68967 0.69949 0.70619 0.71069 0.72031 0.72760 0.72904 0.73772 0.75642 0.77686 0.78315 0.79689 0.79862 0.81448 0.81734 0.82354 0.82485 0.82936 0.83555 0.83676 0.84620 0.85870 0.86141 0.86281 0.87608 0.87820 0.88018 0.88047 0.88713 0.88943 0.89853 0.90343 0.90738 0.90870 0.91734 0.92368 0.92972 0.93507 0.93525 0.95744 0.95782 0.96652 0.97583 0.99218 0.99318 1.00040 1.00540 1.01446 1.01666 1.02356 1.03022 1.04267 1.04283 1.06025 1.07378 1.07829 1.08457 1.09735 1.10589 1.12599 1.12929 1.16104 1.17205 1.19198 1.20397 1.23799 1.25981 1.27221 1.28218 1.28816 1.28927 1.30511 1.31977 1.32630 1.33278 1.35583 1.39423 1.40343 1.46816 1.48445 1.48617 1.49859 1.50105 1.51742 1.51910 1.52707 1.53256 1.55972 1.56002 1.56767 1.58224 1.58725 1.58919 1.60162 1.62080 1.62401 1.64615 1.65898 1.66165 1.66609 1.68313 1.68754 1.69213 1.71614 1.73071 1.73392 1.74317 1.74663 1.75555 1.79852 1.81257 1.81658 1.83212 1.85333 1.88348 1.88694 1.88885 1.90250 1.90677 1.91658 1.92009 1.92674 1.93323 1.95492 1.96461 1.98084 1.98160 1.99271 1.99759 2.00746 2.02139 2.02236 2.03566 2.05497 2.05612 2.08782 2.15164 2.16288 2.19199 2.23213 2.23763 2.25434 2.27720 2.28506 2.30263 2.31455 2.32504 2.32639 2.33989 2.34048 2.37841 2.39100 2.39175 2.40030 2.40595 2.41229 2.43864 2.44690 2.48622 2.50749 2.52703 2.55846 2.56298 2.56668 2.57155 2.59352 2.59811 2.63868 2.65218 2.65465 2.67110 2.69231 2.69418 2.71245 2.72559 2.72684 2.73745 2.73974 2.75055 2.76127 2.76539 2.78037 2.78671 2.78820 2.80198 2.80743 2.82021 2.82094 2.83684 2.83846 2.84963 2.84989 2.86314 2.88499 2.89256 2.90972 2.93504 2.95867 3.00588 3.05035 3.05887 3.07144 3.08108 3.16397 3.18010 3.19724 3.20427 3.21810 3.23816 3.31634 3.33457 3.35401 3.37924 3.39018 3.39135 3.47349 3.51085 3.53248 3.54449 3.55461 3.61915 3.62919 3.66578 3.78805 3.81150 3.82363 3.82443 3.95271 3.97197 4.01844 4.02153 4.02537 4.04739 4.05795 4.07194 4.13400 4.13402 4.16372 4.26115 4.51299 4.51686 4.56382 4.63678 4.82505 4.82726 5.24967 5.69803 9.78457 9.83293 23.49474 23.56284 23.81005 23.87080 23.89486 23.90549 23.93813 23.95953 24.02541 24.03229 24.07404 24.07602 24.16905 24.17042 25.84479 25.88074 26.25590 26.29590 26.65272 26.72974 35.39322 35.56511 35.58222 35.59041 215.77962 215.83455 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.422789 0.422788 0.062398 0.062389 0.083347 0.083354 0.356501 0.356505 -0.376381 -0.376388 -0.025517 -0.025506 -0.159748 -0.159753 -0.596271 -0.596281 -0.208217 -0.208215 -0.262689 -0.262689 0.173093 0.173093 0.184604 0.184604 0.171165 0.171165 0.174930 0.174930 -0.00000 1.88138065e-06 -1.37858698e+00 -4.88154375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.5040 -0.1241 3.5062 -75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007 37.2878 -11.4840 -25.8038 0.0001 0.0001 -6.6007 0.0002 -6.0143 -3.8443 -0.0001 -46.2095 -3.9974 0.0000 10.3426 8.8408 -0.0005 -6888.9457 -1599.8771 -268.5131 0.0018 0.0023 0.0006 -28.4513 -0.0004 -11.2654 -1613.8797 -1733.1333 -351.4086 -17.2415 0.0012 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1677.910279 4.672E-9 1.391E-5 27.7225498,-8.6756105,-19.0469393,-0.0195306,-0.0119929,5.0525782 C01 [X(C14H8Cl2N4)] -0.0007915 -1.3791294 0.0297721 -0.000003097 0.000004827 0.000000535 0.000002652 0.000004463 0.000000260 -0.000048716 0.000021547 -0.000014098 0.000048487 0.000020955 -0.000013489 0.000026496 0.000013221 -0.000010426 -0.000026240 0.000014366 -0.000009076 0.000025932 0.000009527 -0.000000412 -0.000025450 0.000011149 0.000000040 -0.000009390 -0.000038292 0.000023663 0.000009253 -0.000039638 0.000022311 -0.000012090 -0.000018061 -0.000010635 0.000011996 -0.000018558 -0.000010357 -0.000019348 -0.000001724 0.000006769 0.000019667 -0.000002149 0.000006396 0.000004569 0.000002411 -0.000001976 -0.000004173 0.000002136 -0.000002112 0.000005885 0.000005182 0.000002645 -0.000006324 0.000005126 0.000002609 0.000003594 -0.000002940 0.000000089 -0.000003626 -0.000002517 0.000000156 0.000001267 0.000002278 0.000004250 -0.000001356 0.000002286 0.000004400 0.000001296 0.000000111 -0.000004702 -0.000001339 0.000000163 -0.000004649 0.000001573 0.000000489 0.000004487 -0.000001512 0.000000510 0.000004444 0.000001172 0.000001583 -0.000000551 -0.000001179 0.000001549 -0.000000568 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8219;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Clofentezine CONF1 octanol EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8218;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; Optimization Clofentezine CONF1 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 11 12 4 9 10 6 9 10 9 11 13 10 12 14 15 16 17 21 18 22 19 23 20 24 19 25 20 26 27 28 1.7633 1.7633 1.3138 1.3427 1.3427 1.3104 1.3453 1.3453 1.4766 1.4034 1.403 1.4766 1.4034 1.403 1.3912 1.3912 1.3892 1.0832 1.3892 1.0832 1.3925 1.0827 1.3925 1.0827 1.3937 1.0835 1.3937 1.0835 1.084 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 3 6 5 9 9 11 10 10 12 3 3 5 4 4 6 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 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 9 10 9 10 11 13 13 12 14 14 5 7 7 6 8 8 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 17 27 27 18 28 28 118.098 118.0982 118.1178 118.1177 123.4116 118.4938 118.0946 123.4116 118.4938 118.0946 123.3447 117.6356 118.8732 123.3446 117.6354 118.8734 121.4149 117.3923 121.1206 121.4151 117.3922 121.1206 121.1248 118.69 120.1768 121.1249 118.69 120.1767 119.6882 119.7102 120.5993 119.6883 119.7102 120.5992 119.7561 119.8535 120.3903 119.756 119.8535 120.3904 120.1995 119.3553 120.4434 120.1994 119.3553 120.4434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 4 4 3 3 9 6 6 5 5 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 3 3 3 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 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 4 9 9 10 10 6 9 9 10 10 9 9 9 9 11 11 11 11 13 13 13 13 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 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 10 5 7 6 8 10 3 7 4 8 3 5 3 5 1 15 1 15 17 21 17 21 4 6 4 6 2 16 2 16 18 22 18 22 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 28 -0.0004 7.7612 -176.6959 -7.761 176.6969 -0.0008 -7.762 176.7473 7.7631 -176.747 136.1548 -48.0967 -43.874 131.8744 -4.2245 178.945 175.8042 -1.0263 -178.5592 0.3889 1.4136 -179.6384 -136.1555 48.0968 43.8731 -131.8746 4.2247 -178.9452 -175.8037 1.0264 178.5594 -0.3885 -1.4136 179.6385 -177.0306 2.4224 -0.0769 179.376 177.0302 -2.4228 0.0769 -179.3761 -0.6935 179.1838 -179.626 0.2513 0.6935 -179.1839 179.6258 -0.2515 0.8303 -179.6637 -178.6177 0.8882 -0.8304 179.6638 178.6177 -0.8882 -0.4505 -179.951 179.6728 0.1723 0.4506 179.951 -179.6727 -0.1723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00364 0.00765 0.00857 0.01455 0.01491 0.01705 0.01720 0.01765 0.01767 0.02048 0.02107 0.02132 0.02393 0.02440 0.02484 0.02493 0.02713 0.02731 0.02802 0.02803 0.03187 0.03239 0.03404 0.03783 0.04002 0.10909 0.10909 0.11743 0.11757 0.12156 0.12157 0.12434 0.12453 0.13263 0.15348 0.15427 0.18585 0.18969 0.19035 0.19113 0.19247 0.19281 0.19476 0.22375 0.23904 0.23989 0.24882 0.24988 0.25596 0.25787 0.27590 0.31756 0.33271 0.33377 0.34271 0.35805 0.35842 0.35888 0.35911 0.36087 0.36162 0.36166 0.36228 0.41359 0.41913 0.42890 0.43927 0.44600 0.45150 0.46163 0.46171 0.47759 0.47848 0.49226 0.49790 0.50469 0.50472 0.57320 Angle between quadratic step and forces= 66.78 degrees. 1 2 0.00080895 0.00000035 0.00000012 0.00000001 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 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 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 3.33223 3.33223 2.48266 2.53726 2.53726 2.47639 2.54229 2.54229 2.79030 2.65203 2.65136 2.79030 2.65204 2.65135 2.62896 2.62896 2.62516 2.04699 2.62517 2.04699 2.63136 2.04602 2.63136 2.04602 2.63376 2.04746 2.63376 2.04746 2.04840 2.04840 2.06120 2.06120 2.06154 2.06154 2.15394 2.06811 2.06114 2.15394 2.06811 2.06114 2.15277 2.05313 2.07473 2.15277 2.05312 2.07473 2.11909 2.04888 2.11395 2.11909 2.04888 2.11395 2.11403 2.07153 2.09748 2.11403 2.07153 2.09748 2.08895 2.08934 2.10485 2.08895 2.08934 2.10485 2.09014 2.09184 2.10121 2.09014 2.09184 2.10121 2.09788 2.08314 2.10213 2.09788 2.08314 2.10213 -0.00001 0.13546 -3.08393 -0.13546 3.08394 -0.00001 -0.13547 3.08482 0.13549 -3.08482 2.37635 -0.83945 -0.76575 2.30164 -0.07373 3.12318 3.06836 -0.01791 -3.11645 0.00679 0.02467 -3.13528 -2.37636 0.83945 0.76573 -2.30165 0.07374 -3.12318 -3.06835 0.01791 3.11645 -0.00678 -0.02467 3.13528 -3.08977 0.04228 -0.00134 3.13070 3.08976 -0.04229 0.00134 -3.13070 -0.01210 3.12735 -3.13507 0.00439 0.01210 -3.12735 3.13506 -0.00439 0.01449 -3.13572 -3.11747 0.01550 -0.01449 3.13572 3.11747 -0.01550 -0.00786 -3.14074 3.13588 0.00301 0.00786 3.14074 -3.13588 -0.00301 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00017 -0.00016 -0.00016 -0.00015 0.00016 0.00016 -0.00005 -0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00006 -0.00007 0.00003 -0.00008 0.00004 0.00002 -0.00007 0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00042 -0.00037 0.00042 0.00036 0.00001 0.00041 0.00036 -0.00043 -0.00036 0.00054 0.00058 0.00042 0.00046 -0.00043 -0.00026 -0.00031 -0.00014 0.00019 0.00016 0.00007 0.00004 -0.00052 -0.00059 -0.00040 -0.00046 0.00043 0.00026 0.00030 0.00014 -0.00019 -0.00017 -0.00007 -0.00005 0.00025 0.00023 0.00009 0.00007 -0.00024 -0.00023 -0.00009 -0.00007 0.00005 0.00002 0.00007 0.00005 -0.00005 -0.00002 -0.00007 -0.00004 0.00003 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00010 -0.00008 -0.00007 -0.00005 0.00010 0.00008 0.00007 0.00005 0.00003 0.00003 0.00017 -0.00016 -0.00016 -0.00015 0.00016 0.00016 -0.00005 -0.00000 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00006 -0.00007 0.00003 -0.00008 0.00004 0.00002 -0.00007 0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00042 -0.00037 0.00042 0.00036 0.00001 0.00041 0.00036 -0.00043 -0.00036 0.00054 0.00058 0.00042 0.00046 -0.00043 -0.00026 -0.00031 -0.00014 0.00019 0.00016 0.00007 0.00004 -0.00052 -0.00059 -0.00040 -0.00046 0.00043 0.00026 0.00030 0.00014 -0.00019 -0.00017 -0.00007 -0.00005 0.00025 0.00023 0.00009 0.00007 -0.00024 -0.00023 -0.00009 -0.00007 0.00005 0.00002 0.00007 0.00005 -0.00005 -0.00002 -0.00007 -0.00004 0.00003 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00005 -0.00003 -0.00010 -0.00008 -0.00007 -0.00005 0.00010 0.00008 0.00007 0.00005 3.33227 3.33227 2.48283 2.53710 2.53710 2.47623 2.54245 2.54245 2.79025 2.65203 2.65139 2.79025 2.65203 2.65139 2.62894 2.62894 2.62514 2.04698 2.62514 2.04698 2.63134 2.04602 2.63134 2.04602 2.63375 2.04746 2.63375 2.04746 2.04840 2.04840 2.06121 2.06121 2.06156 2.06156 2.15403 2.06809 2.06107 2.15403 2.06809 2.06107 2.15279 2.05318 2.07466 2.15279 2.05318 2.07466 2.11912 2.04881 2.11400 2.11912 2.04881 2.11400 2.11407 2.07149 2.09748 2.11407 2.07149 2.09748 2.08896 2.08933 2.10486 2.08896 2.08933 2.10486 2.09014 2.09182 2.10122 2.09014 2.09182 2.10122 2.09786 2.08314 2.10215 2.09786 2.08314 2.10215 0.00000 0.13504 -3.08430 -0.13504 3.08430 0.00000 -0.13506 3.08518 0.13506 -3.08518 2.37689 -0.83886 -0.76533 2.30211 -0.07416 3.12292 3.06805 -0.01805 -3.11626 0.00695 0.02474 -3.13524 -2.37689 0.83886 0.76533 -2.30211 0.07416 -3.12292 -3.06805 0.01805 3.11626 -0.00695 -0.02474 3.13524 -3.08952 0.04251 -0.00125 3.13077 3.08952 -0.04251 0.00125 -3.13077 -0.01206 3.12737 -3.13499 0.00443 0.01206 -3.12737 3.13499 -0.00443 0.01453 -3.13571 -3.11742 0.01553 -0.01453 3.13571 3.11742 -0.01553 -0.00796 -3.14081 3.13581 0.00296 0.00796 3.14081 -3.13581 -0.00296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.002610 0.000809 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.302635e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 524 A 504 A 504 818 524 77 77 1623.9715808730 28 28 28 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 -0.0274894287 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.410620 0.000000 4.260519 5.025981 0.000000 5.025956 4.260531 1.313766 0.000000 3.085695 4.075774 2.366093 2.705552 0.000000 4.075762 3.085709 2.705554 2.366092 1.310447 0.000000 2.767426 6.129199 2.412913 3.617216 2.430748 3.626610 0.000000 6.129178 2.767430 3.617215 2.412909 3.626610 2.430751 5.527702 0.000000 3.148978 4.885440 1.342661 2.278221 1.345322 2.277914 1.476563 4.053820 0.000000 4.885416 3.148985 2.278223 1.342661 2.277912 1.345322 4.053820 1.476563 2.578508 0.000000 1.763342 6.403336 3.611963 4.716693 3.052990 4.300983 1.403396 6.378300 2.536114 4.948778 0.000000 6.403322 1.763342 4.716702 3.611965 4.300987 3.052995 6.378307 1.403398 4.948786 2.536115 7.003495 0.000000 4.051108 7.344337 2.913138 4.195065 3.558462 4.663884 1.403037 6.348877 2.474953 4.899974 2.406776 7.373488 0.000000 7.344312 4.051109 4.195053 2.913128 4.663884 3.558464 6.348872 1.403037 4.899967 2.474952 7.373477 2.406776 6.935919 0.000000 2.702230 7.761658 4.772475 5.969193 4.385606 5.661788 2.433733 7.746601 3.806569 6.302366 1.391184 8.394187 2.783626 8.695646 0.000000 7.761645 2.702228 5.969198 4.772474 5.661793 4.385612 7.746606 2.433734 6.302372 3.806570 8.394187 1.391184 8.695655 2.783625 9.784683 0.000000 4.543559 8.555629 4.265676 5.563896 4.749231 5.940025 2.431726 7.720443 3.763945 6.262028 2.782599 8.704573 1.389177 8.324667 2.415325 10.043649 0.000000 8.555607 4.543560 5.563886 4.265667 5.940028 4.749236 7.720439 2.431727 6.262023 3.763946 8.704564 2.782600 8.324668 1.389178 10.043641 2.415325 9.713244 0.000000 4.007688 8.736298 5.033515 6.322059 5.080565 6.356677 2.806184 8.333059 4.281730 6.859412 2.406905 9.153972 2.407100 9.112817 1.392454 10.531696 1.393728 10.494019 0.000000 8.736281 4.007687 6.322056 5.033509 6.356681 5.080571 8.333060 2.806186 6.859413 4.281731 9.153968 2.406906 9.112821 2.407100 10.531693 1.392454 10.494023 1.393728 11.137577 0.000000 4.909965 7.454772 2.661281 3.837018 3.773861 4.675787 2.145016 6.061987 2.650360 4.692533 3.386046 7.224575 1.083218 6.442784 3.866826 8.476769 2.148486 7.816887 3.391107 8.733306 0.000000 7.454744 4.909968 3.836999 2.661267 4.675786 3.773862 6.061978 2.145015 4.692521 2.650360 7.224560 3.386046 6.442780 1.083218 8.476757 3.866825 7.816884 2.148485 8.733299 3.391106 5.815535 0.000000 2.809995 8.169920 5.696211 6.836420 5.094256 6.340758 3.409725 8.470604 4.678462 7.066431 2.144919 8.987651 3.866191 9.507340 1.082707 10.373066 3.399731 10.826324 2.155465 11.215602 4.949375 9.367599 0.000000 8.169912 2.809991 6.836429 5.696212 6.340764 5.094263 8.470613 3.409726 7.066441 4.678463 8.987655 2.144919 9.507352 3.866190 10.373070 1.082707 10.826335 3.399730 11.215608 2.155465 9.367614 4.949374 10.877030 0.000000 5.626818 9.480324 4.935200 6.204162 5.645019 6.779817 3.409543 8.432082 4.619718 7.006079 3.866060 9.502642 2.145270 8.901057 3.398950 10.808823 1.083471 10.280223 2.155048 11.156988 2.473018 8.287805 4.298603 11.640827 0.000000 9.480299 5.626818 6.204145 4.935187 6.779819 5.645023 8.432074 3.409543 7.006070 4.619718 9.502630 3.866061 8.901052 2.145270 10.808813 3.398951 10.280219 1.083471 11.156980 2.155049 8.287803 2.473016 11.640814 4.298603 10.759437 0.000000 4.844823 9.770392 6.092300 7.388891 6.139602 7.424969 3.890115 9.416946 5.365639 7.943364 3.385846 10.229627 3.392862 10.187916 2.143311 11.609422 2.156021 11.570772 1.083969 12.221296 4.292052 9.787601 2.475048 12.281875 2.491077 12.221265 0.000000 9.770376 4.844820 7.388888 6.092294 7.424974 6.139609 9.416947 3.890116 7.943365 5.365640 10.229622 3.385847 10.187920 3.392862 11.609419 2.143311 11.570775 2.156021 12.221296 1.083969 9.787607 4.292051 12.281868 2.475047 12.221272 2.491078 13.304965 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7053,2.2094,-.1633;-2.7053,2.2094,-.1633;.6569,-1.4931,-.6612;-.6569,-1.4931,-.6612;.6552,.2083,.9831;-.6552,.2083,.9831;2.7639,-.5499,.0411;-2.7638,-.5499,.0411;1.2893,-.5904,.1056;-1.2893,-.5904,.1056;3.5017,.6416,-.0319;-3.5017,.6416,-.0319;3.468,-1.7634,.0538;-3.468,-1.7634,.0537;4.8923,.6251,-.0689;-4.8923,.6251,-.0689;4.8566,-1.7882,.0252;-4.8566,-1.7882,.0252;5.5688,-.5915,-.0315;-5.5688,-.5915,-.0315;2.9078,-2.6891,.1039;-2.9078,-2.6891,.1039;5.4385,1.5576,-.1354;-5.4385,1.5575,-.1354;5.3797,-2.7367,.0491;-5.3797,-2.7367,.049;6.6525,-.5978,-.055;-6.6525,-.5978,-.0551; 0.7473876 0.1446867 0.1237003 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= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.83D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.91027902487 -1677.91027902 1 1.672591353990e+03 -7.196897870404e+03 2.222455089136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8667 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8169984688. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 127260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.75D-14 1.15D-09 XBig12= 4.17D+02 9.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.75D-14 1.15D-09 XBig12= 7.49D+01 1.33D+00. 84 vectors produced by pass 2 Test12= 3.75D-14 1.15D-09 XBig12= 5.13D-01 8.53D-02. 84 vectors produced by pass 3 Test12= 3.75D-14 1.15D-09 XBig12= 2.81D-03 6.88D-03. 84 vectors produced by pass 4 Test12= 3.75D-14 1.15D-09 XBig12= 1.48D-05 4.89D-04. 84 vectors produced by pass 5 Test12= 3.75D-14 1.15D-09 XBig12= 4.29D-08 2.23D-05. 50 vectors produced by pass 6 Test12= 3.75D-14 1.15D-09 XBig12= 1.02D-10 9.38D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.15D-09 XBig12= 1.60D-13 2.93D-08. 1 vectors produced by pass 8 Test12= 3.75D-14 1.15D-09 XBig12= 2.57D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 558 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.423 -0.000 317.773 0.000 7.647 163.984 465.765 -0.000 394.036 0.000 20.706 207.125 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14325.100S 2024-08-21T23:07:55.000 -101.56309 -101.56309 -14.39399 -14.39370 -14.39319 -14.39290 -10.28246 -10.28245 -10.25559 -10.25559 -10.21666 -10.21665 -10.19690 -10.19689 -10.19479 -10.19479 -10.19348 -10.19347 -10.18828 -10.18828 -9.47783 -9.47782 -7.24241 -7.24241 -7.23270 -7.23270 -7.23223 -7.23223 -1.10950 -1.02141 -0.93095 -0.90885 -0.89040 -0.85117 -0.84952 -0.80087 -0.77356 -0.76598 -0.75224 -0.74797 -0.71211 -0.63641 -0.63534 -0.62069 -0.61668 -0.60007 -0.55131 -0.54483 -0.50822 -0.50056 -0.49228 -0.48656 -0.47379 -0.46093 -0.45262 -0.44241 -0.44225 -0.41594 -0.41301 -0.39929 -0.39492 -0.38390 -0.37853 -0.37613 -0.37175 -0.36556 -0.35501 -0.34687 -0.34628 -0.33907 -0.32169 -0.32121 -0.28092 -0.27066 -0.26339 -0.26191 -0.24965 -0.11621 -0.09154 -0.04056 -0.03326 -0.03247 -0.01280 -0.00229 0.00511 0.00578 0.01552 0.02400 0.03191 0.03222 0.03995 0.04230 0.05111 0.05282 0.05502 0.05731 0.06188 0.06720 0.06808 0.07062 0.07382 0.08152 0.08935 0.09073 0.09202 0.09763 0.10588 0.10897 0.11103 0.11403 0.11591 0.11973 0.12253 0.12390 0.13344 0.13562 0.13826 0.13985 0.14077 0.15062 0.15492 0.16068 0.16762 0.17005 0.17168 0.17454 0.17988 0.18048 0.18465 0.18750 0.19258 0.19371 0.19378 0.19530 0.19809 0.20304 0.20697 0.20852 0.21116 0.21265 0.21373 0.21713 0.21771 0.21907 0.22435 0.22816 0.23337 0.23604 0.23760 0.24047 0.24250 0.25023 0.25268 0.25533 0.25908 0.26152 0.26959 0.27050 0.27463 0.27552 0.28012 0.28033 0.28721 0.29075 0.29927 0.30033 0.30729 0.30787 0.31257 0.31523 0.31644 0.32240 0.32477 0.32760 0.32824 0.33802 0.34255 0.34623 0.35794 0.37414 0.38246 0.38664 0.38946 0.40233 0.41754 0.42651 0.43711 0.44830 0.46092 0.46359 0.47618 0.47873 0.48116 0.48720 0.49406 0.51883 0.51889 0.53047 0.53256 0.53293 0.53821 0.54010 0.54406 0.55248 0.55996 0.57438 0.57662 0.58816 0.59065 0.59468 0.60122 0.60770 0.61434 0.61992 0.62086 0.63350 0.63673 0.64003 0.64720 0.65137 0.65706 0.66125 0.67170 0.67531 0.68447 0.68715 0.68967 0.69949 0.70619 0.71069 0.72031 0.72760 0.72904 0.73772 0.75642 0.77686 0.78315 0.79689 0.79862 0.81448 0.81734 0.82354 0.82485 0.82936 0.83555 0.83676 0.84620 0.85870 0.86141 0.86281 0.87608 0.87820 0.88018 0.88047 0.88713 0.88943 0.89853 0.90343 0.90738 0.90870 0.91734 0.92368 0.92972 0.93507 0.93525 0.95744 0.95782 0.96652 0.97583 0.99218 0.99318 1.00040 1.00540 1.01446 1.01666 1.02356 1.03022 1.04267 1.04283 1.06025 1.07378 1.07829 1.08457 1.09735 1.10589 1.12599 1.12929 1.16104 1.17205 1.19198 1.20397 1.23799 1.25981 1.27221 1.28218 1.28816 1.28927 1.30511 1.31977 1.32630 1.33278 1.35583 1.39423 1.40343 1.46816 1.48445 1.48617 1.49859 1.50105 1.51742 1.51910 1.52707 1.53256 1.55972 1.56002 1.56767 1.58224 1.58725 1.58919 1.60162 1.62080 1.62401 1.64615 1.65898 1.66165 1.66609 1.68313 1.68754 1.69213 1.71614 1.73071 1.73392 1.74317 1.74663 1.75555 1.79852 1.81257 1.81658 1.83212 1.85333 1.88348 1.88694 1.88885 1.90250 1.90677 1.91658 1.92009 1.92674 1.93323 1.95492 1.96461 1.98084 1.98160 1.99271 1.99759 2.00746 2.02139 2.02236 2.03566 2.05497 2.05612 2.08782 2.15164 2.16288 2.19199 2.23213 2.23763 2.25434 2.27720 2.28506 2.30263 2.31455 2.32504 2.32639 2.33989 2.34048 2.37841 2.39100 2.39175 2.40030 2.40595 2.41229 2.43864 2.44690 2.48622 2.50749 2.52703 2.55846 2.56298 2.56668 2.57155 2.59352 2.59811 2.63868 2.65218 2.65465 2.67110 2.69231 2.69418 2.71245 2.72559 2.72684 2.73745 2.73974 2.75055 2.76127 2.76539 2.78037 2.78671 2.78820 2.80198 2.80743 2.82021 2.82094 2.83684 2.83846 2.84963 2.84989 2.86314 2.88499 2.89256 2.90972 2.93504 2.95867 3.00588 3.05035 3.05887 3.07144 3.08108 3.16397 3.18010 3.19724 3.20427 3.21810 3.23816 3.31634 3.33457 3.35401 3.37924 3.39018 3.39135 3.47349 3.51085 3.53248 3.54449 3.55461 3.61915 3.62919 3.66578 3.78805 3.81150 3.82363 3.82443 3.95271 3.97197 4.01844 4.02153 4.02537 4.04739 4.05795 4.07194 4.13400 4.13402 4.16372 4.26115 4.51299 4.51686 4.56382 4.63678 4.82505 4.82726 5.24967 5.69803 9.78457 9.83293 23.49474 23.56284 23.81005 23.87080 23.89486 23.90549 23.93813 23.95953 24.02541 24.03229 24.07404 24.07602 24.16905 24.17042 25.84479 25.88074 26.25590 26.29590 26.65272 26.72974 35.39322 35.56511 35.58222 35.59041 215.77962 215.83455 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.422789 0.422788 0.062398 0.062389 0.083347 0.083355 0.356501 0.356505 -0.376381 -0.376388 -0.025517 -0.025506 -0.159748 -0.159753 -0.596271 -0.596281 -0.208217 -0.208215 -0.262689 -0.262689 0.173093 0.173093 0.184604 0.184604 0.171164 0.171165 0.174930 0.174930 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 Cl N N N N C C C C C C C C C C C C C C 0.422789 0.422788 0.062398 0.062389 0.083347 0.083355 0.356501 0.356505 -0.376381 -0.376388 -0.025517 -0.025506 0.013345 0.013340 -0.411667 -0.411677 -0.037053 -0.037051 -0.087760 -0.087760 -0.00000 1.72760161e-06 -1.37858659e+00 -4.88155445e-02 4.47422886e+02 -1.90280266e-05 3.17773327e+02 3.35871146e-04 7.64660361e+00 1.63984182e+02 -9.5969 -0.8043 -0.0020 -0.0018 -0.0014 8.5081 22.9931 30.1798 44.6586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6686 29.5224 44.4721 79.7108 88.1878 109.2206 151.6910 179.5844 187.2422 212.1001 281.7585 284.3379 352.1162 356.8381 364.8842 378.6618 428.3443 461.1102 464.9765 473.6202 515.4464 528.7897 565.3730 626.7057 649.8322 664.3890 677.8670 715.0001 738.4103 739.6573 752.2302 770.1843 771.0497 843.6992 859.9366 883.9279 887.7896 975.1566 976.6487 978.2968 1011.7800 1011.9261 1030.5410 1042.8121 1051.5849 1055.1280 1090.2776 1098.3707 1142.9701 1148.1738 1154.7868 1189.0815 1189.1170 1272.8739 1290.7666 1296.0082 1313.7888 1339.7642 1342.5519 1412.0658 1452.3537 1462.8659 1489.4581 1499.1852 1509.1524 1514.4634 1601.1203 1601.7575 1630.5684 1631.6156 3179.5890 3179.5924 3189.9707 3189.9801 3199.8133 3199.8316 3205.3011 3205.3302 8.3442 10.1103 8.3692 7.4716 5.9177 7.5626 6.1965 10.7283 6.4922 7.0874 7.1998 8.9123 6.2947 11.9946 9.3489 5.4392 10.1661 6.3684 3.5966 4.4053 7.2984 4.5687 4.3237 6.4213 6.7112 8.0193 8.8698 7.6888 3.4397 3.6183 5.7390 1.3892 1.3389 9.8113 5.0398 1.4018 1.6322 2.1306 1.3795 2.9732 1.3298 1.3304 8.2504 8.0030 4.8710 3.8271 4.6272 2.2341 2.5554 1.6651 1.9057 1.0962 1.0977 2.2057 1.4884 4.0287 8.6061 7.2176 3.2202 3.9560 2.4272 2.2238 8.0600 6.7731 2.9593 3.0876 5.6683 5.7392 6.1063 6.1533 1.0877 1.0877 1.0908 1.0908 1.0947 1.0946 1.0974 1.0974 0.0021 0.0052 0.0098 0.0280 0.0271 0.0532 0.0840 0.2039 0.1341 0.1879 0.3368 0.4245 0.4598 0.8999 0.7334 0.4595 1.0990 0.7978 0.4581 0.5822 1.1425 0.7527 0.8143 1.4859 1.6698 2.0856 2.4013 2.3159 1.1050 1.1663 1.9133 0.4855 0.4690 4.1148 2.1958 0.6453 0.7580 1.1937 0.7752 1.6765 0.8020 0.8026 5.1624 5.1276 3.1737 2.5103 3.2407 1.5880 1.9669 1.2933 1.4973 0.9132 0.9145 2.1055 1.4611 3.9869 8.7520 7.6331 3.4197 4.6474 3.0165 2.8039 10.5352 8.9692 3.9711 4.1724 8.5615 8.6756 9.5654 9.6514 6.4787 6.4787 6.5400 6.5401 6.6035 6.6035 6.6430 6.6432 3.3455 0.0682 2.9155 0.7691 0.0259 1.8924 1.5902 0.8463 0.0027 0.4253 1.1433 0.0535 0.8712 5.2486 0.3783 5.4573 26.4090 0.1125 20.8871 4.2728 0.4518 1.5144 3.2188 52.8140 7.0189 11.0694 8.6321 55.9538 41.8744 9.1815 0.9476 0.0001 179.8340 4.8502 0.0000 0.3783 0.4069 14.8882 1.4268 53.8900 0.5229 0.0705 42.6977 0.4715 86.9411 17.2361 25.5542 31.6645 56.1922 3.0658 24.9400 2.5327 0.3447 8.8254 1.6897 4.7763 0.8972 0.7607 3.6096 574.6432 46.8459 82.9468 5.8611 28.4828 43.1728 18.0270 24.1829 0.6383 2.4373 135.6401 0.6762 1.9751 10.7536 1.0358 1.1754 6.4024 7.5016 1.3288 0.17 0.02 -0.02 -0.17 0.02 -0.02 0.00 0.15 -0.18 -0.00 0.15 -0.18 -0.00 0.09 -0.11 0.00 0.09 -0.11 0.01 0.01 -0.03 -0.01 0.01 -0.03 0.00 0.09 -0.11 -0.00 0.09 -0.11 0.08 -0.03 0.03 -0.08 -0.03 0.03 -0.06 -0.02 0.02 0.06 -0.02 0.02 0.08 -0.10 0.14 -0.08 -0.10 0.14 -0.06 -0.10 0.12 0.06 -0.10 0.12 0.01 -0.14 0.18 -0.01 -0.14 0.18 -0.11 0.01 -0.03 0.11 0.01 -0.03 0.14 -0.13 0.18 -0.14 -0.13 0.18 -0.11 -0.13 0.15 0.11 -0.13 0.15 0.01 -0.20 0.26 -0.01 -0.20 0.26 0.03 0.05 0.30 0.03 -0.05 -0.30 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.09 0.00 -0.01 -0.09 -0.02 0.00 -0.20 -0.02 -0.00 0.20 0.00 -0.00 0.05 0.00 0.00 -0.05 -0.02 -0.01 -0.25 -0.02 0.01 0.25 -0.01 -0.01 -0.12 -0.01 0.01 0.12 -0.03 0.01 -0.30 -0.03 -0.01 0.30 0.01 0.00 0.15 0.01 -0.00 -0.15 -0.03 -0.02 -0.38 -0.03 0.02 0.38 -0.01 -0.02 -0.15 -0.01 0.02 0.15 0.15 0.04 0.06 -0.15 0.04 0.06 -0.00 -0.07 0.24 0.00 -0.07 0.24 0.00 0.18 -0.02 -0.00 0.18 -0.02 0.00 0.02 0.04 -0.00 0.02 0.04 0.00 0.06 0.09 -0.00 0.06 0.09 0.06 -0.01 -0.01 -0.06 -0.01 -0.01 -0.05 -0.01 -0.02 0.05 -0.01 -0.02 0.05 -0.08 -0.14 -0.05 -0.08 -0.14 -0.05 -0.08 -0.14 0.05 -0.08 -0.14 0.00 -0.12 -0.21 -0.00 -0.12 -0.21 -0.09 0.02 0.02 0.09 0.02 0.02 0.09 -0.11 -0.18 -0.09 -0.11 -0.18 -0.10 -0.11 -0.19 0.10 -0.11 -0.19 -0.00 -0.17 -0.31 0.00 -0.17 -0.31 0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.00 0.26 -0.16 0.00 0.26 -0.16 0.00 -0.11 0.24 -0.00 -0.11 0.24 0.00 0.01 0.10 -0.00 0.01 0.10 -0.00 0.05 0.09 0.00 0.05 0.09 0.02 -0.01 -0.03 -0.02 -0.01 -0.03 -0.03 -0.01 0.14 0.03 -0.01 0.14 0.01 -0.04 -0.17 -0.01 -0.04 -0.17 -0.03 -0.04 0.02 0.03 -0.04 0.02 -0.01 -0.06 -0.15 0.01 -0.06 -0.15 -0.05 0.01 0.24 0.05 0.01 0.24 0.03 -0.06 -0.29 -0.03 -0.06 -0.29 -0.05 -0.05 0.05 0.05 -0.05 0.05 -0.02 -0.09 -0.27 0.02 -0.09 -0.27 -0.08 -0.07 0.08 -0.08 0.07 -0.08 0.06 -0.03 0.06 0.06 0.03 -0.06 -0.02 -0.03 0.07 -0.02 0.03 -0.07 0.03 -0.06 0.15 0.03 0.06 -0.15 0.03 -0.06 0.12 0.03 0.06 -0.12 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.06 -0.04 0.18 0.06 0.04 -0.18 -0.02 -0.00 -0.17 -0.02 0.00 0.17 0.06 0.00 0.02 0.06 -0.00 -0.02 0.02 0.02 -0.18 0.02 -0.02 0.18 0.10 -0.05 0.29 0.10 0.05 -0.29 -0.05 0.01 -0.30 -0.05 -0.01 0.30 0.09 0.02 0.03 0.09 -0.02 -0.03 0.02 0.05 -0.33 0.02 -0.05 0.33 0.15 0.14 0.02 0.15 -0.14 -0.02 0.03 0.05 0.02 0.03 -0.05 -0.02 -0.12 0.07 0.00 -0.12 -0.07 -0.00 -0.04 0.12 0.06 -0.04 -0.12 -0.06 -0.05 0.11 0.02 -0.05 -0.11 -0.02 0.03 0.07 -0.04 0.03 -0.07 0.04 -0.11 0.08 0.15 -0.11 -0.08 -0.15 0.02 -0.03 -0.15 0.02 0.03 0.15 -0.11 -0.01 0.08 -0.11 0.01 -0.08 -0.05 -0.07 -0.10 -0.05 0.07 0.10 -0.16 0.12 0.25 -0.16 -0.12 -0.25 0.08 -0.07 -0.26 0.08 0.07 0.26 -0.17 -0.05 0.16 -0.17 0.05 -0.16 -0.05 -0.13 -0.19 -0.05 0.13 0.19 -0.03 -0.00 0.13 0.03 -0.00 0.13 0.01 -0.05 -0.08 -0.01 -0.05 -0.08 -0.00 0.06 -0.19 0.00 0.06 -0.19 0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 -0.02 -0.10 -0.00 -0.02 -0.10 -0.02 -0.01 -0.08 0.02 -0.01 -0.08 0.03 -0.01 0.16 -0.03 -0.01 0.16 -0.02 0.00 -0.18 0.02 0.00 -0.18 0.03 0.02 0.19 -0.03 0.02 0.19 0.01 0.02 -0.06 -0.01 0.02 -0.06 0.05 -0.01 0.28 -0.05 -0.01 0.28 -0.04 0.01 -0.29 0.04 0.01 -0.29 0.05 0.03 0.35 -0.05 0.03 0.35 0.01 0.04 -0.11 -0.01 0.04 -0.11 -0.21 -0.08 0.01 0.21 -0.08 0.01 -0.01 0.12 -0.01 0.01 0.12 -0.01 -0.01 0.27 -0.11 0.01 0.27 -0.11 -0.08 -0.00 0.07 0.08 -0.00 0.07 -0.04 0.11 0.01 0.04 0.11 0.01 -0.09 -0.02 0.08 0.09 -0.02 0.08 -0.17 -0.05 0.00 0.17 -0.05 0.00 -0.10 -0.05 0.07 0.10 -0.05 0.07 -0.18 -0.09 -0.07 0.18 -0.09 -0.07 -0.16 -0.10 -0.02 0.16 -0.10 -0.02 -0.22 -0.02 -0.03 0.22 -0.02 -0.03 -0.06 -0.08 0.08 0.06 -0.08 0.08 -0.19 -0.10 -0.15 0.19 -0.10 -0.15 -0.16 -0.13 -0.06 0.16 -0.13 -0.06 0.02 -0.00 -0.12 0.02 0.00 0.12 0.08 0.01 0.08 0.08 -0.01 -0.08 -0.10 0.02 0.07 -0.10 -0.02 -0.07 -0.00 0.03 0.19 -0.00 -0.03 -0.19 -0.00 0.02 0.14 -0.00 -0.02 -0.14 0.01 0.02 0.19 0.01 -0.02 -0.19 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.17 0.01 -0.00 -0.17 -0.02 -0.01 -0.21 -0.02 0.01 0.21 -0.01 -0.01 -0.06 -0.01 0.01 0.06 -0.03 0.02 -0.07 -0.03 -0.02 0.07 0.02 0.00 0.22 0.02 -0.00 -0.22 -0.04 -0.02 -0.45 -0.04 0.02 0.45 -0.01 -0.03 -0.16 -0.01 0.03 0.16 -0.01 0.11 0.02 0.01 0.11 0.02 -0.01 -0.10 0.05 0.01 -0.10 0.05 0.00 -0.14 0.10 -0.00 -0.14 0.10 -0.09 0.06 -0.14 0.09 0.06 -0.14 -0.04 -0.01 -0.03 0.04 -0.01 -0.03 -0.07 0.05 -0.13 0.07 0.05 -0.13 -0.17 0.02 -0.06 0.17 0.02 -0.06 -0.08 -0.04 -0.08 0.08 -0.04 -0.08 -0.18 -0.05 0.10 0.18 -0.05 0.10 -0.14 -0.08 0.08 0.14 -0.08 0.08 -0.24 0.06 -0.06 0.24 0.06 -0.06 -0.01 -0.08 -0.08 0.01 -0.08 -0.08 -0.22 -0.07 0.24 0.22 -0.07 0.24 -0.14 -0.12 0.20 0.14 -0.12 0.20 0.06 0.12 -0.05 -0.06 0.12 -0.05 0.00 -0.10 -0.11 -0.00 -0.10 -0.11 -0.01 -0.07 -0.09 0.01 -0.07 -0.09 -0.06 -0.04 0.14 0.06 -0.04 0.14 -0.03 -0.13 -0.03 0.03 -0.13 -0.03 -0.11 0.01 0.18 0.11 0.01 0.18 -0.03 -0.02 0.17 0.03 -0.02 0.17 -0.12 0.01 0.12 0.12 0.01 0.12 -0.05 -0.00 -0.06 0.05 -0.00 -0.06 -0.10 0.02 -0.13 0.10 0.02 -0.13 -0.02 -0.02 0.24 0.02 -0.02 0.24 -0.13 0.01 0.12 0.13 0.01 0.12 -0.02 0.01 -0.20 0.02 0.01 -0.20 -0.10 0.05 -0.35 0.10 0.05 -0.35 0.17 0.09 -0.02 0.17 -0.09 0.02 -0.20 -0.14 0.05 -0.20 0.14 -0.05 -0.02 -0.11 0.02 -0.02 0.11 -0.02 -0.07 -0.14 0.02 -0.07 0.14 -0.02 -0.09 -0.21 0.05 -0.09 0.21 -0.05 -0.13 -0.07 0.01 -0.13 0.07 -0.01 0.09 -0.06 0.02 0.09 0.06 -0.02 -0.14 0.03 0.00 -0.14 -0.03 -0.00 0.10 0.08 -0.00 0.10 -0.08 0.00 0.00 0.13 -0.01 0.00 -0.13 0.01 0.20 -0.12 0.03 0.20 0.12 -0.03 -0.24 0.09 0.00 -0.24 -0.09 -0.00 0.18 0.12 -0.01 0.18 -0.12 0.01 0.00 0.24 -0.02 0.00 -0.24 0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.10 0.15 -0.24 -0.10 -0.15 0.24 0.08 -0.11 0.03 0.08 0.11 -0.03 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.03 -0.16 -0.01 -0.03 0.16 0.00 0.00 0.10 0.00 -0.00 -0.10 0.00 0.01 0.18 0.00 -0.01 -0.18 0.00 0.02 0.13 0.00 -0.02 -0.13 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.01 -0.15 -0.00 -0.01 0.15 0.02 0.01 0.32 0.02 -0.01 -0.32 -0.01 0.03 0.21 -0.01 -0.03 -0.21 0.01 0.02 -0.07 0.01 -0.02 0.07 -0.01 0.01 -0.36 -0.01 -0.01 0.36 -0.07 0.19 -0.02 -0.07 -0.19 0.02 0.12 0.09 -0.10 0.12 -0.09 0.10 0.18 -0.26 0.27 0.18 0.26 -0.27 0.05 -0.03 0.03 0.05 0.03 -0.03 0.13 -0.12 0.14 0.13 0.12 -0.14 -0.06 0.05 -0.03 -0.06 -0.05 0.03 -0.03 -0.07 -0.08 -0.03 0.07 0.08 -0.07 -0.06 -0.06 -0.07 0.06 0.06 -0.05 -0.13 0.01 -0.05 0.13 -0.01 -0.11 -0.10 0.08 -0.11 0.10 -0.08 -0.11 -0.03 -0.13 -0.11 0.03 0.13 0.02 -0.11 -0.10 0.02 0.11 0.10 -0.04 -0.12 0.03 -0.04 0.12 -0.03 -0.10 -0.07 0.19 -0.10 0.07 -0.19 0.07 -0.13 0.01 0.07 0.13 -0.01 -0.04 0.22 -0.11 -0.04 -0.22 0.11 -0.20 -0.13 0.24 -0.20 0.13 -0.24 -0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.10 0.07 0.10 -0.10 -0.07 -0.10 0.04 -0.04 -0.07 0.04 0.04 0.07 0.01 0.06 -0.14 0.01 -0.06 0.14 0.05 0.03 -0.11 0.05 -0.03 0.11 0.03 0.10 0.01 0.03 -0.10 -0.01 0.08 0.07 0.10 0.08 -0.07 -0.10 0.06 0.02 -0.24 0.06 -0.02 0.24 -0.02 0.06 -0.19 -0.02 -0.06 0.19 0.02 0.09 0.06 0.02 -0.09 -0.06 0.08 0.06 0.26 0.08 -0.06 -0.26 -0.08 -0.01 -0.00 0.08 -0.01 -0.00 0.01 -0.08 0.03 -0.01 -0.08 0.03 -0.00 -0.10 -0.01 0.00 -0.10 -0.01 0.06 0.13 -0.05 -0.06 0.13 -0.05 0.03 0.06 -0.13 -0.03 0.06 -0.13 0.14 0.09 0.04 -0.14 0.09 0.04 -0.02 0.10 0.12 0.02 0.10 0.12 0.17 -0.01 0.10 -0.17 -0.01 0.10 -0.03 -0.03 -0.01 0.03 -0.03 -0.01 0.07 -0.09 -0.10 -0.07 -0.09 -0.10 -0.09 0.15 0.24 0.09 0.15 0.24 0.25 -0.05 0.20 -0.25 -0.05 0.20 -0.13 -0.08 -0.03 0.13 -0.08 -0.03 0.06 -0.20 -0.24 -0.06 -0.20 -0.24 -0.14 0.22 -0.02 0.14 0.22 -0.02 0.01 0.03 -0.02 -0.01 0.03 -0.02 0.01 0.03 -0.04 -0.01 0.03 -0.04 0.10 -0.06 0.10 -0.10 -0.06 0.10 0.05 -0.08 0.09 -0.05 -0.08 0.09 0.03 0.03 0.01 -0.03 0.03 0.01 0.14 -0.08 -0.06 -0.14 -0.08 -0.06 0.06 -0.13 -0.06 -0.06 -0.13 -0.06 0.15 -0.19 -0.01 -0.15 -0.19 -0.01 0.10 -0.16 0.08 -0.10 -0.16 0.08 0.09 -0.06 -0.17 -0.09 -0.06 -0.17 0.15 -0.19 -0.15 -0.15 -0.19 -0.15 0.13 -0.21 -0.05 -0.13 -0.21 -0.05 0.10 -0.09 0.16 -0.10 -0.09 0.16 0.08 -0.09 -0.01 0.08 0.09 0.01 0.13 0.02 -0.03 0.13 -0.02 0.03 0.13 0.03 -0.03 0.13 -0.03 0.03 -0.01 -0.02 0.05 -0.01 0.02 -0.05 0.09 0.03 -0.04 0.09 -0.03 0.04 -0.08 -0.01 0.17 -0.08 0.01 -0.17 -0.09 -0.04 -0.09 -0.09 0.04 0.09 -0.13 0.08 -0.07 -0.13 -0.08 0.07 -0.11 0.07 0.09 -0.11 -0.07 -0.09 -0.16 0.10 -0.02 -0.16 -0.10 0.02 -0.10 -0.05 -0.28 -0.10 0.05 0.28 -0.17 0.09 -0.29 -0.17 -0.09 0.29 -0.02 0.12 0.14 -0.02 -0.12 -0.14 -0.17 0.10 -0.11 -0.17 -0.10 0.11 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 0.00 -0.04 -0.02 -0.00 -0.04 -0.02 -0.01 -0.03 -0.03 0.01 -0.03 -0.03 0.00 0.05 0.10 -0.00 0.05 0.10 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 0.04 0.04 0.22 -0.04 0.04 0.22 -0.03 0.04 -0.13 0.03 0.04 -0.13 0.03 0.01 -0.11 -0.03 0.01 -0.11 -0.03 0.03 0.11 0.03 0.03 0.11 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.05 -0.41 0.06 0.05 -0.41 0.03 -0.01 -0.41 -0.03 -0.01 -0.41 -0.06 0.01 0.14 0.06 0.01 0.14 0.00 -0.05 -0.11 -0.00 -0.05 -0.11 0.04 -0.05 0.02 0.04 0.05 -0.02 0.09 0.01 0.03 0.09 -0.01 -0.03 0.04 0.01 0.04 0.04 -0.01 -0.04 -0.01 -0.01 -0.07 -0.01 0.01 0.07 0.04 0.01 0.05 0.04 -0.01 -0.05 -0.04 -0.02 -0.24 -0.04 0.02 0.24 -0.05 -0.01 0.12 -0.05 0.01 -0.12 -0.05 0.05 0.08 -0.05 -0.05 -0.08 -0.06 0.03 -0.12 -0.06 -0.03 0.12 -0.08 0.05 0.03 -0.08 -0.05 -0.03 -0.04 -0.00 0.38 -0.04 0.00 -0.38 -0.06 0.07 0.36 -0.06 -0.07 -0.36 -0.02 0.05 -0.16 -0.02 -0.05 0.16 -0.08 0.05 0.17 -0.08 -0.05 -0.17 0.01 -0.07 -0.00 0.01 0.07 0.00 -0.08 -0.17 0.08 -0.08 0.17 -0.08 0.08 -0.16 0.07 0.08 0.16 -0.07 -0.01 0.13 -0.09 -0.01 -0.13 0.09 0.00 -0.18 0.06 0.00 0.18 -0.06 0.11 0.10 0.03 0.11 -0.10 -0.03 -0.11 0.16 -0.02 -0.11 -0.16 0.02 0.13 0.07 0.04 0.13 -0.07 -0.04 -0.13 0.08 0.06 -0.13 -0.08 -0.06 0.01 -0.01 -0.07 0.01 0.01 0.07 -0.16 0.19 0.02 -0.16 -0.19 -0.02 0.18 0.04 0.07 0.18 -0.04 -0.07 -0.23 0.04 0.16 -0.23 -0.04 -0.16 0.00 -0.17 -0.16 0.00 0.17 0.16 0.00 -0.03 0.01 -0.00 -0.03 0.01 0.01 -0.05 -0.06 -0.01 -0.05 -0.06 -0.01 -0.02 -0.06 0.01 -0.02 -0.06 -0.00 0.07 0.18 0.00 0.07 0.18 -0.00 -0.09 0.05 0.00 -0.09 0.05 0.05 0.04 -0.11 -0.05 0.04 -0.11 -0.05 0.08 0.07 0.05 0.08 0.07 0.06 0.02 -0.09 -0.06 0.02 -0.09 -0.07 0.04 -0.15 0.07 0.04 -0.15 0.01 0.00 0.16 -0.01 0.00 0.16 -0.07 0.10 0.04 0.07 0.10 0.04 0.08 0.01 -0.13 -0.08 0.01 -0.13 -0.12 0.00 -0.36 0.12 0.00 -0.36 0.01 -0.06 0.39 -0.01 -0.06 0.39 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.05 -0.05 -0.08 -0.05 0.05 0.08 0.05 -0.04 -0.09 0.05 0.04 0.09 0.01 0.03 0.19 0.01 -0.03 -0.19 -0.00 -0.05 -0.08 -0.00 0.05 0.08 0.03 0.03 -0.01 0.03 -0.03 0.01 -0.03 0.04 0.08 -0.03 -0.04 -0.08 0.03 0.02 -0.12 0.03 -0.02 0.12 -0.04 0.02 -0.14 -0.04 -0.02 0.14 0.00 0.00 0.16 0.00 -0.00 -0.16 -0.05 0.05 -0.02 -0.05 -0.05 0.02 0.04 -0.00 -0.27 0.04 0.00 0.27 -0.07 -0.00 -0.40 -0.07 0.00 0.40 0.00 -0.03 0.32 0.00 0.03 -0.32 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.11 0.01 -0.01 -0.11 0.01 0.09 -0.03 -0.01 0.09 -0.03 -0.07 0.06 -0.07 0.07 0.06 -0.07 -0.04 -0.24 0.27 0.04 -0.24 0.27 0.01 0.02 -0.06 -0.01 0.02 -0.06 -0.02 0.14 -0.08 0.02 0.14 -0.08 0.04 -0.04 0.09 -0.04 -0.04 0.09 -0.03 0.05 0.09 0.03 0.05 0.09 0.07 -0.04 -0.11 -0.07 -0.04 -0.11 -0.01 0.13 0.03 0.01 0.13 0.03 0.05 -0.02 0.28 -0.05 -0.02 0.28 -0.15 -0.01 0.32 0.15 -0.01 0.32 0.07 -0.08 -0.14 -0.07 -0.08 -0.14 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.04 -0.01 0.00 -0.04 -0.01 -0.02 0.02 0.05 0.02 0.02 0.05 -0.15 0.08 -0.00 0.15 0.08 -0.00 -0.10 0.08 -0.09 0.10 0.08 -0.09 -0.14 -0.03 0.04 0.14 -0.03 0.04 0.09 0.23 0.03 -0.09 0.23 0.03 -0.14 -0.23 -0.02 0.14 -0.23 -0.02 0.11 -0.00 -0.04 -0.11 -0.00 -0.04 0.16 -0.06 0.04 -0.16 -0.06 0.04 0.12 0.21 0.01 -0.12 0.21 0.01 -0.23 -0.19 -0.11 0.23 -0.19 -0.11 -0.11 -0.12 -0.11 0.11 -0.12 -0.11 0.16 0.14 0.04 -0.16 0.14 0.04 0.02 -0.05 0.00 0.02 0.05 -0.00 0.20 -0.10 -0.11 0.20 0.10 0.11 -0.10 -0.11 -0.08 -0.10 0.11 0.08 -0.07 0.12 -0.02 -0.07 -0.12 0.02 0.01 -0.07 -0.06 0.01 0.07 0.06 -0.15 0.05 -0.02 -0.15 -0.05 0.02 0.09 0.23 -0.02 0.09 -0.23 0.02 -0.18 -0.19 0.03 -0.18 0.19 -0.03 0.09 -0.05 0.01 0.09 0.05 -0.01 0.05 -0.06 -0.02 0.05 0.06 0.02 0.06 0.26 -0.01 0.06 -0.26 0.01 -0.19 -0.18 0.07 -0.19 0.18 -0.07 -0.10 -0.15 0.05 -0.10 0.15 -0.05 0.05 0.16 -0.02 0.05 -0.16 0.02 0.01 -0.03 0.00 0.01 0.03 -0.00 -0.18 0.13 0.15 -0.18 -0.13 -0.15 0.27 0.16 0.12 0.27 -0.16 -0.12 -0.06 0.08 -0.04 -0.06 -0.08 0.04 0.00 0.08 0.08 0.00 -0.08 -0.08 -0.10 0.03 0.07 -0.10 -0.03 -0.07 0.05 0.19 0.05 0.05 -0.19 -0.05 -0.12 -0.14 -0.03 -0.12 0.14 0.03 0.05 -0.01 -0.05 0.05 0.01 0.05 0.06 -0.04 0.06 0.06 0.04 -0.06 0.03 0.22 0.09 0.03 -0.22 -0.09 -0.15 -0.14 -0.16 -0.15 0.14 0.16 -0.11 -0.10 -0.12 -0.11 0.10 0.12 0.06 0.11 0.05 0.06 -0.11 -0.05 0.04 -0.08 0.01 -0.04 -0.08 0.01 0.01 0.06 0.04 -0.01 0.06 0.04 0.01 -0.05 -0.07 -0.01 -0.05 -0.07 0.15 0.13 -0.01 -0.15 0.13 -0.01 0.13 -0.05 0.05 -0.13 -0.05 0.05 -0.08 0.22 -0.03 0.08 0.22 -0.03 0.13 0.11 -0.01 -0.13 0.11 -0.01 -0.15 0.01 0.01 0.15 0.01 0.01 0.10 -0.19 0.02 -0.10 -0.19 0.02 -0.22 -0.04 -0.01 0.22 -0.04 -0.01 -0.09 0.24 -0.04 0.09 0.24 -0.04 0.05 -0.10 0.05 -0.05 -0.10 0.05 0.13 -0.17 0.02 -0.13 -0.17 0.02 -0.22 0.19 -0.02 0.22 0.19 -0.02 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.20 0.00 0.01 0.20 -0.01 0.05 -0.06 0.01 0.05 -0.06 -0.01 -0.02 -0.19 0.01 -0.02 -0.19 -0.00 0.01 -0.05 0.00 0.01 -0.05 -0.01 -0.01 0.09 0.01 -0.01 0.09 0.00 0.01 0.11 -0.00 0.01 0.11 0.01 -0.00 -0.07 -0.01 -0.00 -0.07 -0.02 -0.01 -0.51 0.02 -0.01 -0.51 -0.02 0.00 0.17 0.02 0.00 0.17 -0.01 -0.01 -0.14 0.01 -0.01 -0.14 0.01 0.00 -0.29 -0.01 0.00 -0.29 0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.02 0.02 0.04 0.02 -0.02 -0.07 -0.03 0.02 -0.07 0.03 -0.02 0.01 -0.01 -0.20 0.01 0.01 0.20 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 0.02 0.19 0.01 -0.02 -0.19 0.01 -0.03 0.06 0.01 0.03 -0.06 0.00 0.02 -0.09 0.00 -0.02 0.09 0.01 -0.03 -0.11 0.01 0.03 0.11 -0.03 0.01 0.07 -0.03 -0.01 -0.07 0.02 -0.02 0.50 0.02 0.02 -0.50 0.02 0.00 -0.17 0.02 -0.00 0.17 0.05 0.00 0.13 0.05 -0.00 -0.13 -0.02 0.02 0.28 -0.02 -0.02 -0.28 -0.03 0.05 -0.01 -0.03 -0.05 0.01 0.10 -0.01 -0.03 0.10 0.01 0.03 0.06 0.01 -0.01 0.06 -0.01 0.01 -0.14 -0.08 0.00 -0.14 0.08 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.19 0.04 -0.01 0.19 -0.04 -0.11 0.01 -0.01 -0.11 -0.01 0.01 0.04 -0.11 -0.02 0.04 0.11 0.02 -0.10 0.20 -0.03 -0.10 -0.20 0.03 0.22 0.01 -0.02 0.22 -0.01 0.02 0.08 -0.10 0.19 0.08 0.10 -0.19 -0.17 0.02 0.09 -0.17 -0.02 -0.09 -0.23 0.13 0.20 -0.23 -0.13 -0.20 0.22 -0.12 0.18 0.22 0.12 -0.18 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.01 0.02 0.03 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.02 -0.02 -0.01 -0.01 -0.07 -0.01 0.01 0.07 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.01 0.05 -0.01 0.01 -0.05 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.01 0.02 0.03 -0.01 -0.02 -0.03 0.02 0.01 0.06 0.02 -0.01 -0.06 -0.00 -0.02 -0.18 -0.00 0.02 0.18 -0.03 -0.01 -0.34 -0.03 0.01 0.34 -0.02 0.00 -0.42 -0.02 -0.00 0.42 0.01 -0.02 -0.39 0.01 0.02 0.39 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.08 -0.00 0.00 0.08 0.00 0.02 -0.03 -0.00 0.02 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.00 -0.06 -0.00 -0.00 -0.06 0.01 0.01 0.17 -0.01 0.01 0.17 0.00 0.02 0.34 -0.00 0.02 0.34 0.00 0.01 0.42 -0.00 0.01 0.42 0.01 0.02 0.40 -0.01 0.02 0.40 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.05 -0.26 -0.21 -0.05 -0.26 -0.21 0.01 0.23 0.26 -0.01 0.23 0.26 -0.01 0.03 0.02 0.01 0.03 0.02 -0.18 0.03 -0.07 0.18 0.03 -0.07 0.04 0.09 -0.01 -0.04 0.09 -0.01 0.07 -0.04 0.01 -0.07 -0.04 0.01 0.06 0.12 -0.02 -0.06 0.12 -0.02 0.09 -0.15 0.01 -0.09 -0.15 0.01 -0.12 -0.00 -0.01 0.12 -0.00 -0.01 -0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.21 0.05 0.09 -0.21 0.05 0.09 0.23 -0.08 -0.01 -0.23 -0.08 -0.01 -0.12 0.05 0.07 0.12 0.05 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.10 -0.16 -0.01 -0.10 0.16 -0.01 0.14 -0.12 -0.01 -0.14 0.12 0.00 -0.01 -0.03 0.00 0.01 0.03 0.02 -0.21 0.22 0.02 0.21 -0.22 0.01 0.02 -0.02 0.01 -0.02 0.02 -0.00 0.02 -0.05 -0.00 -0.02 0.05 0.02 0.02 0.06 0.02 -0.02 -0.06 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.03 0.02 0.04 0.34 0.02 -0.04 -0.34 0.03 -0.02 -0.38 0.03 0.02 0.38 -0.04 -0.00 0.09 -0.04 0.00 -0.09 -0.02 -0.06 -0.23 -0.02 0.06 0.23 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.04 0.00 -0.00 0.04 0.00 0.00 0.07 -0.00 0.00 0.07 -0.00 -0.01 -0.08 0.00 -0.01 -0.08 -0.00 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.03 -0.01 -0.40 0.03 -0.01 -0.40 0.01 0.03 0.47 -0.01 0.03 0.47 -0.01 -0.01 -0.27 0.01 -0.01 -0.27 0.01 0.01 0.17 -0.01 0.01 0.17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.01 0.02 -0.03 0.01 -0.03 0.02 0.01 0.03 -0.02 0.00 0.00 0.06 0.00 -0.00 -0.06 -0.00 0.05 -0.05 -0.00 -0.05 0.05 -0.00 -0.00 -0.04 -0.00 0.00 0.04 -0.00 -0.01 -0.07 -0.00 0.01 0.07 -0.00 0.00 0.08 -0.00 -0.00 -0.08 0.00 -0.00 -0.04 0.00 0.00 0.04 -0.00 0.00 0.02 -0.00 -0.00 -0.02 0.02 0.01 0.38 0.02 -0.01 -0.38 -0.02 -0.03 -0.46 -0.02 0.03 0.46 0.01 0.01 0.29 0.01 -0.01 -0.29 -0.00 0.00 -0.15 -0.00 -0.00 0.15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.04 -0.03 0.09 -0.04 -0.03 0.09 -0.03 -0.03 -0.09 -0.03 -0.03 -0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.09 0.06 0.01 0.09 0.06 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.08 0.00 -0.01 -0.08 -0.00 -0.00 -0.06 0.00 -0.00 -0.06 0.01 -0.01 0.05 -0.01 -0.01 0.05 0.00 0.00 0.05 -0.00 0.00 0.05 0.03 -0.01 0.42 -0.03 -0.01 0.42 0.02 0.01 0.34 -0.02 0.01 0.34 0.02 -0.01 -0.25 -0.02 -0.01 -0.25 -0.00 0.01 -0.30 0.00 0.01 -0.30 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.08 0.00 0.00 0.08 -0.00 -0.01 -0.06 -0.00 0.01 0.06 0.00 0.00 0.05 0.00 -0.00 -0.05 -0.00 0.00 0.05 -0.00 -0.00 -0.05 0.04 0.00 0.44 0.04 -0.00 -0.44 0.02 0.01 0.35 0.02 -0.01 -0.35 -0.00 -0.01 -0.26 -0.00 0.01 0.26 -0.01 -0.01 -0.31 -0.01 0.01 0.31 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 0.04 0.04 -0.14 0.04 0.04 -0.13 0.04 0.05 0.13 0.04 0.05 0.01 -0.00 0.02 -0.01 -0.00 0.02 0.02 -0.11 -0.10 -0.02 -0.11 -0.10 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.08 -0.01 0.01 -0.08 -0.00 -0.01 -0.06 0.00 -0.01 -0.06 -0.02 0.02 0.04 0.02 0.02 0.04 -0.01 -0.00 0.05 0.01 -0.00 0.05 0.04 0.02 0.40 -0.04 0.02 0.40 0.02 -0.00 0.33 -0.02 -0.00 0.33 -0.04 0.00 -0.24 0.04 0.00 -0.24 -0.02 -0.05 -0.29 0.02 -0.05 -0.29 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.04 0.00 0.00 0.03 0.00 -0.00 -0.03 0.00 0.00 0.08 0.00 -0.00 -0.08 -0.00 -0.00 -0.08 -0.00 0.00 0.08 0.02 0.00 0.22 0.02 -0.00 -0.22 -0.01 -0.01 -0.21 -0.01 0.01 0.21 -0.01 -0.01 -0.43 -0.01 0.01 0.43 0.01 0.01 0.45 0.01 -0.01 -0.45 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 0.00 0.00 0.03 -0.00 0.00 0.03 0.00 0.00 0.08 -0.00 0.00 0.08 -0.00 -0.00 -0.08 0.00 -0.00 -0.08 0.02 0.00 0.22 -0.02 0.00 0.22 -0.01 -0.01 -0.21 0.01 -0.01 -0.21 -0.01 -0.01 -0.43 0.01 -0.01 -0.43 0.01 0.01 0.45 -0.01 0.01 0.45 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.07 -0.11 -0.09 -0.07 -0.11 -0.09 0.10 0.08 0.09 -0.10 0.08 0.09 0.23 0.02 -0.01 -0.23 0.02 -0.01 0.20 0.03 -0.00 -0.20 0.03 -0.00 -0.05 0.17 -0.01 0.05 0.17 -0.01 -0.06 -0.13 0.01 0.06 -0.13 0.01 -0.12 -0.21 0.02 0.12 -0.21 0.02 -0.10 0.21 -0.01 0.10 0.21 -0.01 0.10 -0.00 -0.00 -0.10 -0.00 -0.00 -0.00 -0.16 -0.05 0.00 -0.16 -0.05 -0.04 -0.27 0.01 0.04 -0.27 0.01 -0.03 0.26 0.02 0.03 0.26 0.02 0.09 0.00 0.00 -0.09 0.00 0.00 -0.01 0.03 -0.00 -0.01 -0.03 0.00 0.06 -0.05 -0.04 0.06 0.05 0.04 0.05 0.04 0.05 0.05 -0.04 -0.05 -0.16 -0.04 0.00 -0.16 0.04 -0.00 -0.09 0.01 -0.01 -0.09 -0.01 0.01 0.12 -0.30 0.02 0.12 0.30 -0.02 0.13 0.22 -0.01 0.13 -0.22 0.01 0.09 0.14 -0.01 0.09 -0.14 0.01 0.05 -0.11 0.00 0.05 0.11 -0.00 -0.22 -0.01 0.01 -0.22 0.01 -0.01 0.16 0.21 -0.01 0.16 -0.21 0.01 0.02 0.17 -0.01 0.02 -0.17 0.01 -0.03 -0.15 0.01 -0.03 0.15 -0.01 -0.22 -0.10 0.00 -0.22 0.10 -0.00 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.02 -0.01 0.02 0.02 -0.05 -0.01 -0.02 0.05 -0.01 -0.02 -0.04 0.05 0.00 0.04 0.05 0.00 -0.04 -0.03 -0.00 0.04 -0.03 -0.00 -0.10 0.17 -0.01 0.10 0.17 -0.01 -0.14 -0.15 0.00 0.14 -0.15 0.00 -0.01 0.09 -0.01 0.01 0.09 -0.01 0.04 -0.13 0.01 -0.04 -0.13 0.01 0.23 0.04 -0.00 -0.23 0.04 -0.00 -0.34 -0.04 0.04 0.34 -0.04 0.04 -0.16 0.20 0.01 0.16 0.20 0.01 -0.04 -0.20 -0.01 0.04 -0.20 -0.01 0.25 0.20 -0.02 -0.25 0.20 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.05 0.05 -0.03 -0.05 -0.05 -0.04 -0.04 -0.05 -0.04 0.04 0.05 0.10 -0.03 -0.01 0.10 0.03 0.01 0.05 0.00 -0.00 0.05 -0.00 0.00 0.06 -0.04 0.00 0.06 0.04 -0.00 0.09 0.05 -0.00 0.09 -0.05 0.00 -0.02 -0.15 0.01 -0.02 0.15 -0.01 -0.06 0.18 -0.01 -0.06 -0.18 0.01 -0.16 -0.03 0.00 -0.16 0.03 -0.00 0.30 -0.06 -0.03 0.30 0.06 0.03 0.21 -0.30 -0.00 0.21 0.30 0.00 0.09 0.28 -0.00 0.09 -0.28 0.00 -0.17 -0.17 0.02 -0.17 0.17 -0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.18 0.15 -0.02 -0.18 -0.15 -0.02 -0.16 -0.18 -0.02 0.16 0.18 0.06 -0.01 -0.01 0.06 0.01 0.01 0.06 -0.02 0.02 0.06 0.02 -0.02 0.02 -0.10 0.01 0.02 0.10 -0.01 -0.02 0.05 -0.01 -0.02 -0.05 0.01 -0.03 0.06 -0.00 -0.03 -0.06 0.00 -0.01 -0.07 0.01 -0.01 0.07 -0.01 0.04 0.02 -0.00 0.04 -0.02 0.00 -0.25 0.20 0.05 -0.25 -0.20 -0.05 -0.32 0.23 0.00 -0.32 -0.23 -0.00 -0.22 -0.19 -0.01 -0.22 0.19 0.01 0.05 0.11 -0.00 0.05 -0.11 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.04 0.03 0.03 0.04 0.03 0.03 -0.04 -0.03 -0.03 0.04 -0.03 -0.03 -0.08 0.01 0.00 0.08 0.01 0.00 -0.10 -0.01 -0.00 0.10 -0.01 -0.00 -0.03 0.13 -0.01 0.03 0.13 -0.01 0.02 -0.06 0.00 -0.02 -0.06 0.00 0.04 -0.05 0.00 -0.04 -0.05 0.00 0.02 0.07 -0.00 -0.02 0.07 -0.00 -0.04 -0.02 0.00 0.04 -0.02 0.00 0.25 -0.21 -0.02 -0.25 -0.21 -0.02 0.38 -0.25 -0.00 -0.38 -0.25 -0.00 0.27 0.21 -0.00 -0.27 0.21 -0.00 -0.04 -0.14 0.01 0.04 -0.14 0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 0.04 0.07 0.06 0.04 -0.07 -0.06 0.04 -0.05 -0.06 0.04 0.05 0.06 -0.11 -0.03 0.00 -0.11 0.03 -0.00 -0.06 -0.00 -0.00 -0.06 0.00 0.00 -0.10 0.09 -0.00 -0.10 -0.09 0.00 0.05 -0.01 0.00 0.05 0.01 -0.00 0.06 0.07 -0.00 0.06 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.00 0.00 0.05 -0.00 0.37 -0.21 -0.02 0.37 0.21 0.02 0.20 -0.00 -0.01 0.20 0.00 0.01 -0.04 -0.02 0.01 -0.04 0.02 -0.01 0.00 -0.45 0.02 0.00 0.45 -0.02 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.05 -0.00 0.00 0.05 -0.00 -0.02 -0.00 0.02 0.02 -0.00 0.02 0.08 -0.05 0.00 -0.08 -0.05 0.00 -0.07 -0.02 -0.00 0.07 -0.02 -0.00 -0.01 -0.08 0.00 0.01 -0.08 0.00 0.04 -0.01 -0.00 -0.04 -0.01 -0.00 -0.02 0.05 -0.00 0.02 0.05 -0.00 -0.30 0.12 0.02 0.30 0.12 0.02 0.08 -0.14 0.00 -0.08 -0.14 0.00 0.32 0.15 -0.01 -0.32 0.15 -0.01 -0.03 0.46 -0.02 0.03 0.46 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.04 0.03 0.03 -0.04 -0.03 0.04 -0.04 -0.05 0.04 0.04 0.05 -0.09 0.04 0.00 -0.09 -0.04 -0.00 -0.06 -0.01 0.02 -0.06 0.01 -0.02 0.03 -0.00 -0.00 0.03 0.00 0.00 -0.06 -0.03 0.00 -0.06 0.03 -0.00 0.03 -0.05 0.00 0.03 0.05 -0.00 0.06 -0.01 -0.00 0.06 0.01 0.00 -0.03 0.03 -0.00 -0.03 -0.03 0.00 -0.16 0.02 0.01 -0.16 -0.02 -0.01 0.27 -0.20 0.00 0.27 0.20 -0.00 0.43 0.19 -0.01 0.43 -0.19 0.01 -0.03 0.33 -0.01 -0.03 -0.33 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.00 0.04 -0.01 0.00 -0.00 0.04 -0.00 0.00 0.04 -0.00 0.20 -0.12 -0.01 -0.20 -0.12 -0.01 0.22 -0.13 -0.01 -0.23 -0.13 -0.01 -0.38 -0.20 0.02 0.39 -0.21 0.02 -0.00 0.43 -0.01 0.00 0.43 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.02 0.01 -0.00 0.02 -0.01 0.00 0.02 0.01 -0.00 -0.03 -0.01 0.00 -0.03 0.01 -0.00 -0.00 0.04 -0.00 -0.00 -0.04 0.00 0.20 -0.12 -0.01 0.20 0.12 0.01 0.23 -0.13 -0.01 0.23 0.13 0.01 -0.38 -0.20 0.02 -0.38 0.20 -0.02 -0.00 0.43 -0.01 -0.00 -0.43 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.03 -0.03 -0.07 -0.03 -0.03 -0.08 -0.03 -0.03 0.08 -0.03 -0.03 -0.01 0.13 -0.02 0.01 0.13 -0.02 -0.01 0.07 0.08 0.01 0.07 0.08 0.05 -0.02 0.00 -0.05 -0.02 0.00 0.03 -0.05 0.01 -0.03 -0.05 0.01 -0.00 -0.03 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.03 -0.02 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 0.39 -0.28 -0.03 -0.39 -0.28 -0.03 -0.41 0.20 0.00 0.41 0.20 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.10 0.00 0.02 0.10 -0.00 0.02 -0.00 -0.02 0.02 0.00 0.02 -0.08 -0.01 0.00 -0.08 0.01 -0.00 0.01 0.03 -0.00 0.01 -0.03 0.00 0.02 0.03 -0.00 0.02 -0.03 0.00 0.01 0.02 -0.00 0.01 -0.02 0.00 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.40 0.28 0.02 -0.40 -0.28 -0.02 0.43 -0.21 -0.01 0.43 0.21 0.01 -0.05 -0.01 -0.00 -0.05 0.01 0.00 0.02 -0.08 0.00 0.02 0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.03 -0.03 -0.11 -0.03 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.07 0.08 -0.01 0.07 0.08 -0.01 0.12 0.07 0.06 -0.12 0.07 0.06 -0.20 -0.10 0.01 0.20 -0.10 0.01 0.07 -0.03 0.00 -0.07 -0.03 0.00 0.12 0.00 -0.00 -0.12 0.00 -0.00 -0.05 -0.05 0.00 0.05 -0.05 0.00 0.02 0.10 -0.00 -0.02 0.10 -0.00 -0.19 0.13 -0.01 0.19 0.13 -0.01 0.45 -0.18 -0.02 -0.45 -0.18 -0.02 0.17 0.06 -0.01 -0.17 0.06 -0.01 0.02 -0.21 0.01 -0.02 -0.21 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.02 -0.04 0.02 0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 0.28 -0.01 0.02 -0.28 0.01 0.06 0.01 0.03 0.06 -0.01 -0.03 -0.24 -0.16 0.02 -0.24 0.16 -0.02 0.18 -0.11 -0.00 0.18 0.11 0.00 0.19 -0.10 0.00 0.19 0.10 -0.00 -0.17 -0.10 0.01 -0.17 0.10 -0.01 0.01 0.21 -0.01 0.01 -0.21 0.01 -0.12 0.07 0.01 -0.12 -0.07 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 0.20 0.11 -0.01 0.20 -0.11 0.01 0.00 -0.29 0.02 0.00 0.29 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.20 -0.06 -0.05 -0.20 -0.06 -0.05 -0.04 -0.04 -0.04 0.04 -0.04 -0.04 -0.13 -0.18 -0.02 0.13 -0.18 -0.02 0.14 0.15 0.12 -0.14 0.15 0.12 0.07 0.05 -0.01 -0.07 0.05 -0.01 -0.16 0.09 0.01 0.16 0.09 0.01 -0.11 0.12 -0.00 0.11 0.12 -0.00 0.16 0.04 -0.00 -0.16 0.04 -0.00 0.01 -0.14 0.00 -0.01 -0.14 0.00 0.18 -0.12 -0.05 -0.18 -0.12 -0.05 0.37 -0.16 0.01 -0.37 -0.16 0.01 -0.01 -0.05 0.00 0.01 -0.05 0.00 0.02 0.09 -0.01 -0.02 0.09 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.03 -0.02 -0.15 -0.03 -0.04 0.15 -0.03 -0.04 0.14 -0.06 -0.02 -0.14 -0.06 -0.02 -0.14 0.10 0.09 0.14 0.10 0.09 -0.02 -0.00 0.00 0.02 -0.00 0.00 0.06 -0.02 -0.00 -0.06 -0.02 -0.00 -0.04 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.05 -0.00 0.00 0.05 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.41 0.27 0.01 0.41 0.27 0.01 0.14 -0.11 -0.00 -0.14 -0.11 -0.00 -0.29 -0.11 0.00 0.29 -0.11 0.00 0.00 -0.18 0.01 -0.00 -0.18 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.01 -0.01 -0.08 0.01 0.01 -0.07 0.00 0.01 -0.07 -0.00 -0.01 -0.10 0.00 0.00 -0.10 -0.00 -0.00 0.29 0.02 -0.01 0.29 -0.02 0.01 -0.05 -0.04 0.00 -0.05 0.04 -0.00 -0.09 0.07 0.00 -0.09 -0.07 -0.00 0.01 0.06 -0.00 0.01 -0.06 0.00 0.01 -0.05 0.00 0.01 0.05 -0.00 0.03 -0.05 0.00 0.03 0.05 -0.00 0.37 -0.21 -0.03 0.37 0.21 0.03 0.18 -0.03 -0.00 0.18 0.03 0.00 0.33 0.13 -0.01 0.33 -0.13 0.01 0.04 0.16 -0.01 0.04 -0.16 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.03 -0.03 0.04 0.03 0.01 -0.04 -0.04 0.01 0.04 0.04 -0.03 0.08 -0.01 -0.03 -0.08 0.01 0.04 0.07 0.08 0.04 -0.07 -0.08 0.06 -0.05 0.00 0.06 0.05 -0.00 -0.04 -0.05 0.00 -0.04 0.05 -0.00 -0.10 0.01 0.00 -0.10 -0.01 -0.00 0.11 0.01 -0.00 0.11 -0.01 0.00 -0.00 0.07 -0.00 -0.00 -0.07 0.00 -0.02 -0.08 -0.01 -0.02 0.08 0.01 0.26 -0.21 0.00 0.26 0.21 -0.00 -0.28 -0.21 0.01 -0.28 0.21 -0.01 -0.01 -0.44 0.02 -0.01 0.44 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.04 -0.00 -0.00 0.04 -0.00 -0.00 0.04 -0.10 -0.00 -0.04 -0.10 -0.00 -0.01 0.03 0.02 0.01 0.03 0.02 -0.07 0.03 0.00 0.07 0.03 0.00 0.03 0.07 -0.00 -0.03 0.07 -0.00 0.09 0.01 -0.00 -0.09 0.01 -0.00 -0.11 -0.01 0.00 0.11 -0.01 0.00 0.01 -0.09 0.00 -0.01 -0.09 0.00 0.06 0.06 -0.00 -0.06 0.06 -0.00 -0.18 0.18 -0.01 0.18 0.18 -0.01 0.32 0.23 -0.02 -0.32 0.23 -0.02 0.02 0.46 -0.02 -0.02 0.46 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.31 0.06 0.05 -0.31 0.06 0.05 0.30 -0.06 -0.06 -0.30 -0.06 -0.06 -0.00 -0.05 0.00 0.00 -0.05 0.00 -0.24 0.00 0.02 0.24 0.00 0.02 0.01 0.07 -0.00 -0.01 0.07 -0.00 0.06 -0.04 -0.01 -0.06 -0.04 -0.01 0.07 -0.06 0.00 -0.07 -0.06 0.00 0.01 0.04 -0.00 -0.01 0.04 -0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.24 0.15 0.02 0.24 0.15 0.02 -0.28 0.14 -0.00 0.28 0.14 -0.00 -0.17 -0.05 0.00 0.17 -0.05 0.00 -0.05 0.08 -0.00 0.05 0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.12 -0.11 -0.04 0.12 0.11 0.07 -0.11 -0.11 0.07 0.11 0.11 0.11 -0.07 -0.02 0.11 0.07 0.02 -0.09 0.27 0.24 -0.09 -0.27 -0.24 -0.08 -0.02 0.01 -0.08 0.02 -0.01 0.02 0.06 -0.00 0.02 -0.06 0.00 0.01 0.06 -0.00 0.01 -0.06 0.00 -0.09 -0.01 0.00 -0.09 0.01 -0.00 0.04 -0.11 0.00 0.04 0.11 -0.00 0.11 0.02 -0.02 0.11 -0.02 0.02 0.06 0.05 -0.01 0.06 -0.05 0.01 0.27 0.20 -0.01 0.27 -0.20 0.01 0.05 0.33 -0.02 0.05 -0.33 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.05 0.01 0.01 0.05 0.01 0.01 -0.15 -0.05 0.01 0.15 -0.05 0.01 0.11 0.02 0.00 -0.11 0.02 0.00 0.03 0.09 -0.01 -0.03 0.09 -0.01 0.07 -0.06 0.00 -0.07 -0.06 0.00 0.10 -0.08 0.00 -0.10 -0.08 0.00 0.06 0.06 -0.00 -0.06 0.06 -0.00 -0.08 0.01 0.00 0.08 0.01 0.00 -0.35 0.19 0.00 0.35 0.19 0.00 -0.35 0.18 0.00 0.35 0.18 0.00 -0.27 -0.11 0.01 0.27 -0.11 0.01 -0.09 0.05 -0.00 0.09 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.03 0.02 0.03 -0.03 -0.02 0.01 0.03 0.03 0.01 -0.03 -0.03 0.14 0.06 -0.00 0.14 -0.06 0.00 -0.10 -0.07 -0.05 -0.10 0.07 0.05 -0.01 -0.09 0.01 -0.01 0.09 -0.01 -0.07 0.05 -0.00 -0.07 -0.05 0.00 -0.11 0.08 -0.00 -0.11 -0.08 0.00 -0.06 -0.07 0.00 -0.06 0.07 -0.00 0.08 0.00 -0.00 0.08 -0.00 0.00 0.34 -0.19 0.00 0.34 0.19 -0.00 0.35 -0.20 0.00 0.35 0.20 -0.00 0.26 0.10 -0.01 0.26 -0.10 0.01 0.09 -0.09 0.00 0.09 0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.03 0.01 -0.00 0.03 0.01 0.08 0.11 -0.01 -0.08 0.11 -0.01 -0.06 0.13 -0.00 0.06 0.13 -0.00 0.02 -0.14 0.01 -0.02 -0.14 0.01 -0.07 -0.17 0.01 0.07 -0.17 0.01 0.02 0.28 -0.01 -0.02 0.28 -0.01 0.24 -0.04 -0.01 -0.24 -0.04 -0.01 -0.10 -0.09 0.00 0.10 -0.09 0.00 0.21 -0.03 -0.01 -0.21 -0.03 -0.01 0.02 -0.40 0.01 -0.02 -0.40 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.19 0.00 -0.00 0.19 -0.00 0.00 0.05 0.03 0.00 -0.05 -0.03 0.08 0.11 -0.01 0.08 -0.11 0.01 -0.06 0.13 -0.00 -0.06 -0.13 0.00 0.02 -0.14 0.01 0.02 0.14 -0.01 -0.07 -0.17 0.01 -0.07 0.17 -0.01 0.02 0.28 -0.01 0.02 -0.28 0.01 0.24 -0.04 -0.01 0.24 0.04 0.01 -0.11 -0.08 0.00 -0.11 0.08 -0.00 0.21 -0.03 -0.01 0.21 0.03 0.01 0.02 -0.40 0.01 0.02 0.40 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.16 0.00 -0.01 -0.16 0.00 -0.01 -0.03 -0.00 0.00 0.03 -0.00 0.00 -0.19 -0.05 0.01 0.19 -0.05 0.01 -0.23 0.07 0.00 0.23 0.07 0.00 0.20 -0.07 -0.00 -0.20 -0.07 -0.00 0.22 0.05 -0.01 -0.22 0.05 -0.01 -0.11 0.02 0.00 0.11 0.02 0.00 0.24 -0.23 -0.00 -0.24 -0.23 -0.00 -0.20 0.16 -0.01 0.20 0.16 -0.01 -0.19 -0.19 0.01 0.19 -0.19 0.01 -0.12 -0.04 0.01 0.12 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.17 -0.01 0.01 -0.17 0.01 -0.01 0.05 0.00 -0.00 0.05 -0.00 0.00 0.19 0.05 -0.01 0.19 -0.05 0.01 0.23 -0.07 -0.00 0.23 0.07 0.00 -0.19 0.07 0.00 -0.19 -0.07 -0.00 -0.22 -0.05 0.01 -0.22 0.05 -0.01 0.11 -0.02 -0.00 0.11 0.02 0.00 -0.24 0.23 0.00 -0.24 -0.23 -0.00 0.19 -0.16 0.01 0.19 0.16 -0.01 0.19 0.19 -0.01 0.19 -0.19 0.01 0.12 0.04 -0.00 0.12 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 -0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.02 0.03 -0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.00 -0.11 -0.18 0.01 -0.10 0.18 -0.01 -0.08 -0.14 0.01 -0.08 0.13 -0.01 -0.21 0.39 -0.01 -0.20 -0.37 0.01 0.50 -0.00 -0.01 0.48 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.00 0.02 0.03 -0.00 0.04 -0.00 -0.00 -0.04 -0.00 -0.00 0.10 0.17 -0.01 -0.11 0.18 -0.01 0.08 0.13 -0.01 -0.08 0.14 -0.01 0.20 -0.37 0.01 -0.21 -0.38 0.01 -0.48 0.00 0.01 0.50 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.02 0.03 -0.00 0.01 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.01 -0.02 0.00 -0.04 -0.00 0.00 -0.03 0.00 -0.00 0.24 0.39 -0.02 0.22 -0.37 0.02 -0.12 -0.19 0.01 -0.11 0.18 -0.01 0.15 -0.28 0.01 0.14 0.27 -0.01 0.40 -0.00 -0.01 0.38 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 -0.02 0.03 -0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 0.03 0.00 -0.00 -0.04 0.00 -0.00 -0.22 -0.37 0.02 0.24 -0.39 0.02 0.11 0.18 -0.01 -0.12 0.19 -0.01 -0.14 0.27 -0.01 0.15 0.28 -0.01 -0.38 0.00 0.01 0.40 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 0.03 -0.00 -0.02 -0.03 0.00 -0.02 0.03 -0.00 0.02 -0.03 0.00 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.24 0.40 -0.02 0.24 -0.39 0.02 0.19 0.33 -0.02 0.19 -0.32 0.02 -0.19 0.33 -0.01 -0.18 -0.32 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.24 0.39 -0.02 -0.24 0.40 -0.02 0.19 0.32 -0.02 -0.20 0.33 -0.02 -0.18 0.32 -0.01 0.18 0.33 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 0.01 -0.02 0.00 -0.02 -0.04 0.00 -0.02 0.04 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.11 -0.18 0.01 -0.11 0.18 -0.01 0.27 0.46 -0.03 0.27 -0.45 0.03 0.13 -0.24 0.01 0.13 0.24 -0.01 0.32 -0.00 -0.01 0.32 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.02 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 -0.00 0.01 0.02 -0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.11 -0.18 0.01 0.11 -0.18 0.01 0.27 0.45 -0.03 -0.27 0.45 -0.03 0.13 -0.24 0.01 -0.13 -0.24 0.01 0.32 -0.00 -0.01 -0.32 -0.00 -0.01 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 34.96885 34.96885 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 302.01260 1.0 0.0 0.0 -0.0 1.0 -8.3E-4 -0.0 8.3E-4 1.0 asymmetric 1 0.03587 0.00694 0.00594 0.74739 0.14469 0.12370 505396.9 29.74 42.48 63.99 114.69 126.88 157.14 218.25 258.38 269.40 305.16 405.39 409.10 506.62 513.41 524.99 544.81 616.29 663.43 669.00 681.43 741.61 760.81 813.45 901.69 934.96 955.91 975.30 1028.73 1062.41 1064.20 1082.29 1108.12 1109.37 1213.89 1237.26 1271.78 1277.33 1403.03 1405.18 1407.55 1455.73 1455.94 1482.72 1500.37 1513.00 1518.09 1568.67 1580.31 1644.48 1651.97 1661.48 1710.82 1710.87 1831.38 1857.13 1864.67 1890.25 1927.62 1931.63 2031.65 2089.61 2104.74 2143.00 2156.99 2171.33 2178.98 2303.65 2304.57 2346.02 2347.53 4574.72 4574.72 4589.66 4589.67 4603.82 4603.84 4611.71 4611.76 0.192495 0.208381 0.209325 0.146395 -1677.717784 -1677.701898 -1677.700954 -1677.763884 130.761 60.626 132.446 0.000 0.000 0.000 0.889 2.981 43.013 0.889 2.981 34.440 128.983 54.664 54.993 1 0.593 1.986 6.569 2 0.593 1.984 5.861 3 0.595 1.980 5.049 4 0.600 1.963 3.898 5 0.601 1.957 3.700 6 0.606 1.942 3.283 7 0.619 1.901 2.651 8 0.629 1.867 2.333 9 0.632 1.857 2.255 10 0.643 1.822 2.026 11 0.681 1.707 1.523 12 0.683 1.703 1.507 13 0.729 1.571 1.157 14 0.732 1.561 1.136 15 0.738 1.545 1.101 16 0.749 1.516 1.045 17 0.790 1.409 0.864 18 0.819 1.336 0.763 19 0.822 1.328 0.752 20 0.830 1.309 0.727 21 0.870 1.216 0.621 22 0.884 1.186 0.590 23 0.921 1.106 0.513 0.460167e-67 -67.337085 -155.049368 0.160184e+22 21.204619 48.825440 0.297255e-82 -82.526872 -190.025144 1 0.100219e+02 1.000950 2.304772 2 0.701331e+01 0.845923 1.947810 3 0.465072e+01 0.667520 1.537022 4 0.258375e+01 0.412250 0.949241 5 0.233217e+01 0.367761 0.846800 6 0.187552e+01 0.273121 0.628885 7 0.133607e+01 0.125828 0.289730 8 0.111858e+01 0.048666 0.112059 9 0.106995e+01 0.029363 0.067610 10 0.935634e+00 -0.028894 -0.066531 11 0.681728e+00 -0.166389 -0.383124 12 0.674616e+00 -0.170943 -0.393611 13 0.523252e+00 -0.281289 -0.647693 14 0.514730e+00 -0.288421 -0.664114 15 0.500684e+00 -0.300436 -0.691780 16 0.477931e+00 -0.320634 -0.738288 17 0.407297e+00 -0.390089 -0.898213 18 0.368527e+00 -0.433531 -0.998242 19 0.364289e+00 -0.438554 -1.009807 20 0.355050e+00 -0.449711 -1.035498 21 0.314458e+00 -0.502437 -1.156903 22 0.302784e+00 -0.518867 -1.194737 23 0.273462e+00 -0.563104 -1.296594 0.103474e+07 6.014832 13.849663 1 0.105344e+02 1.022608 2.354642 2 0.753111e+01 0.876859 2.019042 3 0.517752e+01 0.714122 1.644326 4 0.313168e+01 0.495778 1.141571 5 0.288517e+01 0.460171 1.059583 6 0.244102e+01 0.387572 0.892417 7 0.192656e+01 0.284783 0.655736 8 0.172524e+01 0.236850 0.545367 9 0.168101e+01 0.225571 0.519396 10 0.156085e+01 0.193362 0.445233 11 0.134543e+01 0.128861 0.296714 12 0.133971e+01 0.127010 0.292451 13 0.122373e+01 0.087687 0.201908 14 0.121760e+01 0.085504 0.196880 15 0.120759e+01 0.081920 0.188627 16 0.119168e+01 0.076159 0.175362 17 0.114490e+01 0.058766 0.135314 18 0.112114e+01 0.049659 0.114344 19 0.111863e+01 0.048688 0.112107 20 0.111324e+01 0.046588 0.107272 21 0.109066e+01 0.037691 0.086787 22 0.108453e+01 0.035242 0.081149 23 0.106990e+01 0.029342 0.067561 0.100000e+01 0.000000 0.000000 0.206296e+09 8.314491 19.144824 0.750404e+07 6.875295 15.830952 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.5040 -0.1241 3.5062 -75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007 37.2878 -11.4840 -25.8038 0.0001 0.0001 -6.6007 0.0003 -6.0143 -3.8443 -0.0001 -46.2095 -3.9974 0.0000 10.3426 8.8408 -0.0005 -6888.9452 -1599.8772 -268.5131 0.0018 0.0022 0.0006 -28.4513 -0.0004 -11.2654 -1613.8797 -1733.1333 -351.4086 -17.2415 0.0012 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1677.910279 7.497E-9 1.392E-5 0.1924955 0.2083806 -1677.7018984 -1677.7009543 -1677.7638838 27.722561,-8.6756171,-19.0469439,-0.019531,-0.0119931,5.0525777 C01 [X(C14H8Cl2N4)] -0.0007913 -1.379129 0.0297722 -0.2877752 -0.3287198 -0.0611135 -0.258653 -0.8861101 -0.0521969 -0.0421007 -0.1052452 -0.0674839 -0.2870205 0.3279545 0.0611901 0.2579208 -0.8867984 -0.0524252 0.0421184 -0.1054994 -0.0675468 -0.6334012 -0.3971165 0.3784289 0.4293448 -0.0789422 -0.157867 -0.2305248 -0.1623548 -0.1725677 -0.6335299 0.3976564 -0.3783133 -0.428803 -0.0789037 -0.1571548 0.2306381 -0.1628762 -0.1724742 -0.6641082 0.401912 -0.3176454 -0.1984706 -0.0654082 -0.1907421 0.4304622 -0.1519836 -0.1224547 -0.6644116 -0.401315 0.3177695 0.1990394 -0.0651771 -0.1912387 -0.4302891 -0.1512304 -0.1223789 -0.5496488 -0.0727796 0.0051591 -0.113794 -0.2183655 -0.0288824 -0.099215 -0.0552289 -0.0408189 -0.549382 0.0731294 -0.0048691 0.1141673 -0.2185812 -0.0289501 0.0994758 -0.0553903 -0.0408799 1.8715843 -0.152875 -0.0905669 -0.0500058 0.0796144 0.3334268 -0.0567454 0.3769019 0.2270033 1.871914 0.1510352 0.0898994 0.0481343 0.0793825 0.3332904 0.0561174 0.3767437 0.2269066 0.5461698 0.6052163 0.0625 0.1630701 1.1383495 0.1303534 0.171828 0.125526 -0.0008765 0.5451266 -0.6044466 -0.0626928 -0.1622904 1.1392498 0.1305218 -0.1720309 0.1261085 -0.0007286 0.0766912 -0.0375439 0.0020687 0.2180675 -0.001045 0.0056039 -0.1377779 -0.0073847 -0.0988877 0.0765733 0.0374504 -0.0021748 -0.2181564 -0.0008384 0.0057452 0.1376636 -0.0075675 -0.098974 -0.3805862 -0.2763681 -0.0204686 -0.2295381 -0.2164667 -0.0081959 -0.0292889 -0.0048803 -0.1339327 -0.3799685 0.2765575 0.0206144 0.2297246 -0.2170573 -0.0083663 0.0294373 -0.0050935 -0.1339647 -0.1833142 0.1795972 0.0027808 0.0953482 -0.0185256 0.0007627 0.06251 0.010345 -0.1723933 -0.183679 -0.1794014 -0.0027701 -0.0951588 -0.0182058 0.0008238 -0.0624886 0.0105284 -0.1723514 0.0727017 -0.039774 -0.0084664 0.0749531 0.1699903 0.0131454 0.0058404 0.0236835 -0.1312599 0.0726633 0.0399027 0.008351 -0.0748305 0.1700343 0.0131796 -0.0059419 0.0236617 -0.1312618 0.0806495 0.0634308 0.0126886 0.070637 0.0159732 -0.0176872 0.0108864 -0.010034 0.1731118 0.080479 -0.0635107 -0.0126497 -0.0707236 0.0161289 -0.0176257 -0.0108399 -0.0099802 0.173127 0.0862091 0.0360211 0.0047867 0.0604033 0.0091001 -0.0132172 -0.0088143 -0.0222476 0.1826661 0.0860992 -0.0361255 -0.0047399 -0.060501 0.0092126 -0.0131707 0.0088508 -0.022233 0.1826638 0.0431528 -0.0752993 -0.000784 -0.0942913 -0.0333317 -0.009132 0.0066468 -0.015118 0.181174 0.0433467 0.0751998 0.0008604 0.0941962 -0.0335295 -0.0091902 -0.0065783 -0.0151556 0.1811781 -0.0782731 -0.0067002 0.0047138 -0.0059035 0.1051329 -0.0054064 0.0014123 -0.0019972 0.1767005 -0.078262 0.0069125 -0.0045571 0.0061132 0.1051178 -0.0054039 -0.0012519 -0.0019981 0.1767044 447.4228119|-0.0767763|317.9552244|-0.0938133|-5.5199663|163.802359 -0.000003090 0.000004823 0.000000533 0.000002648 0.000004462 0.000000259 -0.000048701 0.000021538 -0.000014083 0.000048491 0.000020949 -0.000013486 0.000026502 0.000013234 -0.000010434 -0.000026233 0.000014371 -0.000009081 0.000025944 0.000009531 -0.000000412 -0.000025453 0.000011170 0.000000041 -0.000009388 -0.000038299 0.000023657 0.000009232 -0.000039639 0.000022307 -0.000012119 -0.000018060 -0.000010637 0.000012007 -0.000018574 -0.000010354 -0.000019376 -0.000001724 0.000006775 0.000019685 -0.000002159 0.000006396 0.000004576 0.000002404 -0.000001979 -0.000004179 0.000002134 -0.000002116 0.000005872 0.000005200 0.000002647 -0.000006313 0.000005138 0.000002609 0.000003601 -0.000002934 0.000000091 -0.000003634 -0.000002513 0.000000158 0.000001273 0.000002271 0.000004249 -0.000001359 0.000002282 0.000004399 0.000001301 0.000000106 -0.000004702 -0.000001343 0.000000159 -0.000004650 0.000001577 0.000000490 0.000004487 -0.000001515 0.000000510 0.000004444 0.000001180 0.000001583 -0.000000551 -0.000001185 0.000001548 -0.000000567 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8219;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8218;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; oldchk=opt-b3lyp-pople.chk #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 Clofentezine CONF1 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 524 A 504 A 504 818 524 77 77 1623.9715808730 28 28 28 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 -0.0274894287 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410620 0.000000 4.260519 5.025981 0.000000 5.025956 4.260531 1.313766 0.000000 3.085695 4.075774 2.366093 2.705552 0.000000 4.075762 3.085709 2.705554 2.366092 1.310447 0.000000 2.767426 6.129199 2.412913 3.617216 2.430748 3.626610 0.000000 6.129178 2.767430 3.617215 2.412909 3.626610 2.430751 5.527702 0.000000 3.148978 4.885440 1.342661 2.278221 1.345322 2.277914 1.476563 4.053820 0.000000 4.885416 3.148985 2.278223 1.342661 2.277912 1.345322 4.053820 1.476563 2.578508 0.000000 1.763342 6.403336 3.611963 4.716693 3.052990 4.300983 1.403396 6.378300 2.536114 4.948778 0.000000 6.403322 1.763342 4.716702 3.611965 4.300987 3.052995 6.378307 1.403398 4.948786 2.536115 7.003495 0.000000 4.051108 7.344337 2.913138 4.195065 3.558462 4.663884 1.403037 6.348877 2.474953 4.899974 2.406776 7.373488 0.000000 7.344312 4.051109 4.195053 2.913128 4.663884 3.558464 6.348872 1.403037 4.899967 2.474952 7.373477 2.406776 6.935919 0.000000 2.702230 7.761658 4.772475 5.969193 4.385606 5.661788 2.433733 7.746601 3.806569 6.302366 1.391184 8.394187 2.783626 8.695646 0.000000 7.761645 2.702228 5.969198 4.772474 5.661793 4.385612 7.746606 2.433734 6.302372 3.806570 8.394187 1.391184 8.695655 2.783625 9.784683 0.000000 4.543559 8.555629 4.265676 5.563896 4.749231 5.940025 2.431726 7.720443 3.763945 6.262028 2.782599 8.704573 1.389177 8.324667 2.415325 10.043649 0.000000 8.555607 4.543560 5.563886 4.265667 5.940028 4.749236 7.720439 2.431727 6.262023 3.763946 8.704564 2.782600 8.324668 1.389178 10.043641 2.415325 9.713244 0.000000 4.007688 8.736298 5.033515 6.322059 5.080565 6.356677 2.806184 8.333059 4.281730 6.859412 2.406905 9.153972 2.407100 9.112817 1.392454 10.531696 1.393728 10.494019 0.000000 8.736281 4.007687 6.322056 5.033509 6.356681 5.080571 8.333060 2.806186 6.859413 4.281731 9.153968 2.406906 9.112821 2.407100 10.531693 1.392454 10.494023 1.393728 11.137577 0.000000 4.909965 7.454772 2.661281 3.837018 3.773861 4.675787 2.145016 6.061987 2.650360 4.692533 3.386046 7.224575 1.083218 6.442784 3.866826 8.476769 2.148486 7.816887 3.391107 8.733306 0.000000 7.454744 4.909968 3.836999 2.661267 4.675786 3.773862 6.061978 2.145015 4.692521 2.650360 7.224560 3.386046 6.442780 1.083218 8.476757 3.866825 7.816884 2.148485 8.733299 3.391106 5.815535 0.000000 2.809995 8.169920 5.696211 6.836420 5.094256 6.340758 3.409725 8.470604 4.678462 7.066431 2.144919 8.987651 3.866191 9.507340 1.082707 10.373066 3.399731 10.826324 2.155465 11.215602 4.949375 9.367599 0.000000 8.169912 2.809991 6.836429 5.696212 6.340764 5.094263 8.470613 3.409726 7.066441 4.678463 8.987655 2.144919 9.507352 3.866190 10.373070 1.082707 10.826335 3.399730 11.215608 2.155465 9.367614 4.949374 10.877030 0.000000 5.626818 9.480324 4.935200 6.204162 5.645019 6.779817 3.409543 8.432082 4.619718 7.006079 3.866060 9.502642 2.145270 8.901057 3.398950 10.808823 1.083471 10.280223 2.155048 11.156988 2.473018 8.287805 4.298603 11.640827 0.000000 9.480299 5.626818 6.204145 4.935187 6.779819 5.645023 8.432074 3.409543 7.006070 4.619718 9.502630 3.866061 8.901052 2.145270 10.808813 3.398951 10.280219 1.083471 11.156980 2.155049 8.287803 2.473016 11.640814 4.298603 10.759437 0.000000 4.844823 9.770392 6.092300 7.388891 6.139602 7.424969 3.890115 9.416946 5.365639 7.943364 3.385846 10.229627 3.392862 10.187916 2.143311 11.609422 2.156021 11.570772 1.083969 12.221296 4.292052 9.787601 2.475048 12.281875 2.491077 12.221265 0.000000 9.770376 4.844820 7.388888 6.092294 7.424974 6.139609 9.416947 3.890116 7.943365 5.365640 10.229622 3.385847 10.187920 3.392862 11.609419 2.143311 11.570775 2.156021 12.221296 1.083969 9.787607 4.292051 12.281868 2.475047 12.221272 2.491078 13.304965 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7053,2.2094,-.1633;-2.7053,2.2094,-.1633;.6569,-1.4931,-.6612;-.6569,-1.4931,-.6612;.6552,.2083,.9831;-.6552,.2083,.9831;2.7639,-.5499,.0411;-2.7638,-.5499,.0411;1.2893,-.5904,.1056;-1.2893,-.5904,.1056;3.5017,.6416,-.0319;-3.5017,.6416,-.0319;3.468,-1.7634,.0538;-3.468,-1.7634,.0537;4.8923,.6251,-.0689;-4.8923,.6251,-.0689;4.8566,-1.7882,.0252;-4.8566,-1.7882,.0252;5.5688,-.5915,-.0315;-5.5688,-.5915,-.0315;2.9078,-2.6891,.1039;-2.9078,-2.6891,.1039;5.4385,1.5576,-.1354;-5.4385,1.5575,-.1354;5.3797,-2.7367,.0491;-5.3797,-2.7367,.049;6.6525,-.5978,-.055;-6.6525,-.5978,-.0551; 0.7473876 0.1446867 0.1237003 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= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.83D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.91027902494 -1677.91027902 1 1.672591354615e+03 -7.196897871256e+03 2.222455089364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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. PT187.300S 2024-08-21T23:08:20.000 -101.56309 -101.56309 -14.39399 -14.39370 -14.39319 -14.39290 -10.28246 -10.28245 -10.25559 -10.25559 -10.21666 -10.21665 -10.19690 -10.19689 -10.19479 -10.19479 -10.19348 -10.19347 -10.18828 -10.18828 -9.47783 -9.47782 -7.24241 -7.24241 -7.23270 -7.23270 -7.23223 -7.23223 -1.10950 -1.02141 -0.93095 -0.90885 -0.89040 -0.85117 -0.84952 -0.80087 -0.77356 -0.76598 -0.75224 -0.74797 -0.71211 -0.63641 -0.63534 -0.62069 -0.61668 -0.60007 -0.55131 -0.54483 -0.50822 -0.50056 -0.49228 -0.48656 -0.47379 -0.46093 -0.45262 -0.44241 -0.44225 -0.41594 -0.41301 -0.39929 -0.39492 -0.38390 -0.37853 -0.37613 -0.37175 -0.36556 -0.35501 -0.34687 -0.34628 -0.33907 -0.32169 -0.32121 -0.28092 -0.27066 -0.26339 -0.26191 -0.24965 -0.11621 -0.09154 -0.04056 -0.03326 -0.03247 -0.01280 -0.00229 0.00511 0.00578 0.01552 0.02400 0.03191 0.03222 0.03995 0.04230 0.05111 0.05282 0.05502 0.05731 0.06188 0.06720 0.06808 0.07062 0.07382 0.08152 0.08935 0.09073 0.09202 0.09763 0.10588 0.10897 0.11103 0.11403 0.11591 0.11973 0.12253 0.12390 0.13344 0.13562 0.13826 0.13985 0.14077 0.15062 0.15492 0.16068 0.16762 0.17005 0.17168 0.17454 0.17988 0.18048 0.18465 0.18750 0.19258 0.19371 0.19378 0.19530 0.19809 0.20304 0.20697 0.20852 0.21116 0.21265 0.21373 0.21713 0.21771 0.21907 0.22435 0.22816 0.23337 0.23604 0.23760 0.24047 0.24250 0.25023 0.25268 0.25533 0.25908 0.26152 0.26959 0.27050 0.27463 0.27552 0.28012 0.28033 0.28721 0.29075 0.29927 0.30033 0.30729 0.30787 0.31257 0.31523 0.31644 0.32240 0.32477 0.32760 0.32824 0.33802 0.34255 0.34623 0.35794 0.37414 0.38246 0.38664 0.38946 0.40233 0.41754 0.42651 0.43711 0.44830 0.46092 0.46359 0.47618 0.47873 0.48116 0.48720 0.49406 0.51883 0.51889 0.53047 0.53256 0.53293 0.53821 0.54010 0.54406 0.55248 0.55996 0.57438 0.57662 0.58816 0.59065 0.59468 0.60122 0.60770 0.61434 0.61992 0.62086 0.63350 0.63673 0.64003 0.64720 0.65137 0.65706 0.66125 0.67170 0.67531 0.68447 0.68715 0.68967 0.69949 0.70619 0.71069 0.72031 0.72760 0.72904 0.73772 0.75642 0.77686 0.78315 0.79689 0.79862 0.81448 0.81734 0.82354 0.82485 0.82936 0.83555 0.83676 0.84620 0.85870 0.86141 0.86281 0.87608 0.87820 0.88018 0.88047 0.88713 0.88943 0.89853 0.90343 0.90738 0.90870 0.91734 0.92368 0.92972 0.93507 0.93525 0.95744 0.95782 0.96652 0.97583 0.99218 0.99318 1.00040 1.00540 1.01446 1.01666 1.02356 1.03022 1.04267 1.04283 1.06025 1.07378 1.07829 1.08457 1.09735 1.10589 1.12599 1.12929 1.16104 1.17205 1.19198 1.20397 1.23799 1.25981 1.27221 1.28218 1.28816 1.28927 1.30511 1.31977 1.32630 1.33278 1.35583 1.39423 1.40343 1.46816 1.48445 1.48617 1.49859 1.50105 1.51742 1.51910 1.52707 1.53256 1.55972 1.56002 1.56767 1.58224 1.58725 1.58919 1.60162 1.62080 1.62401 1.64615 1.65898 1.66165 1.66609 1.68313 1.68754 1.69213 1.71614 1.73071 1.73392 1.74317 1.74663 1.75555 1.79852 1.81257 1.81658 1.83212 1.85333 1.88348 1.88694 1.88885 1.90250 1.90677 1.91658 1.92009 1.92674 1.93323 1.95492 1.96461 1.98084 1.98160 1.99271 1.99759 2.00746 2.02139 2.02236 2.03566 2.05497 2.05612 2.08782 2.15164 2.16288 2.19199 2.23213 2.23763 2.25434 2.27720 2.28506 2.30263 2.31455 2.32504 2.32639 2.33989 2.34048 2.37841 2.39100 2.39175 2.40030 2.40595 2.41229 2.43864 2.44690 2.48622 2.50749 2.52703 2.55846 2.56298 2.56668 2.57155 2.59352 2.59811 2.63868 2.65218 2.65465 2.67110 2.69231 2.69418 2.71245 2.72559 2.72684 2.73745 2.73974 2.75055 2.76127 2.76539 2.78037 2.78671 2.78820 2.80198 2.80743 2.82021 2.82094 2.83684 2.83846 2.84963 2.84989 2.86314 2.88499 2.89256 2.90972 2.93504 2.95867 3.00588 3.05035 3.05887 3.07144 3.08108 3.16397 3.18010 3.19724 3.20427 3.21810 3.23816 3.31634 3.33457 3.35401 3.37924 3.39018 3.39135 3.47349 3.51085 3.53248 3.54449 3.55461 3.61915 3.62919 3.66578 3.78805 3.81150 3.82363 3.82443 3.95271 3.97197 4.01844 4.02153 4.02537 4.04739 4.05795 4.07194 4.13400 4.13402 4.16372 4.26115 4.51299 4.51686 4.56382 4.63678 4.82505 4.82726 5.24967 5.69803 9.78457 9.83293 23.49474 23.56284 23.81005 23.87080 23.89486 23.90549 23.93813 23.95953 24.02541 24.03229 24.07404 24.07602 24.16905 24.17042 25.84479 25.88074 26.25590 26.29590 26.65272 26.72974 35.39322 35.56511 35.58222 35.59041 215.77962 215.83455 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.422789 0.422788 0.062398 0.062389 0.083347 0.083354 0.356501 0.356505 -0.376381 -0.376388 -0.025517 -0.025506 -0.159748 -0.159753 -0.596271 -0.596281 -0.208217 -0.208215 -0.262689 -0.262689 0.173093 0.173093 0.184604 0.184604 0.171165 0.171165 0.174930 0.174930 0.00000 0.0000 -3.5040 -0.1241 3.5062 -75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007 37.2878 -11.4840 -25.8038 0.0001 0.0001 -6.6007 0.0002 -6.0143 -3.8443 -0.0001 -46.2095 -3.9974 0.0000 10.3426 8.8408 -0.0005 -6888.9463 -1599.8771 -268.5131 0.0018 0.0023 0.0006 -28.4513 -0.0004 -11.2654 -1613.8797 -1733.1333 -351.4086 -17.2415 0.0012 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Clofentezine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.910279 RMSD=7.125e-09 Dipole=-0.0007916,-1.3791297,0.0297721 Quadrupole=27.7225416,-8.6756061,-19.0469355,-0.0195302,-0.0119927,5.0525786 PG=C01 [X(C14H8Cl2N4)] 0 -2.704684698 2.1957840017 0.3758465071 0 2.7059336375 2.1926557982 0.3740882947 0 -0.6582739244 -1.5143779627 0.8218501593 0 0.6554917299 -1.5151322089 0.8214326786 0 -0.6561366029 0.2095385685 -0.7987991019 0 0.6543098635 0.2087769829 -0.7992243695 0 -2.764911187 -0.5603389966 0.1333467015 0 2.7627893274 -0.5635413777 0.1315749394 0 -1.2903581624 -0.6007957678 0.0678104563 0 1.2881489467 -0.602283006 0.0669865449 0 -3.5020856242 0.6304812811 0.2230259904 0 3.5014079711 0.6264217941 0.2207677158 0 -3.4697351569 -1.7731386734 0.1041429506 0 3.4661826165 -1.7771603884 0.1019374862 0 -4.8926775516 0.6142139125 0.260209551 0 4.8920031931 0.6085345668 0.257061631 0 -4.8584025021 -1.7975065811 0.13282781 0 4.8548390963 -1.8031457424 0.1297352723 0 -5.5698495912 -0.6012912668 0.2062461983 0 5.5677252998 -0.607759243 0.2026816005 0 -2.9101012005 -2.6984433943 0.0410312621 0 2.9054323442 -2.7018139327 0.0391933159 0 -5.43828288 1.5460064182 0.3397875479 0 5.4387449628 1.5396915144 0.3362778517 0 -5.3820634691 -2.7453114131 0.0960296197 0 5.3773711897 -2.7515608486 0.0926162017 0 -6.6535397298 -0.6073569483 0.2300609871 0 6.6514226553 -0.61508575 0.2258037738 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8218;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; oldchk=opt-b3lyp-pople.chk #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 Clofentezine CONF1 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 524 A 504 A 504 818 524 77 77 1623.9715808730 28 28 28 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 -0.0274894287 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410620 0.000000 4.260519 5.025981 0.000000 5.025956 4.260531 1.313766 0.000000 3.085695 4.075774 2.366093 2.705552 0.000000 4.075762 3.085709 2.705554 2.366092 1.310447 0.000000 2.767426 6.129199 2.412913 3.617216 2.430748 3.626610 0.000000 6.129178 2.767430 3.617215 2.412909 3.626610 2.430751 5.527702 0.000000 3.148978 4.885440 1.342661 2.278221 1.345322 2.277914 1.476563 4.053820 0.000000 4.885416 3.148985 2.278223 1.342661 2.277912 1.345322 4.053820 1.476563 2.578508 0.000000 1.763342 6.403336 3.611963 4.716693 3.052990 4.300983 1.403396 6.378300 2.536114 4.948778 0.000000 6.403322 1.763342 4.716702 3.611965 4.300987 3.052995 6.378307 1.403398 4.948786 2.536115 7.003495 0.000000 4.051108 7.344337 2.913138 4.195065 3.558462 4.663884 1.403037 6.348877 2.474953 4.899974 2.406776 7.373488 0.000000 7.344312 4.051109 4.195053 2.913128 4.663884 3.558464 6.348872 1.403037 4.899967 2.474952 7.373477 2.406776 6.935919 0.000000 2.702230 7.761658 4.772475 5.969193 4.385606 5.661788 2.433733 7.746601 3.806569 6.302366 1.391184 8.394187 2.783626 8.695646 0.000000 7.761645 2.702228 5.969198 4.772474 5.661793 4.385612 7.746606 2.433734 6.302372 3.806570 8.394187 1.391184 8.695655 2.783625 9.784683 0.000000 4.543559 8.555629 4.265676 5.563896 4.749231 5.940025 2.431726 7.720443 3.763945 6.262028 2.782599 8.704573 1.389177 8.324667 2.415325 10.043649 0.000000 8.555607 4.543560 5.563886 4.265667 5.940028 4.749236 7.720439 2.431727 6.262023 3.763946 8.704564 2.782600 8.324668 1.389178 10.043641 2.415325 9.713244 0.000000 4.007688 8.736298 5.033515 6.322059 5.080565 6.356677 2.806184 8.333059 4.281730 6.859412 2.406905 9.153972 2.407100 9.112817 1.392454 10.531696 1.393728 10.494019 0.000000 8.736281 4.007687 6.322056 5.033509 6.356681 5.080571 8.333060 2.806186 6.859413 4.281731 9.153968 2.406906 9.112821 2.407100 10.531693 1.392454 10.494023 1.393728 11.137577 0.000000 4.909965 7.454772 2.661281 3.837018 3.773861 4.675787 2.145016 6.061987 2.650360 4.692533 3.386046 7.224575 1.083218 6.442784 3.866826 8.476769 2.148486 7.816887 3.391107 8.733306 0.000000 7.454744 4.909968 3.836999 2.661267 4.675786 3.773862 6.061978 2.145015 4.692521 2.650360 7.224560 3.386046 6.442780 1.083218 8.476757 3.866825 7.816884 2.148485 8.733299 3.391106 5.815535 0.000000 2.809995 8.169920 5.696211 6.836420 5.094256 6.340758 3.409725 8.470604 4.678462 7.066431 2.144919 8.987651 3.866191 9.507340 1.082707 10.373066 3.399731 10.826324 2.155465 11.215602 4.949375 9.367599 0.000000 8.169912 2.809991 6.836429 5.696212 6.340764 5.094263 8.470613 3.409726 7.066441 4.678463 8.987655 2.144919 9.507352 3.866190 10.373070 1.082707 10.826335 3.399730 11.215608 2.155465 9.367614 4.949374 10.877030 0.000000 5.626818 9.480324 4.935200 6.204162 5.645019 6.779817 3.409543 8.432082 4.619718 7.006079 3.866060 9.502642 2.145270 8.901057 3.398950 10.808823 1.083471 10.280223 2.155048 11.156988 2.473018 8.287805 4.298603 11.640827 0.000000 9.480299 5.626818 6.204145 4.935187 6.779819 5.645023 8.432074 3.409543 7.006070 4.619718 9.502630 3.866061 8.901052 2.145270 10.808813 3.398951 10.280219 1.083471 11.156980 2.155049 8.287803 2.473016 11.640814 4.298603 10.759437 0.000000 4.844823 9.770392 6.092300 7.388891 6.139602 7.424969 3.890115 9.416946 5.365639 7.943364 3.385846 10.229627 3.392862 10.187916 2.143311 11.609422 2.156021 11.570772 1.083969 12.221296 4.292052 9.787601 2.475048 12.281875 2.491077 12.221265 0.000000 9.770376 4.844820 7.388888 6.092294 7.424974 6.139609 9.416947 3.890116 7.943365 5.365640 10.229622 3.385847 10.187920 3.392862 11.609419 2.143311 11.570775 2.156021 12.221296 1.083969 9.787607 4.292051 12.281868 2.475047 12.221272 2.491078 13.304965 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7053,2.2094,-.1633;-2.7053,2.2094,-.1633;.6569,-1.4931,-.6612;-.6569,-1.4931,-.6612;.6552,.2083,.9831;-.6552,.2083,.9831;2.7639,-.5499,.0411;-2.7638,-.5499,.0411;1.2893,-.5904,.1056;-1.2893,-.5904,.1056;3.5017,.6416,-.0319;-3.5017,.6416,-.0319;3.468,-1.7634,.0538;-3.468,-1.7634,.0537;4.8923,.6251,-.0689;-4.8923,.6251,-.0689;4.8566,-1.7882,.0252;-4.8566,-1.7882,.0252;5.5688,-.5915,-.0315;-5.5688,-.5915,-.0315;2.9078,-2.6891,.1039;-2.9078,-2.6891,.1039;5.4385,1.5576,-.1354;-5.4385,1.5575,-.1354;5.3797,-2.7367,.0491;-5.3797,-2.7367,.049;6.6525,-.5978,-.055;-6.6525,-.5978,-.0551; 0.7473876 0.1446867 0.1237003 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= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.83D-07 NBFU= 501 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= 513 513 513 513 513 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.91027902493 -1677.91027902491 0.000000000030 -1677.91027902 2 1.672591354310e+03 -7.196897870022e+03 2.222455088434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324062020 LenY= 11323786920 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 2.2411 553.23 0.0047 0.000 76 78 -0.19247 77 78 0.68124 -1677.82792041 2 Singlet-A 3.1214 397.21 0.0087 0.000 76 79 -0.17649 77 79 0.67837 3 Singlet-A 3.2656 379.67 0.0034 0.000 76 78 0.67864 77 78 0.19119 4 Singlet-A 3.3265 372.71 0.0001 0.000 75 78 0.70392 5 Singlet-A 3.5685 347.44 0.0054 0.000 74 78 0.70403 6 Singlet-A 3.7365 331.82 0.0006 0.000 73 78 0.70203 7 Singlet-A 3.9588 313.18 0.2716 0.000 76 79 0.67801 77 79 0.17705 8 Singlet-A 4.0406 306.84 0.0356 0.000 75 79 0.69768 9 Singlet-A 4.2479 291.87 0.4395 0.000 74 79 0.69673 10 Singlet-A 4.5568 272.09 0.0020 0.000 71 78 0.13590 73 79 0.67548 PT7061S 2024-08-21T23:23:15.000 -101.56309 -101.56309 -14.39399 -14.39370 -14.39319 -14.39290 -10.28246 -10.28245 -10.25559 -10.25559 -10.21666 -10.21665 -10.19690 -10.19689 -10.19479 -10.19479 -10.19348 -10.19347 -10.18828 -10.18828 -9.47783 -9.47782 -7.24241 -7.24241 -7.23270 -7.23270 -7.23223 -7.23223 -1.10950 -1.02141 -0.93095 -0.90885 -0.89040 -0.85117 -0.84952 -0.80087 -0.77356 -0.76598 -0.75224 -0.74797 -0.71211 -0.63641 -0.63534 -0.62069 -0.61668 -0.60007 -0.55131 -0.54483 -0.50822 -0.50056 -0.49228 -0.48656 -0.47379 -0.46093 -0.45262 -0.44241 -0.44225 -0.41594 -0.41301 -0.39929 -0.39492 -0.38390 -0.37853 -0.37613 -0.37175 -0.36556 -0.35501 -0.34687 -0.34628 -0.33907 -0.32169 -0.32121 -0.28092 -0.27066 -0.26339 -0.26191 -0.24965 -0.11621 -0.09154 -0.04056 -0.03326 -0.03247 -0.01280 -0.00229 0.00511 0.00578 0.01552 0.02400 0.03191 0.03222 0.03995 0.04230 0.05111 0.05282 0.05502 0.05731 0.06188 0.06720 0.06808 0.07062 0.07382 0.08152 0.08935 0.09073 0.09202 0.09763 0.10588 0.10897 0.11103 0.11403 0.11591 0.11973 0.12253 0.12390 0.13344 0.13562 0.13826 0.13985 0.14077 0.15062 0.15492 0.16068 0.16762 0.17005 0.17168 0.17454 0.17988 0.18048 0.18465 0.18750 0.19258 0.19371 0.19378 0.19530 0.19809 0.20304 0.20697 0.20852 0.21116 0.21265 0.21373 0.21713 0.21771 0.21907 0.22435 0.22816 0.23337 0.23604 0.23760 0.24047 0.24250 0.25023 0.25268 0.25533 0.25908 0.26152 0.26959 0.27050 0.27463 0.27552 0.28012 0.28033 0.28721 0.29075 0.29927 0.30033 0.30729 0.30787 0.31257 0.31523 0.31644 0.32240 0.32477 0.32760 0.32824 0.33802 0.34255 0.34623 0.35794 0.37414 0.38246 0.38664 0.38946 0.40233 0.41754 0.42651 0.43711 0.44830 0.46092 0.46359 0.47618 0.47873 0.48116 0.48720 0.49406 0.51883 0.51889 0.53047 0.53256 0.53293 0.53821 0.54010 0.54406 0.55248 0.55996 0.57438 0.57662 0.58816 0.59065 0.59468 0.60122 0.60770 0.61434 0.61992 0.62086 0.63350 0.63673 0.64003 0.64720 0.65137 0.65706 0.66125 0.67170 0.67531 0.68447 0.68715 0.68967 0.69949 0.70619 0.71069 0.72031 0.72760 0.72904 0.73772 0.75642 0.77686 0.78315 0.79689 0.79862 0.81448 0.81734 0.82354 0.82485 0.82936 0.83555 0.83676 0.84620 0.85870 0.86141 0.86281 0.87608 0.87820 0.88018 0.88047 0.88713 0.88943 0.89853 0.90343 0.90738 0.90870 0.91734 0.92368 0.92972 0.93507 0.93525 0.95744 0.95782 0.96652 0.97583 0.99218 0.99318 1.00040 1.00540 1.01446 1.01666 1.02356 1.03022 1.04267 1.04283 1.06025 1.07378 1.07829 1.08457 1.09735 1.10589 1.12599 1.12929 1.16104 1.17205 1.19198 1.20397 1.23799 1.25981 1.27221 1.28218 1.28816 1.28927 1.30511 1.31977 1.32630 1.33278 1.35583 1.39423 1.40343 1.46816 1.48445 1.48617 1.49859 1.50105 1.51742 1.51910 1.52707 1.53256 1.55972 1.56002 1.56767 1.58224 1.58725 1.58919 1.60162 1.62080 1.62401 1.64615 1.65898 1.66165 1.66609 1.68313 1.68754 1.69213 1.71614 1.73071 1.73392 1.74317 1.74663 1.75555 1.79852 1.81257 1.81658 1.83212 1.85333 1.88348 1.88694 1.88885 1.90250 1.90677 1.91658 1.92009 1.92674 1.93323 1.95492 1.96461 1.98084 1.98160 1.99271 1.99759 2.00746 2.02139 2.02236 2.03566 2.05497 2.05612 2.08782 2.15164 2.16288 2.19199 2.23213 2.23763 2.25434 2.27720 2.28506 2.30263 2.31455 2.32504 2.32639 2.33989 2.34048 2.37841 2.39100 2.39175 2.40030 2.40595 2.41229 2.43864 2.44690 2.48622 2.50749 2.52703 2.55846 2.56298 2.56668 2.57155 2.59352 2.59811 2.63868 2.65218 2.65465 2.67110 2.69231 2.69418 2.71245 2.72559 2.72684 2.73745 2.73974 2.75055 2.76127 2.76539 2.78037 2.78671 2.78820 2.80198 2.80743 2.82021 2.82094 2.83684 2.83846 2.84963 2.84989 2.86314 2.88499 2.89256 2.90972 2.93504 2.95867 3.00588 3.05035 3.05887 3.07144 3.08108 3.16397 3.18010 3.19724 3.20427 3.21810 3.23816 3.31634 3.33457 3.35401 3.37924 3.39018 3.39135 3.47349 3.51085 3.53248 3.54449 3.55461 3.61915 3.62919 3.66578 3.78805 3.81150 3.82363 3.82443 3.95271 3.97197 4.01844 4.02153 4.02537 4.04739 4.05795 4.07194 4.13400 4.13402 4.16372 4.26115 4.51299 4.51686 4.56382 4.63678 4.82505 4.82726 5.24967 5.69803 9.78457 9.83293 23.49474 23.56284 23.81005 23.87080 23.89486 23.90549 23.93813 23.95953 24.02541 24.03229 24.07404 24.07602 24.16905 24.17042 25.84479 25.88074 26.25590 26.29590 26.65272 26.72974 35.39322 35.56511 35.58222 35.59041 215.77962 215.83455 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H 0.422789 0.422788 0.062398 0.062389 0.083347 0.083354 0.356501 0.356505 -0.376381 -0.376388 -0.025517 -0.025506 -0.159748 -0.159753 -0.596271 -0.596281 -0.208217 -0.208215 -0.262689 -0.262689 0.173093 0.173093 0.184604 0.184604 0.171165 0.171165 0.174930 0.174930 -0.00000 0.0000 -3.5040 -0.1241 3.5062 -75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007 37.2878 -11.4840 -25.8038 0.0001 0.0001 -6.6007 0.0003 -6.0143 -3.8443 -0.0001 -46.2095 -3.9974 0.0000 10.3426 8.8408 -0.0005 -6888.9456 -1599.8771 -268.5131 0.0018 0.0022 0.0006 -28.4513 -0.0004 -11.2654 -1613.8797 -1733.1333 -351.4086 -17.2415 0.0012 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Clofentezine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.910279 RMSD=4.845e-09 PG=C01 [X(C14H8Cl2N4)] 0 -2.704684698 2.1957840017 0.3758465071 0 2.7059336375 2.1926557982 0.3740882947 0 -0.6582739244 -1.5143779627 0.8218501593 0 0.6554917299 -1.5151322089 0.8214326786 0 -0.6561366029 0.2095385685 -0.7987991019 0 0.6543098635 0.2087769829 -0.7992243695 0 -2.764911187 -0.5603389966 0.1333467015 0 2.7627893274 -0.5635413777 0.1315749394 0 -1.2903581624 -0.6007957678 0.0678104563 0 1.2881489467 -0.602283006 0.0669865449 0 -3.5020856242 0.6304812811 0.2230259904 0 3.5014079711 0.6264217941 0.2207677158 0 -3.4697351569 -1.7731386734 0.1041429506 0 3.4661826165 -1.7771603884 0.1019374862 0 -4.8926775516 0.6142139125 0.260209551 0 4.8920031931 0.6085345668 0.257061631 0 -4.8584025021 -1.7975065811 0.13282781 0 4.8548390963 -1.8031457424 0.1297352723 0 -5.5698495912 -0.6012912668 0.2062461983 0 5.5677252998 -0.607759243 0.2026816005 0 -2.9101012005 -2.6984433943 0.0410312621 0 2.9054323442 -2.7018139327 0.0391933159 0 -5.43828288 1.5460064182 0.3397875479 0 5.4387449628 1.5396915144 0.3362778517 0 -5.3820634691 -2.7453114131 0.0960296197 0 5.3773711897 -2.7515608486 0.0926162017 0 -6.6535397298 -0.6073569483 0.2300609871 0 6.6514226553 -0.61508575 0.2258037738 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H8Cl2N4)] 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7047,2.1958,.3758;2.7059,2.1927,.3741;-.6583,-1.5144,.8218;.6555,-1.5151,.8214;-.6561,.2095,-.7988;.6543,.2088,-.7992;-2.7649,-.5603,.1333;2.7628,-.5635,.1316;-1.2904,-.6008,.0678;1.2881,-.6023,.067;-3.5021,.6305,.223;3.5014,.6264,.2208;-3.4697,-1.7731,.1041;3.4662,-1.7772,.1019;-4.8927,.6142,.2602;4.892,.6085,.2571;-4.8584,-1.7975,.1328;4.8548,-1.8031,.1297;-5.5698,-.6013,.2062;5.5677,-.6078,.2027;-2.9101,-2.6984,.041;2.9054,-2.7018,.0392;-5.4383,1.546,.3398;5.4387,1.5397,.3363;-5.3821,-2.7453,.096;5.3774,-2.7516,.0926;-6.6535,-.6074,.2301;6.6514,-.6151,.2258; oldchk=opt-b3lyp-pople.chk #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 Clofentezine CONF1 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 988 A 868 A 868 1282 988 77 77 1623.9715808730 28 28 28 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 -0.0274894287 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.410620 0.000000 4.260519 5.025981 0.000000 5.025956 4.260531 1.313766 0.000000 3.085695 4.075774 2.366093 2.705552 0.000000 4.075762 3.085709 2.705554 2.366092 1.310447 0.000000 2.767426 6.129199 2.412913 3.617216 2.430748 3.626610 0.000000 6.129178 2.767430 3.617215 2.412909 3.626610 2.430751 5.527702 0.000000 3.148978 4.885440 1.342661 2.278221 1.345322 2.277914 1.476563 4.053820 0.000000 4.885416 3.148985 2.278223 1.342661 2.277912 1.345322 4.053820 1.476563 2.578508 0.000000 1.763342 6.403336 3.611963 4.716693 3.052990 4.300983 1.403396 6.378300 2.536114 4.948778 0.000000 6.403322 1.763342 4.716702 3.611965 4.300987 3.052995 6.378307 1.403398 4.948786 2.536115 7.003495 0.000000 4.051108 7.344337 2.913138 4.195065 3.558462 4.663884 1.403037 6.348877 2.474953 4.899974 2.406776 7.373488 0.000000 7.344312 4.051109 4.195053 2.913128 4.663884 3.558464 6.348872 1.403037 4.899967 2.474952 7.373477 2.406776 6.935919 0.000000 2.702230 7.761658 4.772475 5.969193 4.385606 5.661788 2.433733 7.746601 3.806569 6.302366 1.391184 8.394187 2.783626 8.695646 0.000000 7.761645 2.702228 5.969198 4.772474 5.661793 4.385612 7.746606 2.433734 6.302372 3.806570 8.394187 1.391184 8.695655 2.783625 9.784683 0.000000 4.543559 8.555629 4.265676 5.563896 4.749231 5.940025 2.431726 7.720443 3.763945 6.262028 2.782599 8.704573 1.389177 8.324667 2.415325 10.043649 0.000000 8.555607 4.543560 5.563886 4.265667 5.940028 4.749236 7.720439 2.431727 6.262023 3.763946 8.704564 2.782600 8.324668 1.389178 10.043641 2.415325 9.713244 0.000000 4.007688 8.736298 5.033515 6.322059 5.080565 6.356677 2.806184 8.333059 4.281730 6.859412 2.406905 9.153972 2.407100 9.112817 1.392454 10.531696 1.393728 10.494019 0.000000 8.736281 4.007687 6.322056 5.033509 6.356681 5.080571 8.333060 2.806186 6.859413 4.281731 9.153968 2.406906 9.112821 2.407100 10.531693 1.392454 10.494023 1.393728 11.137577 0.000000 4.909965 7.454772 2.661281 3.837018 3.773861 4.675787 2.145016 6.061987 2.650360 4.692533 3.386046 7.224575 1.083218 6.442784 3.866826 8.476769 2.148486 7.816887 3.391107 8.733306 0.000000 7.454744 4.909968 3.836999 2.661267 4.675786 3.773862 6.061978 2.145015 4.692521 2.650360 7.224560 3.386046 6.442780 1.083218 8.476757 3.866825 7.816884 2.148485 8.733299 3.391106 5.815535 0.000000 2.809995 8.169920 5.696211 6.836420 5.094256 6.340758 3.409725 8.470604 4.678462 7.066431 2.144919 8.987651 3.866191 9.507340 1.082707 10.373066 3.399731 10.826324 2.155465 11.215602 4.949375 9.367599 0.000000 8.169912 2.809991 6.836429 5.696212 6.340764 5.094263 8.470613 3.409726 7.066441 4.678463 8.987655 2.144919 9.507352 3.866190 10.373070 1.082707 10.826335 3.399730 11.215608 2.155465 9.367614 4.949374 10.877030 0.000000 5.626818 9.480324 4.935200 6.204162 5.645019 6.779817 3.409543 8.432082 4.619718 7.006079 3.866060 9.502642 2.145270 8.901057 3.398950 10.808823 1.083471 10.280223 2.155048 11.156988 2.473018 8.287805 4.298603 11.640827 0.000000 9.480299 5.626818 6.204145 4.935187 6.779819 5.645023 8.432074 3.409543 7.006070 4.619718 9.502630 3.866061 8.901052 2.145270 10.808813 3.398951 10.280219 1.083471 11.156980 2.155049 8.287803 2.473016 11.640814 4.298603 10.759437 0.000000 4.844823 9.770392 6.092300 7.388891 6.139602 7.424969 3.890115 9.416946 5.365639 7.943364 3.385846 10.229627 3.392862 10.187916 2.143311 11.609422 2.156021 11.570772 1.083969 12.221296 4.292052 9.787601 2.475048 12.281875 2.491077 12.221265 0.000000 9.770376 4.844820 7.388888 6.092294 7.424974 6.139609 9.416947 3.890116 7.943365 5.365640 10.229622 3.385847 10.187920 3.392862 11.609419 2.143311 11.570775 2.156021 12.221296 1.083969 9.787607 4.292051 12.281868 2.475047 12.221272 2.491078 13.304965 0.000000 C14H8Cl2N4 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 0 295.0825999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;4;5;6;21;22;23;24;25;26;27;28/rA:28nCl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7053,2.2094,-.1633;-2.7053,2.2094,-.1633;.6569,-1.4931,-.6612;-.6569,-1.4931,-.6612;.6552,.2083,.9831;-.6552,.2083,.9831;2.7639,-.5499,.0411;-2.7638,-.5499,.0411;1.2893,-.5904,.1056;-1.2893,-.5904,.1056;3.5017,.6416,-.0319;-3.5017,.6416,-.0319;3.468,-1.7634,.0538;-3.468,-1.7634,.0537;4.8923,.6251,-.0689;-4.8923,.6251,-.0689;4.8566,-1.7882,.0252;-4.8566,-1.7882,.0252;5.5688,-.5915,-.0315;-5.5688,-.5915,-.0315;2.9078,-2.6891,.1039;-2.9078,-2.6891,.1039;5.4385,1.5576,-.1354;-5.4385,1.5575,-.1354;5.3797,-2.7367,.0491;-5.3797,-2.7367,.049;6.6525,-.5978,-.055;-6.6525,-.5978,-.0551; 0.7473876 0.1446867 0.1237003 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= 868 RedAO= T EigKep= 1.04D-06 NBF= 868 NBsUse= 864 1.00D-06 EigRej= 8.89D-07 NBFU= 864 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= 947 947 947 947 947 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.91287472520 -1677.97424415163 -0.061369426429 -1677.97418775600 0.000056395626 -1677.97464562928 -0.000457873278 -1677.97470972351 -0.000064094231 -1677.97471261942 -0.000002895907 -1677.97471309210 -0.000000472676 -1677.97471313866 -0.000000046567 -1677.97471314512 -0.000000006462 -1677.97471314538 -0.000000000257 -1677.97471314548 -0.000000000096 -1677.97471314526 0.000000000215 -1677.97471315 12 1.672268526106e+03 -7.197039413116e+03 2.222855025613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322651956 LenY= 11321674824 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. PT8447.300S 2024-08-21T23:41:16.000 -101.56098 -101.56098 -14.39140 -14.39112 -14.39071 -14.39042 -10.27905 -10.27903 -10.25342 -10.25342 -10.21460 -10.21460 -10.19517 -10.19517 -10.19293 -10.19293 -10.19176 -10.19176 -10.18668 -10.18668 -9.47582 -9.47581 -7.23967 -7.23967 -7.23109 -7.23109 -7.23061 -7.23061 -1.10359 -1.01611 -0.92704 -0.90571 -0.88661 -0.84856 -0.84697 -0.79816 -0.77024 -0.76291 -0.75022 -0.74588 -0.70891 -0.63376 -0.63312 -0.61804 -0.61473 -0.59692 -0.54902 -0.54262 -0.50597 -0.49861 -0.49015 -0.48450 -0.47156 -0.45923 -0.45061 -0.44043 -0.44031 -0.41517 -0.41224 -0.39748 -0.39286 -0.38218 -0.37689 -0.37441 -0.37000 -0.36369 -0.35373 -0.34582 -0.34507 -0.33782 -0.32050 -0.32003 -0.28026 -0.26985 -0.26268 -0.26093 -0.24824 -0.11422 -0.09004 -0.04050 -0.03375 -0.03290 -0.01273 -0.00303 0.00281 0.00402 0.01457 0.02249 0.02918 0.03008 0.03813 0.03992 0.04892 0.05207 0.05295 0.05605 0.06040 0.06671 0.06695 0.07110 0.07170 0.08061 0.08552 0.09017 0.09178 0.09593 0.10389 0.10767 0.10851 0.11082 0.11451 0.11833 0.12111 0.12170 0.13190 0.13492 0.13560 0.13809 0.13864 0.14876 0.15128 0.15592 0.16350 0.16702 0.16796 0.16802 0.17475 0.17539 0.17802 0.18159 0.18544 0.18926 0.18971 0.19271 0.19294 0.19450 0.19987 0.20154 0.20266 0.20297 0.20716 0.20874 0.21232 0.21544 0.21914 0.22148 0.22390 0.22517 0.22931 0.23320 0.23480 0.24021 0.24043 0.24602 0.25048 0.25135 0.25768 0.26112 0.26278 0.26627 0.26875 0.27433 0.27741 0.28053 0.28426 0.28650 0.29301 0.29409 0.29608 0.30184 0.30303 0.30365 0.30394 0.31612 0.32111 0.32533 0.32700 0.33678 0.33914 0.33957 0.35143 0.35481 0.35946 0.36654 0.36763 0.37188 0.37327 0.38294 0.38378 0.38987 0.39203 0.39661 0.40512 0.40515 0.41315 0.41879 0.42288 0.42415 0.42491 0.43400 0.43623 0.43886 0.44560 0.44630 0.44950 0.45430 0.45643 0.46288 0.46936 0.47064 0.47339 0.47649 0.48327 0.49026 0.49192 0.49437 0.51366 0.51579 0.51805 0.52342 0.52425 0.52994 0.53594 0.54252 0.54361 0.55184 0.55275 0.55926 0.56173 0.56232 0.56292 0.56786 0.57031 0.57454 0.57643 0.58779 0.58866 0.58936 0.59212 0.59583 0.59901 0.60078 0.60129 0.61236 0.61722 0.61780 0.61878 0.62190 0.63030 0.63335 0.63448 0.64236 0.64533 0.65182 0.65800 0.65967 0.66724 0.67074 0.68129 0.68406 0.69322 0.69439 0.69657 0.70445 0.71411 0.72114 0.72201 0.73099 0.73588 0.73924 0.74966 0.75856 0.76120 0.77087 0.77092 0.77191 0.77270 0.79208 0.79208 0.80020 0.80444 0.81094 0.81563 0.82172 0.83045 0.83270 0.83560 0.84074 0.84910 0.85410 0.86282 0.87528 0.88998 0.89448 0.90939 0.91547 0.91834 0.92689 0.93418 0.94343 0.94639 0.95168 0.95796 0.97298 0.97812 0.98183 0.98510 1.00224 1.00291 1.00724 1.01368 1.02444 1.02851 1.03387 1.04352 1.05508 1.06983 1.07087 1.08300 1.08820 1.08952 1.09632 1.09706 1.10587 1.11131 1.12101 1.12854 1.13469 1.13513 1.13926 1.15013 1.15255 1.15475 1.16457 1.16727 1.16735 1.16849 1.17816 1.17927 1.18013 1.18336 1.19022 1.19047 1.20309 1.20450 1.21452 1.22423 1.22706 1.23336 1.24029 1.24038 1.24259 1.24907 1.25317 1.26259 1.26276 1.26724 1.27087 1.27318 1.28014 1.28420 1.29204 1.29943 1.30118 1.30317 1.31712 1.31865 1.32575 1.33223 1.33446 1.34416 1.34600 1.35692 1.36151 1.36512 1.37671 1.37748 1.38448 1.38916 1.39031 1.39337 1.40747 1.41373 1.41576 1.42621 1.43143 1.43392 1.44333 1.44508 1.44541 1.45456 1.46340 1.47737 1.48201 1.48810 1.48835 1.50219 1.51091 1.51157 1.52218 1.53928 1.54442 1.56183 1.57540 1.58961 1.59889 1.60063 1.60701 1.62114 1.62188 1.63193 1.63975 1.64416 1.66269 1.66876 1.67667 1.68401 1.68484 1.69651 1.69951 1.70684 1.71850 1.72620 1.74516 1.75526 1.75952 1.76341 1.82964 1.83343 1.84603 1.85898 1.86512 1.87634 1.89664 1.90890 1.92784 1.93072 1.93632 1.94484 1.94527 1.95242 1.97488 1.97684 1.99343 1.99579 2.01965 2.02022 2.02199 2.02280 2.03807 2.05436 2.05651 2.05708 2.07214 2.08029 2.08171 2.09172 2.09392 2.12088 2.12902 2.13903 2.14479 2.15749 2.16257 2.17187 2.19640 2.19896 2.22001 2.23185 2.23211 2.25091 2.25718 2.26763 2.27259 2.28304 2.28955 2.31045 2.32217 2.34829 2.35305 2.36138 2.36871 2.37491 2.38627 2.39646 2.40260 2.40865 2.41608 2.42296 2.42833 2.44062 2.46321 2.46874 2.47174 2.49143 2.49536 2.54257 2.54992 2.56460 2.57285 2.57920 2.60732 2.61050 2.61320 2.62910 2.63502 2.63700 2.65615 2.66251 2.66432 2.66895 2.68793 2.69054 2.71379 2.72130 2.74985 2.75664 2.76597 2.77053 2.77840 2.78415 2.79432 2.80364 2.81212 2.82941 2.83285 2.84494 2.84538 2.84755 2.86002 2.86348 2.86809 2.87931 2.89315 2.90328 2.90417 2.91017 2.91327 2.91849 2.92148 2.94052 2.95092 2.95565 2.97590 2.97691 2.99754 3.01164 3.01684 3.02233 3.03224 3.04130 3.05013 3.06347 3.07432 3.07856 3.09234 3.10687 3.13607 3.14286 3.15247 3.16436 3.17314 3.18266 3.20308 3.22421 3.22477 3.22851 3.23414 3.24270 3.24571 3.24906 3.26708 3.26838 3.28393 3.29583 3.30032 3.30476 3.31402 3.32904 3.35081 3.35307 3.35710 3.36271 3.36694 3.37767 3.39632 3.40181 3.40529 3.40888 3.42835 3.43384 3.44227 3.45224 3.46561 3.48388 3.49074 3.51459 3.51527 3.53669 3.54690 3.54743 3.54857 3.56609 3.58116 3.58428 3.60217 3.60240 3.61210 3.61986 3.63824 3.64544 3.68012 3.68128 3.70625 3.71477 3.73175 3.73479 3.74666 3.75055 3.75475 3.75604 3.77910 3.78473 3.80569 3.82677 3.82828 3.83410 3.83604 3.84103 3.85673 3.90312 3.92258 3.99550 4.02816 4.03699 4.04454 4.07037 4.07279 4.07890 4.09334 4.11053 4.11617 4.15226 4.16297 4.16543 4.17158 4.17432 4.18580 4.19742 4.22475 4.23316 4.23670 4.24560 4.25878 4.27324 4.28639 4.29000 4.29326 4.29427 4.30362 4.31591 4.31610 4.34356 4.34492 4.34884 4.37207 4.37880 4.38665 4.39071 4.40877 4.41948 4.42317 4.44035 4.46060 4.46413 4.47749 4.51886 4.51916 4.53453 4.53844 4.55796 4.57346 4.58142 4.58621 4.60716 4.63614 4.64561 4.67313 4.68862 4.69214 4.69613 4.70902 4.73208 4.73246 4.75669 4.78537 4.83698 4.86186 4.90389 4.91591 4.93184 4.95045 4.97539 4.98913 4.99254 5.02693 5.06341 5.08029 5.15210 5.18691 5.19954 5.20452 5.24156 5.26148 5.27208 5.27443 5.28799 5.29775 5.33509 5.37135 5.44332 5.46893 5.50379 5.50669 5.54878 5.74140 5.74227 5.82500 5.83287 5.88472 5.89421 5.90455 5.90620 5.93733 5.94206 5.95628 5.96214 6.01870 6.06261 6.19989 6.20371 6.33893 6.58828 6.59213 6.63990 7.07448 7.08009 7.09500 7.09702 7.13711 7.13718 7.14647 7.15332 7.15429 7.16583 7.19293 7.21772 7.26277 7.27471 7.28385 7.28505 7.29047 7.29572 7.31873 7.34025 7.34398 7.37277 7.39220 7.39264 7.41268 7.42241 7.42978 7.43615 7.44213 7.44905 7.45529 7.46008 7.53878 7.54721 7.56277 7.58514 7.62002 7.62699 7.66351 7.66524 7.70179 7.84795 7.84884 7.84925 7.85324 7.88168 7.91425 7.92418 7.94068 7.95145 7.96067 7.97081 7.97570 7.98181 8.00916 8.01660 8.20835 8.25290 8.26316 8.28543 8.31114 8.31404 8.34419 8.41176 8.43568 8.46248 8.47499 8.60111 8.65978 9.36386 9.36741 10.03794 10.09234 10.12202 10.15111 10.21662 10.22222 10.39737 10.40183 10.43709 10.45624 10.54783 10.56931 10.71490 10.85304 10.85387 10.91809 11.03408 11.10495 11.28589 11.39530 11.50884 12.19674 23.94363 23.98769 24.89805 24.89954 24.92647 24.96085 25.05528 25.14987 25.34156 25.34963 25.39212 25.39370 25.77257 25.77437 26.11707 26.15080 27.13536 27.17863 28.30269 28.37991 36.05780 36.06784 36.23306 36.39042 216.06427 216.11792 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 Cl Cl N N N N C C C C C C C C C C C C C C H H H H H H H H -0.367816 -0.367814 -0.558893 -0.558889 -0.501570 -0.501563 0.658938 0.658945 0.653394 0.653379 0.838304 0.838297 -0.309531 -0.309524 -0.572406 -0.572412 -0.291075 -0.291071 -0.193647 -0.193646 0.165278 0.165278 0.161153 0.161153 0.158467 0.158467 0.159402 0.159402 -0.00000 0.0000 -3.4586 -0.0944 3.4599 -76.0768 -124.1587 -137.8206 0.0001 0.0001 -6.2428 36.6085 -11.4733 -25.1352 0.0001 0.0001 -6.2428 0.0002 -5.7493 -3.6779 -0.0001 -45.1230 -3.7373 0.0000 10.3864 8.6347 -0.0005 -6929.1110 -1601.0271 -266.5981 0.0018 0.0022 0.0006 -26.8316 -0.0004 -10.8503 -1616.4813 -1724.5554 -349.4775 -16.3103 0.0011 -0.0002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Clofentezine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.9747131 RMSD=5.829e-09 Dipole=-0.0007848,-1.361097,0.0183398 Quadrupole=27.2175425,-8.6602355,-18.5573071,-0.0193183,-0.011834,4.7798554 PG=C01 [X(C14H8Cl2N4)] 0 -2.704684698 2.1957840017 0.3758465071 0 2.7059336375 2.1926557982 0.3740882947 0 -0.6582739244 -1.5143779627 0.8218501593 0 0.6554917299 -1.5151322089 0.8214326786 0 -0.6561366029 0.2095385685 -0.7987991019 0 0.6543098635 0.2087769829 -0.7992243695 0 -2.764911187 -0.5603389966 0.1333467015 0 2.7627893274 -0.5635413777 0.1315749394 0 -1.2903581624 -0.6007957678 0.0678104563 0 1.2881489467 -0.602283006 0.0669865449 0 -3.5020856242 0.6304812811 0.2230259904 0 3.5014079711 0.6264217941 0.2207677158 0 -3.4697351569 -1.7731386734 0.1041429506 0 3.4661826165 -1.7771603884 0.1019374862 0 -4.8926775516 0.6142139125 0.260209551 0 4.8920031931 0.6085345668 0.257061631 0 -4.8584025021 -1.7975065811 0.13282781 0 4.8548390963 -1.8031457424 0.1297352723 0 -5.5698495912 -0.6012912668 0.2062461983 0 5.5677252998 -0.607759243 0.2026816005 0 -2.9101012005 -2.6984433943 0.0410312621 0 2.9054323442 -2.7018139327 0.0391933159 0 -5.43828288 1.5460064182 0.3397875479 0 5.4387449628 1.5396915144 0.3362778517 0 -5.3820634691 -2.7453114131 0.0960296197 0 5.3773711897 -2.7515608486 0.0926162017 0 -6.6535397298 -0.6073569483 0.2300609871 0 6.6514226553 -0.61508575 0.2258037738