Gaussian 16 GINC-FUENTE ALCAMI Optimization Clofentezine CONF1 water 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=Water) 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:-2.5904,2.1168,.3954;2.5915,2.1145,.3762;-.6506,-1.5276,.8168;.6471,-1.5288,.8165;-.6472,.1329,-.8354;.6455,.1309,-.8364;-2.7413,-.5878,.1173;2.739,-.5925,.1148;-1.2758,-.6467,.0444;1.2734,-.6496,.0431;-3.436,.6162,.2361;3.4348,.6117,.2249;-3.4713,-1.7748,.0789;3.4682,-1.7804,.085;-4.82,.6386,.2915;4.8189,.6334,.2792;-4.8545,-1.7604,.1273;4.8514,-1.7667,.133;-5.5274,-.5518,.2287;5.5254,-.5579,.2248;-2.9457,-2.7163,-.0092;2.9421,-2.7222,.0039;-5.3424,1.5801,.3906;5.3419,1.5754,.371;-5.4045,-2.6902,.0849;5.4008,-2.6972,.0978;-6.608,-.5285,.2684;6.606,-.5351,.2636; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460950/Gau-1709571.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460950/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 water 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 1.2978 1.328 1.328 1.2927 1.333 1.333 1.4685 1.3951 1.394 1.4684 1.3952 1.3941 1.3853 1.3853 1.3841 1.0819 1.3841 1.0819 1.3861 1.0813 1.3861 1.0813 1.387 1.0811 1.3871 1.0811 1.0815 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 118.1189 118.1078 118.1118 118.1299 122.3963 119.1512 118.4502 122.3549 119.2023 118.44 123.3541 117.8746 118.6827 123.3476 117.9048 118.6614 120.872 118.0755 120.9872 120.9058 118.0381 120.9886 120.9016 119.2612 119.8267 120.9046 119.2724 119.8123 119.6152 120.0279 120.3554 119.6217 120.0114 120.3654 119.7616 119.8767 120.3617 119.7643 119.8825 120.3532 120.2681 119.3241 120.4055 120.264 119.3227 120.4111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.0385 7.5586 -175.9162 -7.5275 175.8994 -0.058 -7.5082 175.9931 7.579 -175.8724 132.7787 -50.5295 -46.6505 130.0412 -3.5252 179.4699 175.9079 -1.0971 -179.1385 -0.3223 1.4096 -179.7742 -133.1219 50.1404 46.2656 -130.4722 3.5943 -179.4528 -175.7976 1.1554 179.158 0.3466 -1.4305 179.7581 -177.0712 2.4848 0.0154 179.5713 176.9737 -2.5685 -0.0643 -179.6066 -0.6389 179.3012 -179.4485 0.4916 0.6135 -179.3198 179.4186 -0.5148 0.7848 -179.7544 -178.7697 0.6911 -0.7835 179.7576 178.7571 -0.7018 -0.4772 -179.9321 179.5831 0.1281 0.5126 179.9656 -179.5543 -0.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1642.1703727492 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= 1.25D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.27D-07 NBFU= 501 Berny optimization. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00646 0.01197 0.01860 0.01875 0.02170 0.02192 0.02197 0.02233 0.02237 0.02252 0.02259 0.02266 0.02271 0.02273 0.02274 0.02278 0.02282 0.02282 0.02287 0.02482 0.02635 0.02666 0.02842 0.03623 0.15088 0.15987 0.15997 0.15999 0.16000 0.16000 0.16007 0.16139 0.16478 0.21992 0.22000 0.22518 0.22664 0.24220 0.24483 0.24951 0.24966 0.24986 0.24992 0.25291 0.25848 0.27712 0.28908 0.30741 0.32533 0.35766 0.35783 0.35810 0.35824 0.35834 0.35841 0.35861 0.35929 0.35932 0.38713 0.43024 0.43222 0.43374 0.44774 0.46935 0.47046 0.47331 0.47928 0.47987 0.48264 0.48601 0.52923 0.53127 0.55343 0.59414 0.61302 0.61639 0.75175 -5.62377256e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 3.33382 3.33381 2.48739 2.53462 2.53462 2.47814 2.54247 2.54247 2.78965 2.64832 2.64846 2.78965 2.64832 2.64847 2.62791 2.62791 2.62695 2.04681 2.62695 2.04681 2.63249 2.04540 2.63249 2.04540 2.63406 2.04672 2.63406 2.04672 2.04759 2.04759 2.05982 2.05982 2.06024 2.06024 2.14545 2.07320 2.06454 2.14545 2.07320 2.06453 2.15767 2.05506 2.06841 2.15766 2.05506 2.06842 2.10954 2.05655 2.11602 2.10955 2.05655 2.11602 2.11018 2.07314 2.09969 2.11018 2.07314 2.09968 2.08516 2.09190 2.10609 2.08516 2.09190 2.10609 2.09100 2.09150 2.10069 2.09100 2.09150 2.10069 2.09926 2.08241 2.10148 2.09926 2.08241 2.10148 -0.00001 0.11455 -3.09691 -0.11452 3.09687 0.00002 -0.11458 3.09738 0.11455 -3.09735 2.23764 -0.97015 -0.90512 2.17027 -0.06624 3.12611 3.07652 -0.01432 -3.11851 0.00251 0.02197 -3.14020 -2.23770 0.97004 0.90508 -2.17037 0.06625 -3.12610 -3.07652 0.01432 3.11849 -0.00252 -0.02197 3.14020 -3.09549 0.03699 -0.00316 3.12932 3.09549 -0.03699 0.00316 -3.12932 -0.01212 3.12801 -3.13283 0.00731 0.01212 -3.12801 3.13282 -0.00731 0.01346 -3.13619 -3.11895 0.01460 -0.01346 3.13619 3.11895 -0.01460 -0.00592 -3.13937 3.13714 0.00368 0.00592 3.13937 -3.13714 -0.00368 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -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 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00002 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 -0.00016 0.00019 0.00016 0.00000 0.00019 0.00016 -0.00019 -0.00016 0.00004 0.00007 0.00000 0.00003 -0.00006 -0.00005 -0.00003 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00007 -0.00001 -0.00004 0.00007 0.00005 0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00008 -0.00003 -0.00009 -0.00004 0.00002 -0.00002 0.00004 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00008 0.00013 0.00008 0.00013 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00007 0.00000 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00024 -0.00015 0.00019 0.00021 -0.00002 0.00024 0.00015 -0.00019 -0.00021 -0.00004 0.00004 -0.00009 -0.00001 -0.00004 -0.00007 0.00001 -0.00002 0.00005 0.00005 0.00000 -0.00000 0.00004 0.00006 0.00008 0.00009 0.00004 0.00006 -0.00000 0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 3.33388 3.33388 2.48739 2.53458 2.53459 2.47810 2.54247 2.54248 2.78967 2.64830 2.64848 2.78967 2.64830 2.64848 2.62791 2.62791 2.62695 2.04682 2.62695 2.04682 2.63250 2.04539 2.63250 2.04539 2.63407 2.04672 2.63407 2.04672 2.04759 2.04759 2.05983 2.05983 2.06025 2.06025 2.14548 2.07318 2.06452 2.14549 2.07318 2.06452 2.15767 2.05507 2.06840 2.15767 2.05507 2.06840 2.10952 2.05654 2.11605 2.10952 2.05654 2.11605 2.11017 2.07315 2.09968 2.11018 2.07315 2.09968 2.08514 2.09192 2.10609 2.08514 2.09191 2.10609 2.09100 2.09150 2.10068 2.09100 2.09150 2.10068 2.09926 2.08243 2.10147 2.09926 2.08243 2.10147 0.00001 0.11432 -3.09706 -0.11434 3.09708 -0.00001 -0.11434 3.09753 0.11436 -3.09756 2.23760 -0.97011 -0.90521 2.17026 -0.06628 3.12604 3.07653 -0.01434 -3.11845 0.00256 0.02197 -3.14020 -2.23766 0.97009 0.90516 -2.17028 0.06629 -3.12604 -3.07652 0.01434 3.11845 -0.00256 -0.02198 3.14020 -3.09550 0.03699 -0.00314 3.12935 3.09549 -0.03700 0.00314 -3.12935 -0.01211 3.12802 -3.13281 0.00732 0.01211 -3.12802 3.13281 -0.00732 0.01346 -3.13618 -3.11896 0.01459 -0.01346 3.13618 3.11896 -0.01459 -0.00593 -3.13939 3.13713 0.00366 0.00593 3.13939 -3.13713 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000931 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.239126e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 1.7642 1.7642 1.3163 1.3413 1.3413 1.3114 1.3454 1.3454 1.4762 1.4014 1.4015 1.4762 1.4014 1.4015 1.3906 1.3906 1.3901 1.0831 1.3901 1.0831 1.3931 1.0824 1.3931 1.0824 1.3939 1.0831 1.3939 1.0831 1.0835 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 118.0189 118.0189 118.0428 118.0429 122.9251 118.7856 118.2893 122.9255 118.7854 118.289 123.6251 117.7462 118.5114 123.6251 117.7462 118.5116 120.868 117.8318 121.239 120.8682 117.8316 121.239 120.9042 118.7821 120.3032 120.9043 118.7821 120.303 119.4709 119.8569 120.6702 119.471 119.8568 120.6701 119.8052 119.8342 120.3605 119.8052 119.8341 120.3606 120.2787 119.3136 120.4061 120.2786 119.3136 120.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0008 6.5633 -177.4396 -6.5617 177.4378 0.0009 -6.5649 177.4668 6.5631 -177.4651 128.2074 -55.5855 -51.8596 124.3475 -3.795 179.1128 176.2717 -0.8204 -178.6772 0.1439 1.2588 -179.92 -128.2106 55.579 51.8573 -124.3531 3.7961 -179.1121 -176.2715 0.8204 178.6765 -0.1443 -1.2588 179.9204 -177.3586 2.1192 -0.181 179.2968 177.3584 -2.1195 0.181 -179.2968 -0.6946 179.222 -179.4979 0.4187 0.6945 -179.2219 179.4975 -0.4189 0.771 -179.6903 -178.7024 0.8363 -0.771 179.6902 178.7025 -0.8363 -0.3392 -179.8728 179.7447 0.211 0.3392 179.8729 -179.7448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275531627 PCM SMD-Coulomb. 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4.308724 5.600352 4.709666 5.910348 2.428564 7.722403 3.764345 6.262771 2.780080 8.696688 1.390121 8.333601 2.416940 10.039215 0.000000 8.517264 4.542579 5.600348 4.308713 5.910373 4.709693 7.722412 2.428567 6.262781 3.764343 8.696699 2.780081 8.333601 1.390120 10.039225 2.416939 9.723592 0.000000 4.011596 8.690085 5.037779 6.327027 5.065314 6.344681 2.802820 8.329123 4.278360 6.854474 2.404289 9.138720 2.408651 9.115594 1.393052 10.518184 1.393885 10.496721 0.000000 8.690089 4.011592 6.327032 5.037785 6.344685 5.065318 8.329127 2.802824 6.854475 4.278361 9.138726 2.404291 9.115590 2.408650 10.518190 1.393052 10.496718 1.393885 11.131505 0.000000 4.902095 7.427787 2.769484 3.917707 3.707528 4.625539 2.144566 6.069424 2.656293 4.699496 3.385346 7.224811 1.083127 6.455875 3.870342 8.481710 2.150595 7.832457 3.393159 8.743504 0.000000 7.427806 4.902097 3.917694 2.769449 4.625592 3.707585 6.069445 2.144568 4.699524 2.656290 7.224833 3.385346 6.455883 1.083127 8.481729 3.870339 7.832465 2.150592 8.743515 3.393157 5.833482 0.000000 2.822741 8.115361 5.647740 6.794922 5.124547 6.362538 3.409129 8.458912 4.671853 7.054481 2.145709 8.962907 3.869486 9.501098 1.082377 10.346900 3.401200 10.817268 2.156475 11.196573 4.952573 9.369518 0.000000 8.115357 2.822734 6.794935 5.647765 6.362503 5.124510 8.458904 3.409130 7.054462 4.671855 8.962902 2.145708 9.501083 3.869484 10.346896 1.082377 10.817256 3.401199 11.196564 2.156474 9.369497 4.952570 10.844244 0.000000 5.625517 9.445366 5.000366 6.260831 5.592457 6.739226 3.406491 8.438072 4.622016 7.010460 3.863151 9.499019 2.145590 8.915251 3.399752 10.809943 1.083079 10.297106 2.154550 11.166112 2.475477 8.308740 4.299250 11.637253 0.000000 9.445374 5.625516 6.260822 5.000345 6.739261 5.592494 8.438084 3.406494 7.010475 4.622012 9.499032 3.863152 8.915253 2.145588 10.809953 3.399752 10.297108 1.083079 11.166117 2.154551 8.308736 2.475472 11.637266 4.299250 10.783809 0.000000 4.851277 9.722534 6.096789 7.394267 6.123251 7.411711 3.886328 9.412638 5.361860 7.938009 3.383225 10.213446 3.393641 10.190959 2.143045 11.594960 2.155411 11.573876 1.083537 12.214986 4.293519 9.798505 2.475731 12.261357 2.489723 12.231386 0.000000 9.722537 4.851271 7.394272 6.096796 7.411714 6.123255 9.412642 3.886332 7.938009 5.361861 10.213451 3.383226 10.190955 3.393642 11.594965 2.143044 11.573873 2.155412 12.214986 1.083537 9.798495 4.293517 12.261364 2.475730 12.231382 2.489727 13.298457 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:2.6692,2.196,-.1584;-2.6692,2.196,-.1583;.6581,-1.3775,-.8075;-.6581,-1.3775,-.8075;.6557,.0908,1.0504;-.6557,.0908,1.0504;2.7633,-.5546,.037;-2.7633,-.5547,.037;1.2882,-.5942,.0804;-1.2882,-.5942,.0804;3.4917,.6409,-.0263;-3.4917,.6409,-.0262;3.4718,-1.7636,.0612;-3.4718,-1.7636,.0611;4.8822,.638,-.0473;-4.8822,.638,-.0473;4.8618,-1.7769,.0497;-4.8618,-1.7769,.0496;5.5658,-.5749,-.001;-5.5658,-.5749,-.0011;2.9167,-2.6925,.1088;-2.9167,-2.6925,.1086;5.4221,1.5741,-.1079;-5.4221,1.5741,-.1078;5.3919,-2.7209,.0816;-5.3919,-2.7209,.0814;6.6492,-.574,-.0125;-6.6492,-.574,-.0125; 0.7537175 0.1449849 0.1246777 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= 1.35D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.72D-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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. 1 -2.99330535e-03 -1.28808953e+00 -7.28997118e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.005916340 0.014634221 0.002119051 -0.005876389 0.014707063 0.002049774 -0.011747804 -0.009439156 0.008181876 0.011740916 -0.009423731 0.008132049 -0.011681495 0.006412295 -0.009829195 0.011658428 0.006422133 -0.009896362 0.002518406 -0.000991911 -0.000017053 -0.002535306 -0.000934057 0.000048023 -0.010048273 0.000774374 0.000814337 0.010060178 0.000701636 0.000763365 -0.004210162 -0.004834697 -0.000912292 0.004266756 -0.004850670 -0.000871400 0.000806398 -0.005671373 -0.000562811 -0.000819206 -0.005672090 -0.000545984 -0.003546033 0.003783888 0.000184507 0.003521632 0.003803077 0.000169040 -0.002005083 -0.004394588 -0.000209561 0.002001231 -0.004372722 -0.000184493 -0.005082258 0.000301165 0.000265903 0.005081624 0.000264175 0.000245458 0.001102648 -0.000299058 -0.000088924 -0.001130259 -0.000271176 -0.000083982 -0.000001562 0.000954612 0.000227020 0.000028859 0.000940186 0.000228218 -0.000699722 -0.001283294 -0.000143405 0.000681642 -0.001286743 -0.000148470 -0.001503895 0.000019716 0.000029488 0.001502388 0.000006726 0.000035821 0.014707063 0.005094750 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1677.90719329199 -1677.90720231705 -0.000009025068 -1677.90720233582 -0.000000018770 -1677.90720239540 -0.000000059573 -1677.90720239991 -0.000000004515 -1677.90720240066 -0.000000000752 -1677.90720240085 -0.000000000191 -1677.90720240082 0.000000000033 -1677.90720240092 -0.000000000102 -1677.90720240088 0.000000000045 -1677.90720240 10 1.672592885367e+03 -7.199877435752e+03 2.223951212461e+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) PT22636.200S 2024-08-21T23:05:59.000 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 0.397788 0.397265 0.044996 0.042970 0.069638 0.067372 0.378734 0.377986 -0.278731 -0.274664 -0.163900 -0.158896 -0.213258 -0.216913 -0.495814 -0.494705 -0.187981 -0.188926 -0.266087 -0.267433 0.175595 0.175540 0.186875 0.186888 0.174605 0.174628 0.178202 0.178225 -0.00000 -101.56484 -101.56484 -14.39650 -14.39630 -14.39621 -14.39601 -10.28439 -10.28438 -10.25530 -10.25530 -10.21603 -10.21603 -10.19637 -10.19637 -10.19425 -10.19425 -10.19223 -10.19222 -10.18739 -10.18739 -9.47957 -9.47956 -7.24411 -7.24411 -7.23444 -7.23444 -7.23403 -7.23403 -1.11113 -1.02326 -0.93245 -0.90959 -0.89145 -0.85157 -0.84971 -0.80105 -0.77470 -0.76725 -0.75217 -0.74794 -0.71283 -0.63536 -0.63522 -0.62062 -0.61701 -0.60363 -0.55158 -0.54464 -0.50988 -0.50072 -0.49197 -0.48670 -0.47282 -0.45998 -0.45205 -0.44208 -0.44194 -0.41494 -0.41404 -0.40040 -0.39629 -0.38258 -0.38105 -0.37600 -0.37128 -0.36433 -0.35465 -0.34726 -0.34711 -0.34058 -0.32465 -0.32397 -0.27932 -0.27281 -0.26381 -0.26356 -0.25355 -0.11941 -0.08887 -0.04038 -0.03305 -0.03218 -0.01762 -0.00425 0.00528 0.00622 0.01537 0.02498 0.03300 0.03310 0.03877 0.04324 0.05085 0.05232 0.05557 0.05756 0.06164 0.06612 0.06692 0.07098 0.07316 0.08070 0.09030 0.09095 0.09213 0.09714 0.10489 0.10831 0.11039 0.11192 0.11364 0.11901 0.12299 0.12394 0.13260 0.13583 0.13795 0.13837 0.14044 0.15104 0.15271 0.15959 0.16705 0.17016 0.17297 0.17401 0.17939 0.18116 0.18497 0.18752 0.19256 0.19297 0.19370 0.19478 0.19790 0.20310 0.20642 0.20969 0.21261 0.21307 0.21310 0.21495 0.21848 0.21993 0.22595 0.22850 0.23328 0.23640 0.23704 0.24009 0.24023 0.24932 0.25389 0.25587 0.25871 0.26318 0.26735 0.27111 0.27286 0.27596 0.28167 0.28214 0.28927 0.29134 0.29858 0.30153 0.30291 0.30721 0.31325 0.31451 0.31604 0.31928 0.32415 0.32713 0.33069 0.33975 0.34048 0.34420 0.36144 0.37288 0.38296 0.38884 0.39335 0.39758 0.41847 0.42587 0.43396 0.44645 0.46001 0.46229 0.47124 0.47977 0.48058 0.48720 0.49292 0.51831 0.51956 0.53053 0.53179 0.53308 0.53738 0.54008 0.54353 0.55122 0.55925 0.57448 0.57885 0.58632 0.59065 0.59252 0.59899 0.60171 0.61180 0.61599 0.62156 0.62898 0.63301 0.64112 0.64301 0.64723 0.65526 0.65752 0.66972 0.67253 0.68216 0.68813 0.69003 0.69838 0.70378 0.70945 0.72146 0.72778 0.72911 0.73976 0.75686 0.77766 0.78197 0.79211 0.79560 0.81644 0.81772 0.82488 0.82588 0.82857 0.83328 0.83741 0.84932 0.85753 0.85806 0.86256 0.87162 0.87483 0.87881 0.88233 0.88876 0.89418 0.89974 0.90057 0.90867 0.90977 0.91554 0.91607 0.92572 0.93788 0.93943 0.95162 0.96253 0.96420 0.97220 0.98504 0.99003 0.99923 1.00599 1.01115 1.01521 1.02351 1.02970 1.04500 1.04637 1.05809 1.07503 1.07678 1.08344 1.09686 1.10723 1.12295 1.12887 1.16025 1.17785 1.19163 1.19765 1.24067 1.26666 1.28043 1.28104 1.28621 1.29715 1.30331 1.32058 1.33052 1.33788 1.36208 1.38708 1.40704 1.46368 1.48401 1.48437 1.49736 1.49959 1.51680 1.52100 1.53267 1.53612 1.55901 1.56062 1.57003 1.58108 1.59095 1.59576 1.60168 1.61917 1.62137 1.64528 1.66072 1.66085 1.66950 1.67645 1.68313 1.69237 1.72173 1.72753 1.73505 1.74617 1.74846 1.75514 1.81024 1.81307 1.82391 1.83378 1.85069 1.87643 1.88401 1.88641 1.90175 1.90907 1.91823 1.92289 1.92665 1.93333 1.95502 1.96634 1.98130 1.98835 1.99513 1.99640 2.00956 2.02340 2.02623 2.03762 2.05913 2.06021 2.09370 2.14868 2.15887 2.19042 2.23279 2.23983 2.25271 2.27555 2.27830 2.30188 2.30452 2.31729 2.32101 2.33618 2.35137 2.38136 2.39083 2.39359 2.40813 2.41075 2.41400 2.43800 2.45376 2.48961 2.51142 2.53023 2.55721 2.55829 2.57025 2.57268 2.59798 2.59808 2.63349 2.65426 2.65747 2.67331 2.69503 2.69542 2.70687 2.72299 2.72546 2.73505 2.73863 2.74994 2.76185 2.76817 2.77740 2.78738 2.79359 2.80080 2.80853 2.81989 2.82063 2.83655 2.83700 2.84806 2.85149 2.86506 2.88233 2.89220 2.90524 2.94044 2.96760 3.00361 3.04817 3.05553 3.07539 3.08961 3.16354 3.17694 3.20308 3.20374 3.22334 3.24555 3.31040 3.33626 3.35138 3.37705 3.38917 3.39101 3.47382 3.51146 3.53288 3.54849 3.55628 3.62138 3.63436 3.66998 3.78594 3.81076 3.82303 3.82436 3.95006 3.96626 4.01616 4.02445 4.02781 4.04696 4.05734 4.07149 4.13372 4.13393 4.16546 4.25645 4.49134 4.51789 4.55910 4.63218 4.82688 4.82885 5.23952 5.69519 9.78578 9.83269 23.49446 23.56271 23.81130 23.86725 23.89774 23.90821 23.94282 23.96364 24.03114 24.03989 24.07404 24.07615 24.16951 24.17097 25.84210 25.87836 26.25011 26.29729 26.65391 26.72844 35.39541 35.56348 35.57615 35.58143 215.78142 215.83481 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 0.426293 0.426285 0.044356 0.044347 0.057039 0.057040 0.385808 0.385785 -0.279498 -0.279469 -0.141581 -0.141506 -0.189566 -0.189591 -0.583811 -0.583779 -0.195221 -0.195256 -0.252334 -0.252351 0.180005 0.180004 0.190001 0.190002 0.177482 0.177482 0.181018 0.181018 -0.00000 -3.91606819e-05 -1.48548484e+00 7.74349087e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -3.7757 0.0197 3.7758 -73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010 38.8102 -10.2660 -28.5442 0.0001 0.0007 -6.9010 -0.0020 -11.5262 -4.2275 -0.0005 -47.1033 -1.0668 0.0001 12.0070 9.5680 -0.0027 -6744.5306 -1551.2243 -299.9449 0.0007 0.0138 0.0010 -28.5412 -0.0040 -13.7443 -1586.1860 -1733.2546 -350.5580 -21.8427 0.0065 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1677.9072024 4.427E-9 7.898E-6 28.8543825,-7.9830359,-20.8713466,-0.0194243,-0.0140832,5.5646224 C01 [X(C14H8Cl2N4)] -0.0008413 -1.4844337 -0.056401 0.000007969 0.000011629 -0.000006683 -0.000007803 0.000012769 -0.000006271 0.000015713 0.000012136 -0.000005578 -0.000014829 0.000010944 -0.000008398 0.000025213 -0.000004437 0.000005227 -0.000024671 -0.000008088 0.000003419 -0.000004198 0.000015564 0.000002187 0.000005855 0.000011895 -0.000000236 0.000010842 -0.000011382 0.000000496 -0.000013114 -0.000005697 0.000005806 -0.000005949 -0.000019836 -0.000002148 0.000005597 -0.000019599 -0.000001880 0.000000761 -0.000004695 0.000001416 -0.000001508 -0.000003772 0.000001231 -0.000000606 0.000013009 -0.000002005 0.000000927 0.000013112 -0.000001838 0.000001982 -0.000003213 0.000002441 -0.000001633 -0.000002968 0.000002583 -0.000005419 -0.000000732 0.000000467 0.000004986 -0.000000985 0.000000422 -0.000001264 -0.000002565 0.000005385 0.000001024 -0.000002552 0.000005434 -0.000001030 -0.000001595 -0.000006394 0.000000951 -0.000001678 -0.000006341 -0.000001673 -0.000001101 0.000006144 0.000001866 -0.000001049 0.000006188 -0.000001230 -0.000002499 -0.000000524 0.000001240 -0.000002615 -0.000000550 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:-2.6686,2.1729,.4291;2.6698,2.1698,.427;-.6594,-1.4212,.96;.6569,-1.4219,.9596;-.6567,.1072,-.8488;.6547,.1064,-.8493;-2.7643,-.5699,.1437;2.7622,-.5731,.1417;-1.2893,-.6088,.0985;1.2871,-.6103,.0975;-3.492,.6234,.2463;3.4914,.6194,.2438;-3.4736,-1.777,.0801;3.47,-1.781,.0777;-4.8825,.6206,.2678;4.8818,.6149,.2643;-4.8636,-1.7899,.0917;4.86,-1.7955,.0883;-5.5668,-.5898,.182;5.5647,-.5962,.1781;-2.9191,-2.7042,.002;2.9144,-2.7076,.0001;-5.4219,1.5545,.3592;5.4224,1.5483,.3552;-5.3943,-2.7319,.0291;5.3896,-2.7382,.0254;-6.6503,-.5886,.1939;6.6482,-.5963,.1892; Gaussian 16 GINC-FUENTE ALCAMI Optimization Clofentezine CONF1 water 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:-2.6686,2.1729,.4291;2.6698,2.1698,.427;-.6594,-1.4212,.96;.6569,-1.4219,.9596;-.6567,.1072,-.8488;.6547,.1064,-.8493;-2.7643,-.5699,.1437;2.7622,-.5731,.1417;-1.2893,-.6088,.0985;1.2871,-.6103,.0975;-3.492,.6234,.2463;3.4914,.6194,.2438;-3.4736,-1.777,.0801;3.47,-1.781,.0777;-4.8825,.6206,.2678;4.8818,.6149,.2643;-4.8636,-1.7899,.0917;4.86,-1.7955,.0883;-5.5668,-.5898,.182;5.5647,-.5962,.1781;-2.9191,-2.7042,.002;2.9144,-2.7076,.0001;-5.4219,1.5545,.3592;5.4224,1.5483,.3552;-5.3943,-2.7319,.0291;5.3896,-2.7382,.0254;-6.6503,-.5886,.1939;6.6482,-.5963,.1892; Optimization Clofentezine CONF1 water 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 1.7642 1.7642 1.3163 1.3413 1.3413 1.3114 1.3454 1.3454 1.4762 1.4014 1.4015 1.4762 1.4014 1.4015 1.3906 1.3906 1.3901 1.0831 1.3901 1.0831 1.3931 1.0824 1.3931 1.0824 1.3939 1.0831 1.3939 1.0831 1.0835 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 118.0189 118.0189 118.0428 118.0429 122.9251 118.7856 118.2893 122.9255 118.7854 118.289 123.6251 117.7462 118.5114 123.6251 117.7462 118.5116 120.868 117.8318 121.239 120.8682 117.8316 121.239 120.9042 118.7821 120.3032 120.9043 118.7821 120.303 119.4709 119.8569 120.6702 119.471 119.8568 120.6701 119.8052 119.8342 120.3605 119.8052 119.8341 120.3606 120.2787 119.3136 120.4061 120.2786 119.3136 120.4062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0008 6.5633 -177.4396 -6.5617 177.4378 0.0009 -6.5649 177.4668 6.5631 -177.4651 128.2074 -55.5855 -51.8596 124.3475 -3.795 179.1128 176.2717 -0.8204 -178.6772 0.1439 1.2588 -179.92 -128.2106 55.579 51.8573 -124.3531 3.7961 -179.1121 -176.2715 0.8204 178.6765 -0.1443 -1.2588 179.9204 -177.3586 2.1192 -0.181 179.2968 177.3584 -2.1195 0.181 -179.2968 -0.6946 179.222 -179.4979 0.4187 0.6945 -179.2219 179.4975 -0.4189 0.771 -179.6903 -178.7024 0.8363 -0.771 179.6902 178.7025 -0.8363 -0.3392 -179.8728 179.7447 0.211 0.3392 179.8729 -179.7448 -0.2111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00329 0.00575 0.00635 0.01368 0.01479 0.01705 0.01708 0.01770 0.01772 0.02063 0.02102 0.02106 0.02375 0.02377 0.02489 0.02492 0.02721 0.02721 0.02795 0.02797 0.03103 0.03121 0.03423 0.03789 0.04067 0.10838 0.10838 0.11692 0.11715 0.12121 0.12121 0.12446 0.12460 0.13143 0.15267 0.15323 0.18341 0.18600 0.18811 0.19079 0.19146 0.19237 0.19289 0.22085 0.23174 0.24039 0.24732 0.24945 0.25750 0.25975 0.27727 0.32081 0.32227 0.32422 0.34365 0.35902 0.35930 0.35946 0.35991 0.36088 0.36127 0.36249 0.36271 0.41401 0.41854 0.42774 0.43631 0.44567 0.45026 0.46182 0.46187 0.47333 0.47354 0.49369 0.49807 0.50438 0.50440 0.56963 Angle between quadratic step and forces= 70.25 degrees. 1 2 0.00033702 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 3.33382 3.33381 2.48739 2.53462 2.53462 2.47814 2.54247 2.54247 2.78965 2.64832 2.64846 2.78965 2.64832 2.64847 2.62791 2.62791 2.62695 2.04681 2.62695 2.04681 2.63249 2.04540 2.63249 2.04540 2.63406 2.04672 2.63406 2.04672 2.04759 2.04759 2.05982 2.05982 2.06024 2.06024 2.14545 2.07320 2.06454 2.14545 2.07320 2.06453 2.15767 2.05506 2.06841 2.15766 2.05506 2.06842 2.10954 2.05655 2.11602 2.10955 2.05655 2.11602 2.11018 2.07314 2.09969 2.11018 2.07314 2.09968 2.08516 2.09190 2.10609 2.08516 2.09190 2.10609 2.09100 2.09150 2.10069 2.09100 2.09150 2.10069 2.09926 2.08241 2.10148 2.09926 2.08241 2.10148 -0.00001 0.11455 -3.09691 -0.11452 3.09687 0.00002 -0.11458 3.09738 0.11455 -3.09735 2.23764 -0.97015 -0.90512 2.17027 -0.06624 3.12611 3.07652 -0.01432 -3.11851 0.00251 0.02197 -3.14020 -2.23770 0.97004 0.90508 -2.17037 0.06625 -3.12610 -3.07652 0.01432 3.11849 -0.00252 -0.02197 3.14020 -3.09549 0.03699 -0.00316 3.12932 3.09549 -0.03699 0.00316 -3.12932 -0.01212 3.12801 -3.13283 0.00731 0.01212 -3.12801 3.13282 -0.00731 0.01346 -3.13619 -3.11895 0.01460 -0.01346 3.13619 3.11895 -0.01460 -0.00592 -3.13937 3.13714 0.00368 0.00592 3.13937 -3.13714 -0.00368 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00002 -0.00004 -0.00005 -0.00007 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00022 -0.00016 0.00019 0.00019 -0.00002 0.00022 0.00016 -0.00019 -0.00019 -0.00002 0.00004 -0.00007 -0.00002 -0.00002 -0.00007 0.00003 -0.00002 0.00005 0.00005 -0.00000 0.00000 0.00008 0.00008 0.00012 0.00012 0.00001 0.00006 -0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00007 0.00008 -0.00002 -0.00004 -0.00005 -0.00007 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00022 -0.00016 0.00019 0.00019 -0.00002 0.00022 0.00016 -0.00019 -0.00019 -0.00002 0.00004 -0.00007 -0.00002 -0.00002 -0.00007 0.00003 -0.00002 0.00005 0.00005 -0.00000 0.00000 0.00008 0.00008 0.00012 0.00012 0.00001 0.00006 -0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 3.33389 3.33389 2.48737 2.53458 2.53458 2.47807 2.54248 2.54248 2.78969 2.64830 2.64848 2.78969 2.64830 2.64848 2.62792 2.62792 2.62695 2.04682 2.62695 2.04682 2.63250 2.04539 2.63250 2.04539 2.63407 2.04673 2.63407 2.04673 2.04759 2.04759 2.05983 2.05983 2.06025 2.06025 2.14549 2.07317 2.06452 2.14549 2.07317 2.06452 2.15766 2.05508 2.06841 2.15766 2.05508 2.06841 2.10952 2.05655 2.11605 2.10952 2.05655 2.11605 2.11017 2.07316 2.09967 2.11017 2.07316 2.09967 2.08514 2.09192 2.10609 2.08514 2.09192 2.10609 2.09101 2.09151 2.10067 2.09101 2.09151 2.10067 2.09926 2.08244 2.10146 2.09926 2.08244 2.10146 -0.00000 0.11433 -3.09706 -0.11433 3.09706 0.00000 -0.11436 3.09754 0.11436 -3.09754 2.23762 -0.97011 -0.90520 2.17026 -0.06626 3.12604 3.07655 -0.01434 -3.11846 0.00256 0.02197 -3.14020 -2.23762 0.97011 0.90520 -2.17025 0.06626 -3.12604 -3.07655 0.01434 3.11846 -0.00256 -0.02197 3.14020 -3.09551 0.03699 -0.00314 3.12936 3.09551 -0.03699 0.00314 -3.12936 -0.01210 3.12803 -3.13282 0.00732 0.01210 -3.12803 3.13282 -0.00732 0.01345 -3.13618 -3.11897 0.01458 -0.01345 3.13618 3.11897 -0.01458 -0.00593 -3.13940 3.13712 0.00366 0.00593 3.13940 -3.13712 -0.00366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000891 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.553329e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 1.7642 1.7642 1.3163 1.3413 1.3413 1.3114 1.3454 1.3454 1.4762 1.4014 1.4015 1.4762 1.4014 1.4015 1.3906 1.3906 1.3901 1.0831 1.3901 1.0831 1.3931 1.0824 1.3931 1.0824 1.3939 1.0831 1.3939 1.0831 1.0835 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 118.0189 118.0189 118.0428 118.0429 122.9251 118.7856 118.2893 122.9255 118.7854 118.289 123.6251 117.7462 118.5114 123.6251 117.7462 118.5116 120.868 117.8318 121.239 120.8682 117.8316 121.239 120.9042 118.7821 120.3032 120.9043 118.7821 120.303 119.4709 119.8569 120.6702 119.471 119.8568 120.6701 119.8052 119.8342 120.3605 119.8052 119.8341 120.3606 120.2787 119.3136 120.4061 120.2786 119.3136 120.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0008 6.5633 -177.4396 -6.5617 177.4378 0.0009 -6.5649 177.4668 6.5631 -177.4651 128.2074 -55.5855 -51.8596 124.3475 -3.795 179.1128 176.2717 -0.8204 -178.6772 0.1439 1.2588 -179.92 -128.2106 55.579 51.8573 -124.3531 3.7961 -179.1121 -176.2715 0.8204 178.6765 -0.1443 -1.2588 179.9204 -177.3586 2.1192 -0.181 179.2968 177.3584 -2.1195 0.181 -179.2968 -0.6946 179.222 -179.4979 0.4187 0.6945 -179.2219 179.4975 -0.4189 0.771 -179.6903 -178.7024 0.8363 -0.771 179.6902 178.7025 -0.8363 -0.3392 -179.8728 179.7447 0.211 0.3392 179.8729 -179.7448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 524 A 504 A 504 818 524 77 77 1625.4503133163 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 -0.0276188422 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.338427 0.000000 4.151607 4.925744 0.000000 4.925717 4.151650 1.316269 0.000000 3.154005 4.116789 2.368058 2.708104 0.000000 4.116851 3.153935 2.708104 2.368061 1.311375 0.000000 2.759220 6.092305 2.412843 3.618868 2.425998 3.623923 0.000000 6.092313 2.759220 3.618867 2.412843 3.623923 2.426000 5.526523 0.000000 3.122422 4.848038 1.341263 2.278212 1.345416 2.277893 1.476221 4.051896 0.000000 4.848063 3.122434 2.278213 1.341265 2.277895 1.345418 4.051900 1.476218 2.576422 0.000000 1.764180 6.355519 3.565588 4.680327 3.082992 4.320035 1.401428 6.368508 2.528281 4.938061 0.000000 6.355523 1.764178 4.680338 3.565609 4.320007 3.082960 6.368503 1.401428 4.938046 2.528284 6.983390 0.000000 4.046144 7.310195 2.969916 4.237922 3.513928 4.631771 1.401505 6.351217 2.477088 4.901578 2.406219 7.367460 0.000000 7.310207 4.046144 4.237916 2.969898 4.631802 3.513964 6.351229 1.401508 4.901591 2.477086 7.367474 2.406219 6.943573 0.000000 2.708689 7.711234 4.741570 5.944324 4.400867 5.672067 2.432953 7.738351 3.801459 6.293505 1.390632 8.373887 2.787246 8.692995 0.000000 7.711235 2.708684 5.944334 4.741587 5.672046 4.400844 7.738347 2.432954 6.293493 3.801461 8.373886 1.390632 8.692983 2.787244 9.764329 0.000000 4.542580 8.517255 4.308724 5.600352 4.709666 5.910348 2.428564 7.722403 3.764345 6.262771 2.780080 8.696688 1.390121 8.333601 2.416940 10.039215 0.000000 8.517264 4.542579 5.600348 4.308713 5.910373 4.709693 7.722412 2.428567 6.262781 3.764343 8.696699 2.780081 8.333601 1.390120 10.039225 2.416939 9.723592 0.000000 4.011596 8.690085 5.037779 6.327027 5.065314 6.344681 2.802820 8.329123 4.278360 6.854474 2.404289 9.138720 2.408651 9.115594 1.393052 10.518184 1.393885 10.496721 0.000000 8.690089 4.011592 6.327032 5.037785 6.344685 5.065318 8.329127 2.802824 6.854475 4.278361 9.138726 2.404291 9.115590 2.408650 10.518190 1.393052 10.496718 1.393885 11.131505 0.000000 4.902095 7.427787 2.769484 3.917707 3.707528 4.625539 2.144566 6.069424 2.656293 4.699496 3.385346 7.224811 1.083127 6.455875 3.870342 8.481710 2.150595 7.832457 3.393159 8.743504 0.000000 7.427806 4.902097 3.917694 2.769449 4.625592 3.707585 6.069445 2.144568 4.699524 2.656290 7.224833 3.385346 6.455883 1.083127 8.481729 3.870339 7.832465 2.150592 8.743515 3.393157 5.833482 0.000000 2.822741 8.115361 5.647740 6.794922 5.124547 6.362538 3.409129 8.458912 4.671853 7.054481 2.145709 8.962907 3.869486 9.501098 1.082377 10.346900 3.401200 10.817268 2.156475 11.196573 4.952573 9.369518 0.000000 8.115357 2.822734 6.794935 5.647765 6.362503 5.124510 8.458904 3.409130 7.054462 4.671855 8.962902 2.145708 9.501083 3.869484 10.346896 1.082377 10.817256 3.401199 11.196564 2.156474 9.369497 4.952570 10.844244 0.000000 5.625517 9.445366 5.000366 6.260831 5.592457 6.739226 3.406491 8.438072 4.622016 7.010460 3.863151 9.499019 2.145590 8.915251 3.399752 10.809943 1.083079 10.297106 2.154550 11.166112 2.475477 8.308740 4.299250 11.637253 0.000000 9.445374 5.625516 6.260822 5.000345 6.739261 5.592494 8.438084 3.406494 7.010475 4.622012 9.499032 3.863152 8.915253 2.145588 10.809953 3.399752 10.297108 1.083079 11.166117 2.154551 8.308736 2.475472 11.637266 4.299250 10.783809 0.000000 4.851277 9.722534 6.096789 7.394267 6.123251 7.411711 3.886328 9.412638 5.361860 7.938009 3.383225 10.213446 3.393641 10.190959 2.143045 11.594960 2.155411 11.573876 1.083537 12.214986 4.293519 9.798505 2.475731 12.261357 2.489723 12.231386 0.000000 9.722537 4.851271 7.394272 6.096796 7.411714 6.123255 9.412642 3.886332 7.938009 5.361861 10.213451 3.383226 10.190955 3.393642 11.594965 2.143044 11.573873 2.155412 12.214986 1.083537 9.798495 4.293517 12.261364 2.475730 12.231382 2.489727 13.298457 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:2.6692,2.196,-.1584;-2.6692,2.196,-.1583;.6581,-1.3775,-.8075;-.6581,-1.3775,-.8075;.6557,.0908,1.0504;-.6557,.0908,1.0504;2.7633,-.5546,.037;-2.7633,-.5547,.037;1.2882,-.5942,.0804;-1.2882,-.5942,.0804;3.4917,.6409,-.0263;-3.4917,.6409,-.0262;3.4718,-1.7636,.0612;-3.4718,-1.7636,.0611;4.8822,.638,-.0473;-4.8822,.638,-.0473;4.8618,-1.7769,.0497;-4.8618,-1.7769,.0496;5.5658,-.5749,-.001;-5.5658,-.5749,-.0011;2.9167,-2.6925,.1088;-2.9167,-2.6925,.1086;5.4221,1.5741,-.1079;-5.4221,1.5741,-.1078;5.3919,-2.7209,.0816;-5.3919,-2.7209,.0814;6.6492,-.574,-.0125;-6.6492,-.574,-.0125; 0.7537175 0.1449849 0.1246777 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= 1.35D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.72D-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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.90720240097 -1677.90720240089 0.000000000078 -1677.90720240 2 1.672592885212e+03 -7.199877435600e+03 2.223951212464e+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= 78.3553, EpsInf= 1.7778) 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= 3.83D+02 9.74D+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= 6.23D+01 1.10D+00. 84 vectors produced by pass 2 Test12= 3.75D-14 1.15D-09 XBig12= 4.43D-01 8.31D-02. 84 vectors produced by pass 3 Test12= 3.75D-14 1.15D-09 XBig12= 2.42D-03 7.22D-03. 84 vectors produced by pass 4 Test12= 3.75D-14 1.15D-09 XBig12= 1.25D-05 5.63D-04. 84 vectors produced by pass 5 Test12= 3.75D-14 1.15D-09 XBig12= 3.68D-08 2.94D-05. 50 vectors produced by pass 6 Test12= 3.75D-14 1.15D-09 XBig12= 8.75D-11 8.73D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.15D-09 XBig12= 1.41D-13 3.56D-08. 1 vectors produced by pass 8 Test12= 3.75D-14 1.15D-09 XBig12= 2.38D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 558 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.010 -0.000 333.895 0.002 8.748 184.111 448.969 0.000 384.518 0.002 20.100 215.432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14323S 2024-08-21T23:36:15.000 -101.56484 -101.56484 -14.39650 -14.39630 -14.39621 -14.39601 -10.28439 -10.28438 -10.25530 -10.25530 -10.21603 -10.21603 -10.19637 -10.19637 -10.19425 -10.19425 -10.19223 -10.19222 -10.18739 -10.18739 -9.47957 -9.47956 -7.24411 -7.24411 -7.23444 -7.23444 -7.23403 -7.23403 -1.11113 -1.02326 -0.93245 -0.90959 -0.89145 -0.85157 -0.84971 -0.80105 -0.77470 -0.76725 -0.75217 -0.74794 -0.71283 -0.63536 -0.63522 -0.62062 -0.61701 -0.60363 -0.55158 -0.54464 -0.50988 -0.50072 -0.49197 -0.48670 -0.47282 -0.45998 -0.45205 -0.44208 -0.44194 -0.41494 -0.41404 -0.40040 -0.39629 -0.38258 -0.38105 -0.37600 -0.37128 -0.36433 -0.35465 -0.34726 -0.34711 -0.34058 -0.32465 -0.32397 -0.27932 -0.27281 -0.26381 -0.26356 -0.25355 -0.11941 -0.08887 -0.04038 -0.03305 -0.03218 -0.01762 -0.00425 0.00528 0.00622 0.01537 0.02498 0.03300 0.03310 0.03877 0.04324 0.05085 0.05232 0.05557 0.05756 0.06164 0.06612 0.06692 0.07098 0.07316 0.08070 0.09030 0.09095 0.09213 0.09714 0.10489 0.10831 0.11039 0.11192 0.11364 0.11901 0.12299 0.12394 0.13260 0.13583 0.13795 0.13837 0.14044 0.15104 0.15271 0.15959 0.16705 0.17016 0.17297 0.17401 0.17939 0.18116 0.18497 0.18752 0.19256 0.19297 0.19370 0.19478 0.19790 0.20310 0.20642 0.20969 0.21261 0.21307 0.21310 0.21495 0.21848 0.21993 0.22595 0.22850 0.23328 0.23640 0.23704 0.24009 0.24023 0.24932 0.25389 0.25587 0.25871 0.26318 0.26735 0.27111 0.27286 0.27596 0.28167 0.28214 0.28927 0.29134 0.29858 0.30153 0.30291 0.30721 0.31325 0.31451 0.31604 0.31928 0.32415 0.32713 0.33069 0.33975 0.34048 0.34420 0.36144 0.37288 0.38296 0.38884 0.39335 0.39758 0.41847 0.42587 0.43396 0.44645 0.46001 0.46229 0.47124 0.47977 0.48058 0.48720 0.49292 0.51831 0.51956 0.53053 0.53179 0.53308 0.53738 0.54008 0.54353 0.55122 0.55925 0.57448 0.57885 0.58632 0.59065 0.59252 0.59899 0.60171 0.61180 0.61599 0.62156 0.62898 0.63301 0.64112 0.64301 0.64723 0.65526 0.65752 0.66972 0.67253 0.68216 0.68813 0.69003 0.69838 0.70378 0.70945 0.72146 0.72778 0.72911 0.73976 0.75686 0.77766 0.78197 0.79211 0.79560 0.81644 0.81772 0.82488 0.82588 0.82857 0.83328 0.83741 0.84932 0.85753 0.85806 0.86256 0.87162 0.87483 0.87881 0.88233 0.88876 0.89418 0.89974 0.90057 0.90867 0.90977 0.91554 0.91607 0.92572 0.93788 0.93943 0.95162 0.96253 0.96420 0.97220 0.98504 0.99003 0.99923 1.00599 1.01115 1.01521 1.02351 1.02970 1.04500 1.04637 1.05809 1.07503 1.07678 1.08344 1.09686 1.10723 1.12295 1.12887 1.16025 1.17785 1.19163 1.19765 1.24067 1.26666 1.28043 1.28104 1.28621 1.29715 1.30331 1.32058 1.33052 1.33788 1.36208 1.38708 1.40704 1.46368 1.48401 1.48437 1.49736 1.49959 1.51680 1.52100 1.53267 1.53612 1.55901 1.56062 1.57003 1.58108 1.59095 1.59576 1.60168 1.61917 1.62137 1.64528 1.66072 1.66085 1.66950 1.67645 1.68313 1.69237 1.72173 1.72753 1.73505 1.74617 1.74846 1.75514 1.81024 1.81307 1.82391 1.83378 1.85069 1.87643 1.88401 1.88641 1.90175 1.90907 1.91823 1.92289 1.92665 1.93333 1.95502 1.96634 1.98130 1.98835 1.99513 1.99640 2.00956 2.02340 2.02623 2.03762 2.05913 2.06021 2.09370 2.14868 2.15887 2.19042 2.23279 2.23983 2.25271 2.27555 2.27830 2.30188 2.30452 2.31729 2.32101 2.33618 2.35137 2.38136 2.39083 2.39359 2.40813 2.41075 2.41400 2.43800 2.45376 2.48961 2.51142 2.53023 2.55721 2.55829 2.57025 2.57268 2.59798 2.59808 2.63349 2.65426 2.65747 2.67331 2.69503 2.69542 2.70687 2.72299 2.72546 2.73505 2.73863 2.74994 2.76185 2.76817 2.77740 2.78738 2.79359 2.80080 2.80853 2.81989 2.82063 2.83655 2.83700 2.84806 2.85149 2.86506 2.88233 2.89220 2.90524 2.94044 2.96760 3.00361 3.04817 3.05553 3.07539 3.08961 3.16354 3.17694 3.20308 3.20374 3.22334 3.24555 3.31040 3.33626 3.35138 3.37705 3.38917 3.39101 3.47382 3.51146 3.53288 3.54849 3.55628 3.62138 3.63436 3.66998 3.78594 3.81076 3.82303 3.82436 3.95006 3.96626 4.01616 4.02445 4.02781 4.04696 4.05734 4.07149 4.13372 4.13393 4.16546 4.25645 4.49134 4.51789 4.55910 4.63218 4.82688 4.82885 5.23952 5.69519 9.78578 9.83269 23.49446 23.56271 23.81130 23.86725 23.89774 23.90821 23.94282 23.96364 24.03114 24.03989 24.07404 24.07615 24.16951 24.17097 25.84210 25.87836 26.25011 26.29729 26.65391 26.72844 35.39541 35.56348 35.57615 35.58143 215.78142 215.83481 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 0.426293 0.426285 0.044356 0.044347 0.057039 0.057040 0.385808 0.385785 -0.279498 -0.279469 -0.141581 -0.141506 -0.189566 -0.189591 -0.583811 -0.583779 -0.195221 -0.195256 -0.252334 -0.252351 0.180005 0.180004 0.190001 0.190002 0.177482 0.177482 0.181018 0.181018 -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 0.426293 0.426285 0.044356 0.044347 0.057039 0.057040 0.385808 0.385785 -0.279498 -0.279469 -0.141581 -0.141506 -0.009562 -0.009587 -0.393810 -0.393778 -0.017739 -0.017774 -0.071317 -0.071333 0.00000 -3.91491297e-05 -1.48548476e+00 7.74346516e-03 4.44009847e+02 -9.33839334e-05 3.33894682e+02 1.72211044e-03 8.74758533e+00 1.84111055e+02 -9.4694 -5.9826 -3.7089 -0.0033 -0.0019 -0.0018 17.6831 25.2919 46.3039 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 17.6526 25.2170 46.0019 69.9131 88.2704 104.2980 153.7859 173.0591 185.2397 210.4466 281.2727 287.5667 356.5067 360.3432 363.8041 370.3166 428.0458 460.2468 464.0619 472.4877 514.7708 535.9492 569.9841 632.1317 649.6809 665.2838 675.5801 713.6539 740.0956 743.4026 751.1187 770.4380 771.2757 843.4778 864.9523 885.2994 889.0929 966.1998 977.9690 978.1179 1013.5636 1013.6683 1030.0640 1041.8605 1049.8923 1054.3078 1093.4542 1098.2055 1143.5004 1146.8850 1154.0646 1186.1547 1186.2221 1275.8283 1292.1859 1296.8773 1313.4662 1333.6695 1342.7723 1415.5264 1454.6088 1460.9369 1487.9373 1500.7956 1512.8397 1516.5858 1600.5181 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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:-2.6686,2.1729,.4291;2.6698,2.1698,.427;-.6594,-1.4212,.96;.6569,-1.4219,.9596;-.6567,.1072,-.8488;.6547,.1064,-.8493;-2.7643,-.5699,.1437;2.7622,-.5731,.1417;-1.2893,-.6088,.0985;1.2871,-.6103,.0975;-3.492,.6234,.2463;3.4914,.6194,.2438;-3.4736,-1.777,.0801;3.47,-1.781,.0777;-4.8825,.6206,.2678;4.8818,.6149,.2643;-4.8636,-1.7899,.0917;4.86,-1.7955,.0883;-5.5668,-.5898,.182;5.5647,-.5962,.1781;-2.9191,-2.7042,.002;2.9144,-2.7076,.0001;-5.4219,1.5545,.3592;5.4224,1.5483,.3552;-5.3943,-2.7319,.0291;5.3896,-2.7382,.0254;-6.6503,-.5886,.1939;6.6482,-.5963,.1892; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Clofentezine CONF1 water 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 1625.4503133163 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 -0.0276188422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.338427 0.000000 4.151607 4.925744 0.000000 4.925717 4.151650 1.316269 0.000000 3.154005 4.116789 2.368058 2.708104 0.000000 4.116851 3.153935 2.708104 2.368061 1.311375 0.000000 2.759220 6.092305 2.412843 3.618868 2.425998 3.623923 0.000000 6.092313 2.759220 3.618867 2.412843 3.623923 2.426000 5.526523 0.000000 3.122422 4.848038 1.341263 2.278212 1.345416 2.277893 1.476221 4.051896 0.000000 4.848063 3.122434 2.278213 1.341265 2.277895 1.345418 4.051900 1.476218 2.576422 0.000000 1.764180 6.355519 3.565588 4.680327 3.082992 4.320035 1.401428 6.368508 2.528281 4.938061 0.000000 6.355523 1.764178 4.680338 3.565609 4.320007 3.082960 6.368503 1.401428 4.938046 2.528284 6.983390 0.000000 4.046144 7.310195 2.969916 4.237922 3.513928 4.631771 1.401505 6.351217 2.477088 4.901578 2.406219 7.367460 0.000000 7.310207 4.046144 4.237916 2.969898 4.631802 3.513964 6.351229 1.401508 4.901591 2.477086 7.367474 2.406219 6.943573 0.000000 2.708689 7.711234 4.741570 5.944324 4.400867 5.672067 2.432953 7.738351 3.801459 6.293505 1.390632 8.373887 2.787246 8.692995 0.000000 7.711235 2.708684 5.944334 4.741587 5.672046 4.400844 7.738347 2.432954 6.293493 3.801461 8.373886 1.390632 8.692983 2.787244 9.764329 0.000000 4.542580 8.517255 4.308724 5.600352 4.709666 5.910348 2.428564 7.722403 3.764345 6.262771 2.780080 8.696688 1.390121 8.333601 2.416940 10.039215 0.000000 8.517264 4.542579 5.600348 4.308713 5.910373 4.709693 7.722412 2.428567 6.262781 3.764343 8.696699 2.780081 8.333601 1.390120 10.039225 2.416939 9.723592 0.000000 4.011596 8.690085 5.037779 6.327027 5.065314 6.344681 2.802820 8.329123 4.278360 6.854474 2.404289 9.138720 2.408651 9.115594 1.393052 10.518184 1.393885 10.496721 0.000000 8.690089 4.011592 6.327032 5.037785 6.344685 5.065318 8.329127 2.802824 6.854475 4.278361 9.138726 2.404291 9.115590 2.408650 10.518190 1.393052 10.496718 1.393885 11.131505 0.000000 4.902095 7.427787 2.769484 3.917707 3.707528 4.625539 2.144566 6.069424 2.656293 4.699496 3.385346 7.224811 1.083127 6.455875 3.870342 8.481710 2.150595 7.832457 3.393159 8.743504 0.000000 7.427806 4.902097 3.917694 2.769449 4.625592 3.707585 6.069445 2.144568 4.699524 2.656290 7.224833 3.385346 6.455883 1.083127 8.481729 3.870339 7.832465 2.150592 8.743515 3.393157 5.833482 0.000000 2.822741 8.115361 5.647740 6.794922 5.124547 6.362538 3.409129 8.458912 4.671853 7.054481 2.145709 8.962907 3.869486 9.501098 1.082377 10.346900 3.401200 10.817268 2.156475 11.196573 4.952573 9.369518 0.000000 8.115357 2.822734 6.794935 5.647765 6.362503 5.124510 8.458904 3.409130 7.054462 4.671855 8.962902 2.145708 9.501083 3.869484 10.346896 1.082377 10.817256 3.401199 11.196564 2.156474 9.369497 4.952570 10.844244 0.000000 5.625517 9.445366 5.000366 6.260831 5.592457 6.739226 3.406491 8.438072 4.622016 7.010460 3.863151 9.499019 2.145590 8.915251 3.399752 10.809943 1.083079 10.297106 2.154550 11.166112 2.475477 8.308740 4.299250 11.637253 0.000000 9.445374 5.625516 6.260822 5.000345 6.739261 5.592494 8.438084 3.406494 7.010475 4.622012 9.499032 3.863152 8.915253 2.145588 10.809953 3.399752 10.297108 1.083079 11.166117 2.154551 8.308736 2.475472 11.637266 4.299250 10.783809 0.000000 4.851277 9.722534 6.096789 7.394267 6.123251 7.411711 3.886328 9.412638 5.361860 7.938009 3.383225 10.213446 3.393641 10.190959 2.143045 11.594960 2.155411 11.573876 1.083537 12.214986 4.293519 9.798505 2.475731 12.261357 2.489723 12.231386 0.000000 9.722537 4.851271 7.394272 6.096796 7.411714 6.123255 9.412642 3.886332 7.938009 5.361861 10.213451 3.383226 10.190955 3.393642 11.594965 2.143044 11.573873 2.155412 12.214986 1.083537 9.798495 4.293517 12.261364 2.475730 12.231382 2.489727 13.298457 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:2.6692,2.196,-.1584;-2.6692,2.196,-.1583;.6581,-1.3775,-.8075;-.6581,-1.3775,-.8075;.6557,.0908,1.0504;-.6557,.0908,1.0504;2.7633,-.5546,.037;-2.7633,-.5547,.037;1.2882,-.5942,.0804;-1.2882,-.5942,.0804;3.4917,.6409,-.0263;-3.4917,.6409,-.0262;3.4718,-1.7636,.0612;-3.4718,-1.7636,.0611;4.8822,.638,-.0473;-4.8822,.638,-.0473;4.8618,-1.7769,.0497;-4.8618,-1.7769,.0496;5.5658,-.5749,-.001;-5.5658,-.5749,-.0011;2.9167,-2.6925,.1088;-2.9167,-2.6925,.1086;5.4221,1.5741,-.1079;-5.4221,1.5741,-.1078;5.3919,-2.7209,.0816;-5.3919,-2.7209,.0814;6.6492,-.574,-.0125;-6.6492,-.574,-.0125; 0.7537175 0.1449849 0.1246777 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= 1.35D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.72D-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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.90720240092 -1677.90720240 1 1.672592885191e+03 -7.199877435035e+03 2.223951211919e+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. PT190.100S 2024-08-21T23:36:40.000 -101.56484 -101.56484 -14.39650 -14.39630 -14.39621 -14.39601 -10.28439 -10.28438 -10.25530 -10.25530 -10.21603 -10.21603 -10.19637 -10.19637 -10.19425 -10.19425 -10.19223 -10.19222 -10.18739 -10.18739 -9.47957 -9.47956 -7.24411 -7.24411 -7.23444 -7.23444 -7.23403 -7.23403 -1.11113 -1.02326 -0.93245 -0.90959 -0.89145 -0.85157 -0.84971 -0.80105 -0.77470 -0.76725 -0.75217 -0.74794 -0.71283 -0.63536 -0.63522 -0.62062 -0.61701 -0.60363 -0.55158 -0.54464 -0.50988 -0.50072 -0.49197 -0.48670 -0.47282 -0.45998 -0.45205 -0.44208 -0.44194 -0.41494 -0.41404 -0.40040 -0.39629 -0.38258 -0.38105 -0.37600 -0.37128 -0.36433 -0.35465 -0.34726 -0.34711 -0.34058 -0.32465 -0.32397 -0.27932 -0.27281 -0.26381 -0.26356 -0.25355 -0.11941 -0.08887 -0.04038 -0.03305 -0.03218 -0.01762 -0.00425 0.00528 0.00622 0.01537 0.02498 0.03300 0.03310 0.03877 0.04324 0.05085 0.05232 0.05557 0.05756 0.06164 0.06612 0.06692 0.07098 0.07316 0.08070 0.09030 0.09095 0.09213 0.09714 0.10489 0.10831 0.11039 0.11192 0.11364 0.11901 0.12299 0.12394 0.13260 0.13583 0.13795 0.13837 0.14044 0.15104 0.15271 0.15959 0.16705 0.17016 0.17297 0.17401 0.17939 0.18116 0.18497 0.18752 0.19256 0.19297 0.19370 0.19478 0.19790 0.20310 0.20642 0.20969 0.21261 0.21307 0.21310 0.21495 0.21848 0.21993 0.22595 0.22850 0.23328 0.23640 0.23704 0.24009 0.24023 0.24932 0.25389 0.25587 0.25871 0.26318 0.26735 0.27111 0.27286 0.27596 0.28167 0.28214 0.28927 0.29134 0.29858 0.30153 0.30291 0.30721 0.31325 0.31451 0.31604 0.31928 0.32415 0.32713 0.33069 0.33975 0.34048 0.34420 0.36144 0.37288 0.38296 0.38884 0.39335 0.39758 0.41847 0.42587 0.43396 0.44645 0.46001 0.46229 0.47124 0.47977 0.48058 0.48720 0.49292 0.51831 0.51956 0.53053 0.53179 0.53308 0.53738 0.54008 0.54353 0.55122 0.55925 0.57448 0.57885 0.58632 0.59065 0.59252 0.59899 0.60171 0.61180 0.61599 0.62156 0.62898 0.63301 0.64112 0.64301 0.64723 0.65526 0.65752 0.66972 0.67253 0.68216 0.68813 0.69003 0.69838 0.70378 0.70945 0.72146 0.72778 0.72911 0.73976 0.75686 0.77766 0.78197 0.79211 0.79560 0.81644 0.81772 0.82488 0.82588 0.82857 0.83328 0.83741 0.84932 0.85753 0.85806 0.86256 0.87162 0.87483 0.87881 0.88233 0.88876 0.89418 0.89974 0.90057 0.90867 0.90977 0.91554 0.91607 0.92572 0.93788 0.93943 0.95162 0.96253 0.96420 0.97220 0.98504 0.99003 0.99923 1.00599 1.01115 1.01521 1.02351 1.02970 1.04500 1.04637 1.05809 1.07503 1.07678 1.08344 1.09686 1.10723 1.12295 1.12887 1.16025 1.17785 1.19163 1.19765 1.24067 1.26666 1.28043 1.28104 1.28621 1.29715 1.30331 1.32058 1.33052 1.33788 1.36208 1.38708 1.40704 1.46368 1.48401 1.48437 1.49736 1.49959 1.51680 1.52100 1.53267 1.53612 1.55901 1.56062 1.57003 1.58108 1.59095 1.59576 1.60168 1.61917 1.62137 1.64528 1.66072 1.66085 1.66950 1.67645 1.68313 1.69237 1.72173 1.72753 1.73505 1.74617 1.74846 1.75514 1.81024 1.81307 1.82391 1.83378 1.85069 1.87643 1.88401 1.88641 1.90175 1.90907 1.91823 1.92289 1.92665 1.93333 1.95502 1.96634 1.98130 1.98835 1.99513 1.99640 2.00956 2.02340 2.02623 2.03762 2.05913 2.06021 2.09370 2.14868 2.15887 2.19042 2.23279 2.23983 2.25271 2.27555 2.27830 2.30188 2.30452 2.31729 2.32101 2.33618 2.35137 2.38136 2.39083 2.39359 2.40813 2.41075 2.41400 2.43800 2.45376 2.48961 2.51142 2.53023 2.55721 2.55829 2.57025 2.57268 2.59798 2.59808 2.63349 2.65426 2.65747 2.67331 2.69503 2.69542 2.70687 2.72299 2.72546 2.73505 2.73863 2.74994 2.76185 2.76817 2.77740 2.78738 2.79359 2.80080 2.80853 2.81989 2.82063 2.83655 2.83700 2.84806 2.85149 2.86506 2.88233 2.89220 2.90524 2.94044 2.96760 3.00361 3.04817 3.05553 3.07539 3.08961 3.16354 3.17694 3.20308 3.20374 3.22334 3.24555 3.31040 3.33626 3.35138 3.37705 3.38917 3.39101 3.47382 3.51146 3.53288 3.54849 3.55628 3.62138 3.63436 3.66998 3.78594 3.81076 3.82303 3.82436 3.95006 3.96626 4.01616 4.02445 4.02781 4.04696 4.05734 4.07149 4.13372 4.13393 4.16546 4.25645 4.49134 4.51789 4.55910 4.63218 4.82688 4.82885 5.23952 5.69519 9.78578 9.83269 23.49446 23.56271 23.81130 23.86725 23.89774 23.90821 23.94282 23.96364 24.03114 24.03989 24.07404 24.07615 24.16951 24.17097 25.84210 25.87836 26.25011 26.29729 26.65391 26.72844 35.39541 35.56348 35.57615 35.58143 215.78142 215.83481 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 0.426293 0.426285 0.044356 0.044347 0.057039 0.057040 0.385808 0.385785 -0.279498 -0.279469 -0.141581 -0.141506 -0.189566 -0.189591 -0.583811 -0.583779 -0.195221 -0.195256 -0.252334 -0.252351 0.180005 0.180004 0.190001 0.190002 0.177482 0.177482 0.181018 0.181018 -0.00000 -0.0001 -3.7757 0.0197 3.7758 -73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010 38.8102 -10.2660 -28.5442 0.0001 0.0007 -6.9010 -0.0020 -11.5262 -4.2275 -0.0005 -47.1033 -1.0668 0.0001 12.0070 9.5680 -0.0027 -6744.5303 -1551.2243 -299.9449 0.0007 0.0138 0.0010 -28.5412 -0.0040 -13.7443 -1586.1860 -1733.2546 -350.5580 -21.8427 0.0065 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Clofentezine CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.9072024 RMSD=3.864e-09 Dipole=-0.0008414,-1.4844336,-0.056401 Quadrupole=28.854387,-7.9830383,-20.8713488,-0.0194243,-0.0140832,5.5646223 PG=C01 [X(C14H8Cl2N4)] 0 -2.6685813306 2.1728711742 0.4290978878 0 2.6698442532 2.1697908229 0.4270080876 0 -0.6593971735 -1.4211694901 0.9600311281 0 0.6568715431 -1.4219394798 0.9595622382 0 -0.65670286 0.1071786113 -0.8487931557 0 0.6546717722 0.1064139911 -0.8492614665 0 -2.7643190261 -0.5698772782 0.1436872514 0 2.762202299 -0.5730877168 0.1417321799 0 -1.2893049725 -0.6088191318 0.0984691868 0 1.2871160774 -0.6103363579 0.0975391435 0 -3.4920266249 0.623398246 0.2463303173 0 3.4913621971 0.6193529241 0.2437713817 0 -3.4735619247 -1.7770016809 0.0801104587 0 3.4700096409 -1.7810361738 0.0777470161 0 -4.88249008 0.6205883739 0.2677919144 0 4.881836349 0.6149370206 0.2642537205 0 -4.8635754011 -1.7898517924 0.0916620956 0 4.8600141586 -1.7954919055 0.0883203439 0 -5.5668067705 -0.5897612236 0.1820125606 0 5.5646955603 -0.5962073977 0.1780842505 0 -2.9190778093 -2.7041532108 0.001992921 0 2.9144026841 -2.7075531793 0.0000845981 0 -5.4218765771 1.5545285189 0.3592127429 0 5.422365264 1.5482607174 0.3552229263 0 -5.3942513179 -2.7319368827 0.0290632643 0 5.3895553569 -2.7381949284 0.0254171184 0 -6.6502783351 -0.5885859237 0.1938796954 0 6.6481757954 -0.5962809855 0.18918731 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=Water) 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:-2.6686,2.1729,.4291;2.6698,2.1698,.427;-.6594,-1.4212,.96;.6569,-1.4219,.9596;-.6567,.1072,-.8488;.6547,.1064,-.8493;-2.7643,-.5699,.1437;2.7622,-.5731,.1417;-1.2893,-.6088,.0985;1.2871,-.6103,.0975;-3.492,.6234,.2463;3.4914,.6194,.2438;-3.4736,-1.777,.0801;3.47,-1.781,.0777;-4.8825,.6206,.2678;4.8818,.6149,.2643;-4.8636,-1.7899,.0917;4.86,-1.7955,.0883;-5.5668,-.5898,.182;5.5647,-.5962,.1781;-2.9191,-2.7042,.002;2.9144,-2.7076,.0001;-5.4219,1.5545,.3592;5.4224,1.5483,.3552;-5.3943,-2.7319,.0291;5.3896,-2.7382,.0254;-6.6503,-.5886,.1939;6.6482,-.5963,.1892; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 water 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 1625.4503133163 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 -0.0276188422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.338427 0.000000 4.151607 4.925744 0.000000 4.925717 4.151650 1.316269 0.000000 3.154005 4.116789 2.368058 2.708104 0.000000 4.116851 3.153935 2.708104 2.368061 1.311375 0.000000 2.759220 6.092305 2.412843 3.618868 2.425998 3.623923 0.000000 6.092313 2.759220 3.618867 2.412843 3.623923 2.426000 5.526523 0.000000 3.122422 4.848038 1.341263 2.278212 1.345416 2.277893 1.476221 4.051896 0.000000 4.848063 3.122434 2.278213 1.341265 2.277895 1.345418 4.051900 1.476218 2.576422 0.000000 1.764180 6.355519 3.565588 4.680327 3.082992 4.320035 1.401428 6.368508 2.528281 4.938061 0.000000 6.355523 1.764178 4.680338 3.565609 4.320007 3.082960 6.368503 1.401428 4.938046 2.528284 6.983390 0.000000 4.046144 7.310195 2.969916 4.237922 3.513928 4.631771 1.401505 6.351217 2.477088 4.901578 2.406219 7.367460 0.000000 7.310207 4.046144 4.237916 2.969898 4.631802 3.513964 6.351229 1.401508 4.901591 2.477086 7.367474 2.406219 6.943573 0.000000 2.708689 7.711234 4.741570 5.944324 4.400867 5.672067 2.432953 7.738351 3.801459 6.293505 1.390632 8.373887 2.787246 8.692995 0.000000 7.711235 2.708684 5.944334 4.741587 5.672046 4.400844 7.738347 2.432954 6.293493 3.801461 8.373886 1.390632 8.692983 2.787244 9.764329 0.000000 4.542580 8.517255 4.308724 5.600352 4.709666 5.910348 2.428564 7.722403 3.764345 6.262771 2.780080 8.696688 1.390121 8.333601 2.416940 10.039215 0.000000 8.517264 4.542579 5.600348 4.308713 5.910373 4.709693 7.722412 2.428567 6.262781 3.764343 8.696699 2.780081 8.333601 1.390120 10.039225 2.416939 9.723592 0.000000 4.011596 8.690085 5.037779 6.327027 5.065314 6.344681 2.802820 8.329123 4.278360 6.854474 2.404289 9.138720 2.408651 9.115594 1.393052 10.518184 1.393885 10.496721 0.000000 8.690089 4.011592 6.327032 5.037785 6.344685 5.065318 8.329127 2.802824 6.854475 4.278361 9.138726 2.404291 9.115590 2.408650 10.518190 1.393052 10.496718 1.393885 11.131505 0.000000 4.902095 7.427787 2.769484 3.917707 3.707528 4.625539 2.144566 6.069424 2.656293 4.699496 3.385346 7.224811 1.083127 6.455875 3.870342 8.481710 2.150595 7.832457 3.393159 8.743504 0.000000 7.427806 4.902097 3.917694 2.769449 4.625592 3.707585 6.069445 2.144568 4.699524 2.656290 7.224833 3.385346 6.455883 1.083127 8.481729 3.870339 7.832465 2.150592 8.743515 3.393157 5.833482 0.000000 2.822741 8.115361 5.647740 6.794922 5.124547 6.362538 3.409129 8.458912 4.671853 7.054481 2.145709 8.962907 3.869486 9.501098 1.082377 10.346900 3.401200 10.817268 2.156475 11.196573 4.952573 9.369518 0.000000 8.115357 2.822734 6.794935 5.647765 6.362503 5.124510 8.458904 3.409130 7.054462 4.671855 8.962902 2.145708 9.501083 3.869484 10.346896 1.082377 10.817256 3.401199 11.196564 2.156474 9.369497 4.952570 10.844244 0.000000 5.625517 9.445366 5.000366 6.260831 5.592457 6.739226 3.406491 8.438072 4.622016 7.010460 3.863151 9.499019 2.145590 8.915251 3.399752 10.809943 1.083079 10.297106 2.154550 11.166112 2.475477 8.308740 4.299250 11.637253 0.000000 9.445374 5.625516 6.260822 5.000345 6.739261 5.592494 8.438084 3.406494 7.010475 4.622012 9.499032 3.863152 8.915253 2.145588 10.809953 3.399752 10.297108 1.083079 11.166117 2.154551 8.308736 2.475472 11.637266 4.299250 10.783809 0.000000 4.851277 9.722534 6.096789 7.394267 6.123251 7.411711 3.886328 9.412638 5.361860 7.938009 3.383225 10.213446 3.393641 10.190959 2.143045 11.594960 2.155411 11.573876 1.083537 12.214986 4.293519 9.798505 2.475731 12.261357 2.489723 12.231386 0.000000 9.722537 4.851271 7.394272 6.096796 7.411714 6.123255 9.412642 3.886332 7.938009 5.361861 10.213451 3.383226 10.190955 3.393642 11.594965 2.143044 11.573873 2.155412 12.214986 1.083537 9.798495 4.293517 12.261364 2.475730 12.231382 2.489727 13.298457 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:2.6692,2.196,-.1584;-2.6692,2.196,-.1583;.6581,-1.3775,-.8075;-.6581,-1.3775,-.8075;.6557,.0908,1.0504;-.6557,.0908,1.0504;2.7633,-.5546,.037;-2.7633,-.5547,.037;1.2882,-.5942,.0804;-1.2882,-.5942,.0804;3.4917,.6409,-.0263;-3.4917,.6409,-.0262;3.4718,-1.7636,.0612;-3.4718,-1.7636,.0611;4.8822,.638,-.0473;-4.8822,.638,-.0473;4.8618,-1.7769,.0497;-4.8618,-1.7769,.0496;5.5658,-.5749,-.001;-5.5658,-.5749,-.0011;2.9167,-2.6925,.1088;-2.9167,-2.6925,.1086;5.4221,1.5741,-.1079;-5.4221,1.5741,-.1078;5.3919,-2.7209,.0816;-5.3919,-2.7209,.0814;6.6492,-.574,-.0125;-6.6492,-.574,-.0125; 0.7537175 0.1449849 0.1246777 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= 1.35D-06 NBF= 504 NBsUse= 501 1.00D-06 EigRej= 6.72D-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= 514 514 514 514 514 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.90720240092 -1677.90720240 1 1.672592885191e+03 -7.199877435035e+03 2.223951211919e+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 2.2677 546.75 0.0045 0.000 75 78 0.23916 77 78 0.66624 -1677.82386746 2 Singlet-A 3.2161 385.52 0.0021 0.000 75 78 0.66469 77 78 -0.23812 3 Singlet-A 3.2409 382.56 0.0009 0.000 76 78 0.68907 77 79 0.13246 4 Singlet-A 3.2705 379.10 0.0070 0.000 75 79 0.22090 76 78 -0.14056 77 79 0.65063 5 Singlet-A 3.5290 351.33 0.0051 0.000 74 78 0.70416 6 Singlet-A 3.6083 343.61 0.0002 0.000 73 78 0.70130 7 Singlet-A 4.0535 305.87 0.1429 0.000 75 79 0.66322 77 79 -0.22567 8 Singlet-A 4.1007 302.35 0.0264 0.000 76 79 0.69895 9 Singlet-A 4.3554 284.67 0.4044 0.000 74 79 0.69727 10 Singlet-A 4.5486 272.58 0.0015 0.000 73 79 0.68556 PT6982S 2024-08-21T23:51:21.000 -101.56484 -101.56484 -14.39650 -14.39630 -14.39621 -14.39601 -10.28439 -10.28438 -10.25530 -10.25530 -10.21603 -10.21603 -10.19637 -10.19637 -10.19425 -10.19425 -10.19223 -10.19222 -10.18739 -10.18739 -9.47957 -9.47956 -7.24411 -7.24411 -7.23444 -7.23444 -7.23403 -7.23403 -1.11113 -1.02326 -0.93245 -0.90959 -0.89145 -0.85157 -0.84971 -0.80105 -0.77470 -0.76725 -0.75217 -0.74794 -0.71283 -0.63536 -0.63522 -0.62062 -0.61701 -0.60363 -0.55158 -0.54464 -0.50988 -0.50072 -0.49197 -0.48670 -0.47282 -0.45998 -0.45205 -0.44208 -0.44194 -0.41494 -0.41404 -0.40040 -0.39629 -0.38258 -0.38105 -0.37600 -0.37128 -0.36433 -0.35465 -0.34726 -0.34711 -0.34058 -0.32465 -0.32397 -0.27932 -0.27281 -0.26381 -0.26356 -0.25355 -0.11941 -0.08887 -0.04038 -0.03305 -0.03218 -0.01762 -0.00425 0.00528 0.00622 0.01537 0.02498 0.03300 0.03310 0.03877 0.04324 0.05085 0.05232 0.05557 0.05756 0.06164 0.06612 0.06692 0.07098 0.07316 0.08070 0.09030 0.09095 0.09213 0.09714 0.10489 0.10831 0.11039 0.11192 0.11364 0.11901 0.12299 0.12394 0.13260 0.13583 0.13795 0.13837 0.14044 0.15104 0.15271 0.15959 0.16705 0.17016 0.17297 0.17401 0.17939 0.18116 0.18497 0.18752 0.19256 0.19297 0.19370 0.19478 0.19790 0.20310 0.20642 0.20969 0.21261 0.21307 0.21310 0.21495 0.21848 0.21993 0.22595 0.22850 0.23328 0.23640 0.23704 0.24009 0.24023 0.24932 0.25389 0.25587 0.25871 0.26318 0.26735 0.27111 0.27286 0.27596 0.28167 0.28214 0.28927 0.29134 0.29858 0.30153 0.30291 0.30721 0.31325 0.31451 0.31604 0.31928 0.32415 0.32713 0.33069 0.33975 0.34048 0.34420 0.36144 0.37288 0.38296 0.38884 0.39335 0.39758 0.41847 0.42587 0.43396 0.44645 0.46001 0.46229 0.47124 0.47977 0.48058 0.48720 0.49292 0.51831 0.51956 0.53053 0.53179 0.53308 0.53738 0.54008 0.54353 0.55122 0.55925 0.57448 0.57885 0.58632 0.59065 0.59252 0.59899 0.60171 0.61180 0.61599 0.62156 0.62898 0.63301 0.64112 0.64301 0.64723 0.65526 0.65752 0.66972 0.67253 0.68216 0.68813 0.69003 0.69838 0.70378 0.70945 0.72146 0.72778 0.72911 0.73976 0.75686 0.77766 0.78197 0.79211 0.79560 0.81644 0.81772 0.82488 0.82588 0.82857 0.83328 0.83741 0.84932 0.85753 0.85806 0.86256 0.87162 0.87483 0.87881 0.88233 0.88876 0.89418 0.89974 0.90057 0.90867 0.90977 0.91554 0.91607 0.92572 0.93788 0.93943 0.95162 0.96253 0.96420 0.97220 0.98504 0.99003 0.99923 1.00599 1.01115 1.01521 1.02351 1.02970 1.04500 1.04637 1.05809 1.07503 1.07678 1.08344 1.09686 1.10723 1.12295 1.12887 1.16025 1.17785 1.19163 1.19765 1.24067 1.26666 1.28043 1.28104 1.28621 1.29715 1.30331 1.32058 1.33052 1.33788 1.36208 1.38708 1.40704 1.46368 1.48401 1.48437 1.49736 1.49959 1.51680 1.52100 1.53267 1.53612 1.55901 1.56062 1.57003 1.58108 1.59095 1.59576 1.60168 1.61917 1.62137 1.64528 1.66072 1.66085 1.66950 1.67645 1.68313 1.69237 1.72173 1.72753 1.73505 1.74617 1.74846 1.75514 1.81024 1.81307 1.82391 1.83378 1.85069 1.87643 1.88401 1.88641 1.90175 1.90907 1.91823 1.92289 1.92665 1.93333 1.95502 1.96634 1.98130 1.98835 1.99513 1.99640 2.00956 2.02340 2.02623 2.03762 2.05913 2.06021 2.09370 2.14868 2.15887 2.19042 2.23279 2.23983 2.25271 2.27555 2.27830 2.30188 2.30452 2.31729 2.32101 2.33618 2.35137 2.38136 2.39083 2.39359 2.40813 2.41075 2.41400 2.43800 2.45376 2.48961 2.51142 2.53023 2.55721 2.55829 2.57025 2.57268 2.59798 2.59808 2.63349 2.65426 2.65747 2.67331 2.69503 2.69542 2.70687 2.72299 2.72546 2.73505 2.73863 2.74994 2.76185 2.76817 2.77740 2.78738 2.79359 2.80080 2.80853 2.81989 2.82063 2.83655 2.83700 2.84806 2.85149 2.86506 2.88233 2.89220 2.90524 2.94044 2.96760 3.00361 3.04817 3.05553 3.07539 3.08961 3.16354 3.17694 3.20308 3.20374 3.22334 3.24555 3.31040 3.33626 3.35138 3.37705 3.38917 3.39101 3.47382 3.51146 3.53288 3.54849 3.55628 3.62138 3.63436 3.66998 3.78594 3.81076 3.82303 3.82436 3.95006 3.96626 4.01616 4.02445 4.02781 4.04696 4.05734 4.07149 4.13372 4.13393 4.16546 4.25645 4.49134 4.51789 4.55910 4.63218 4.82688 4.82885 5.23952 5.69519 9.78578 9.83269 23.49446 23.56271 23.81130 23.86725 23.89774 23.90821 23.94282 23.96364 24.03114 24.03989 24.07404 24.07615 24.16951 24.17097 25.84210 25.87836 26.25011 26.29729 26.65391 26.72844 35.39541 35.56348 35.57615 35.58143 215.78142 215.83481 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 0.426293 0.426285 0.044356 0.044347 0.057039 0.057040 0.385808 0.385785 -0.279498 -0.279469 -0.141581 -0.141506 -0.189566 -0.189591 -0.583811 -0.583779 -0.195221 -0.195256 -0.252334 -0.252351 0.180005 0.180004 0.190001 0.190002 0.177482 0.177482 0.181018 0.181018 -0.00000 -0.0001 -3.7757 0.0197 3.7758 -73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010 38.8102 -10.2660 -28.5442 0.0001 0.0007 -6.9010 -0.0020 -11.5262 -4.2275 -0.0005 -47.1033 -1.0668 0.0001 12.0070 9.5680 -0.0027 -6744.5303 -1551.2243 -299.9449 0.0007 0.0138 0.0010 -28.5412 -0.0040 -13.7443 -1586.1860 -1733.2546 -350.5580 -21.8427 0.0065 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Clofentezine CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.9072024 RMSD=4.061e-09 PG=C01 [X(C14H8Cl2N4)] 0 -2.6685813306 2.1728711742 0.4290978878 0 2.6698442532 2.1697908229 0.4270080876 0 -0.6593971735 -1.4211694901 0.9600311281 0 0.6568715431 -1.4219394798 0.9595622382 0 -0.65670286 0.1071786113 -0.8487931557 0 0.6546717722 0.1064139911 -0.8492614665 0 -2.7643190261 -0.5698772782 0.1436872514 0 2.762202299 -0.5730877168 0.1417321799 0 -1.2893049725 -0.6088191318 0.0984691868 0 1.2871160774 -0.6103363579 0.0975391435 0 -3.4920266249 0.623398246 0.2463303173 0 3.4913621971 0.6193529241 0.2437713817 0 -3.4735619247 -1.7770016809 0.0801104587 0 3.4700096409 -1.7810361738 0.0777470161 0 -4.88249008 0.6205883739 0.2677919144 0 4.881836349 0.6149370206 0.2642537205 0 -4.8635754011 -1.7898517924 0.0916620956 0 4.8600141586 -1.7954919055 0.0883203439 0 -5.5668067705 -0.5897612236 0.1820125606 0 5.5646955603 -0.5962073977 0.1780842505 0 -2.9190778093 -2.7041532108 0.001992921 0 2.9144026841 -2.7075531793 0.0000845981 0 -5.4218765771 1.5545285189 0.3592127429 0 5.422365264 1.5482607174 0.3552229263 0 -5.3942513179 -2.7319368827 0.0290632643 0 5.3895553569 -2.7381949284 0.0254171184 0 -6.6502783351 -0.5885859237 0.1938796954 0 6.6481757954 -0.5962809855 0.18918731 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=Water) 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:-2.6686,2.1729,.4291;2.6698,2.1698,.427;-.6594,-1.4212,.96;.6569,-1.4219,.9596;-.6567,.1072,-.8488;.6547,.1064,-.8493;-2.7643,-.5699,.1437;2.7622,-.5731,.1417;-1.2893,-.6088,.0985;1.2871,-.6103,.0975;-3.492,.6234,.2463;3.4914,.6194,.2438;-3.4736,-1.777,.0801;3.47,-1.781,.0777;-4.8825,.6206,.2678;4.8818,.6149,.2643;-4.8636,-1.7899,.0917;4.86,-1.7955,.0883;-5.5668,-.5898,.182;5.5647,-.5962,.1781;-2.9191,-2.7042,.002;2.9144,-2.7076,.0001;-5.4219,1.5545,.3592;5.4224,1.5483,.3552;-5.3943,-2.7319,.0291;5.3896,-2.7382,.0254;-6.6503,-.5886,.1939;6.6482,-.5963,.1892; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Clofentezine CONF1 water 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 1625.4503133163 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 -0.0276188422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.338427 0.000000 4.151607 4.925744 0.000000 4.925717 4.151650 1.316269 0.000000 3.154005 4.116789 2.368058 2.708104 0.000000 4.116851 3.153935 2.708104 2.368061 1.311375 0.000000 2.759220 6.092305 2.412843 3.618868 2.425998 3.623923 0.000000 6.092313 2.759220 3.618867 2.412843 3.623923 2.426000 5.526523 0.000000 3.122422 4.848038 1.341263 2.278212 1.345416 2.277893 1.476221 4.051896 0.000000 4.848063 3.122434 2.278213 1.341265 2.277895 1.345418 4.051900 1.476218 2.576422 0.000000 1.764180 6.355519 3.565588 4.680327 3.082992 4.320035 1.401428 6.368508 2.528281 4.938061 0.000000 6.355523 1.764178 4.680338 3.565609 4.320007 3.082960 6.368503 1.401428 4.938046 2.528284 6.983390 0.000000 4.046144 7.310195 2.969916 4.237922 3.513928 4.631771 1.401505 6.351217 2.477088 4.901578 2.406219 7.367460 0.000000 7.310207 4.046144 4.237916 2.969898 4.631802 3.513964 6.351229 1.401508 4.901591 2.477086 7.367474 2.406219 6.943573 0.000000 2.708689 7.711234 4.741570 5.944324 4.400867 5.672067 2.432953 7.738351 3.801459 6.293505 1.390632 8.373887 2.787246 8.692995 0.000000 7.711235 2.708684 5.944334 4.741587 5.672046 4.400844 7.738347 2.432954 6.293493 3.801461 8.373886 1.390632 8.692983 2.787244 9.764329 0.000000 4.542580 8.517255 4.308724 5.600352 4.709666 5.910348 2.428564 7.722403 3.764345 6.262771 2.780080 8.696688 1.390121 8.333601 2.416940 10.039215 0.000000 8.517264 4.542579 5.600348 4.308713 5.910373 4.709693 7.722412 2.428567 6.262781 3.764343 8.696699 2.780081 8.333601 1.390120 10.039225 2.416939 9.723592 0.000000 4.011596 8.690085 5.037779 6.327027 5.065314 6.344681 2.802820 8.329123 4.278360 6.854474 2.404289 9.138720 2.408651 9.115594 1.393052 10.518184 1.393885 10.496721 0.000000 8.690089 4.011592 6.327032 5.037785 6.344685 5.065318 8.329127 2.802824 6.854475 4.278361 9.138726 2.404291 9.115590 2.408650 10.518190 1.393052 10.496718 1.393885 11.131505 0.000000 4.902095 7.427787 2.769484 3.917707 3.707528 4.625539 2.144566 6.069424 2.656293 4.699496 3.385346 7.224811 1.083127 6.455875 3.870342 8.481710 2.150595 7.832457 3.393159 8.743504 0.000000 7.427806 4.902097 3.917694 2.769449 4.625592 3.707585 6.069445 2.144568 4.699524 2.656290 7.224833 3.385346 6.455883 1.083127 8.481729 3.870339 7.832465 2.150592 8.743515 3.393157 5.833482 0.000000 2.822741 8.115361 5.647740 6.794922 5.124547 6.362538 3.409129 8.458912 4.671853 7.054481 2.145709 8.962907 3.869486 9.501098 1.082377 10.346900 3.401200 10.817268 2.156475 11.196573 4.952573 9.369518 0.000000 8.115357 2.822734 6.794935 5.647765 6.362503 5.124510 8.458904 3.409130 7.054462 4.671855 8.962902 2.145708 9.501083 3.869484 10.346896 1.082377 10.817256 3.401199 11.196564 2.156474 9.369497 4.952570 10.844244 0.000000 5.625517 9.445366 5.000366 6.260831 5.592457 6.739226 3.406491 8.438072 4.622016 7.010460 3.863151 9.499019 2.145590 8.915251 3.399752 10.809943 1.083079 10.297106 2.154550 11.166112 2.475477 8.308740 4.299250 11.637253 0.000000 9.445374 5.625516 6.260822 5.000345 6.739261 5.592494 8.438084 3.406494 7.010475 4.622012 9.499032 3.863152 8.915253 2.145588 10.809953 3.399752 10.297108 1.083079 11.166117 2.154551 8.308736 2.475472 11.637266 4.299250 10.783809 0.000000 4.851277 9.722534 6.096789 7.394267 6.123251 7.411711 3.886328 9.412638 5.361860 7.938009 3.383225 10.213446 3.393641 10.190959 2.143045 11.594960 2.155411 11.573876 1.083537 12.214986 4.293519 9.798505 2.475731 12.261357 2.489723 12.231386 0.000000 9.722537 4.851271 7.394272 6.096796 7.411714 6.123255 9.412642 3.886332 7.938009 5.361861 10.213451 3.383226 10.190955 3.393642 11.594965 2.143044 11.573873 2.155412 12.214986 1.083537 9.798495 4.293517 12.261364 2.475730 12.231382 2.489727 13.298457 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:2.6692,2.196,-.1584;-2.6692,2.196,-.1583;.6581,-1.3775,-.8075;-.6581,-1.3775,-.8075;.6557,.0908,1.0504;-.6557,.0908,1.0504;2.7633,-.5546,.037;-2.7633,-.5547,.037;1.2882,-.5942,.0804;-1.2882,-.5942,.0804;3.4917,.6409,-.0263;-3.4917,.6409,-.0262;3.4718,-1.7636,.0612;-3.4718,-1.7636,.0611;4.8822,.638,-.0473;-4.8822,.638,-.0473;4.8618,-1.7769,.0497;-4.8618,-1.7769,.0496;5.5658,-.5749,-.001;-5.5658,-.5749,-.0011;2.9167,-2.6925,.1088;-2.9167,-2.6925,.1086;5.4221,1.5741,-.1079;-5.4221,1.5741,-.1078;5.3919,-2.7209,.0816;-5.3919,-2.7209,.0814;6.6492,-.574,-.0125;-6.6492,-.574,-.0125; 0.7537175 0.1449849 0.1246777 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= 1.05D-06 NBF= 868 NBsUse= 864 1.00D-06 EigRej= 9.06D-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= 954 954 954 954 954 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1677.90980234201 -1677.97089343831 -0.061091096304 -1677.97085285845 0.000040579859 -1677.97128840745 -0.000435548992 -1677.97134788232 -0.000059474874 -1677.97135051917 -0.000002636852 -1677.97135092796 -0.000000408792 -1677.97135096477 -0.000000036805 -1677.97135097092 -0.000000006156 -1677.97135097116 -0.000000000234 -1677.97135097109 0.000000000070 -1677.97135097118 -0.000000000087 -1677.97135097 12 1.672273112931e+03 -7.200029526186e+03 2.224358926760e+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. PT8374.100S 2024-08-22T00:08:53.000 -101.56270 -101.56270 -14.39395 -14.39370 -14.39366 -14.39342 -10.28097 -10.28095 -10.25311 -10.25311 -10.21395 -10.21395 -10.19464 -10.19464 -10.19239 -10.19239 -10.19052 -10.19052 -10.18580 -10.18580 -9.47754 -9.47753 -7.24136 -7.24135 -7.23281 -7.23281 -7.23238 -7.23237 -1.10529 -1.01800 -0.92852 -0.90642 -0.88768 -0.84897 -0.84718 -0.79832 -0.77108 -0.76448 -0.75015 -0.74585 -0.70963 -0.63301 -0.63273 -0.61792 -0.61506 -0.60053 -0.54929 -0.54244 -0.50766 -0.49879 -0.48980 -0.48469 -0.47061 -0.45828 -0.45006 -0.44011 -0.44001 -0.41420 -0.41320 -0.39856 -0.39429 -0.38084 -0.37939 -0.37432 -0.36955 -0.36246 -0.35352 -0.34663 -0.34518 -0.33935 -0.32346 -0.32272 -0.27864 -0.27198 -0.26285 -0.26282 -0.25210 -0.11744 -0.08726 -0.04031 -0.03353 -0.03258 -0.01748 -0.00504 0.00290 0.00420 0.01442 0.02335 0.02998 0.03104 0.03679 0.04086 0.04878 0.05165 0.05363 0.05628 0.05993 0.06550 0.06689 0.07059 0.07112 0.07968 0.08650 0.09026 0.09183 0.09555 0.10287 0.10698 0.10739 0.10934 0.11235 0.11765 0.12091 0.12220 0.13089 0.13458 0.13530 0.13680 0.13878 0.14920 0.14939 0.15478 0.16292 0.16751 0.16805 0.16825 0.17465 0.17529 0.17773 0.18131 0.18649 0.18862 0.18924 0.19192 0.19320 0.19498 0.20049 0.20199 0.20351 0.20458 0.20602 0.20667 0.21274 0.21658 0.21920 0.22037 0.22425 0.22462 0.22875 0.23324 0.23360 0.23935 0.24219 0.24564 0.25068 0.25196 0.25582 0.26117 0.26192 0.26578 0.26819 0.27566 0.27831 0.28241 0.28261 0.28753 0.28897 0.29448 0.29770 0.30048 0.30111 0.30374 0.30651 0.31829 0.32171 0.32445 0.32642 0.33759 0.33935 0.34029 0.35110 0.35595 0.36154 0.36683 0.36850 0.36859 0.37288 0.38119 0.38371 0.39142 0.39423 0.39865 0.40446 0.40563 0.41271 0.41992 0.42072 0.42372 0.42384 0.43238 0.43505 0.43951 0.44253 0.44288 0.44777 0.45261 0.45677 0.46225 0.46932 0.47013 0.47395 0.47757 0.48368 0.49020 0.49075 0.49656 0.50945 0.51202 0.51660 0.52345 0.52419 0.52714 0.53132 0.54250 0.54376 0.55153 0.55200 0.55684 0.55963 0.56136 0.56292 0.56662 0.56984 0.57475 0.57593 0.58506 0.58576 0.58718 0.59344 0.59824 0.60038 0.60120 0.60198 0.61214 0.61380 0.61551 0.62146 0.62266 0.62913 0.63024 0.63503 0.64321 0.64554 0.65016 0.65567 0.66109 0.66407 0.67343 0.67998 0.68695 0.68940 0.69603 0.69837 0.70618 0.71417 0.72155 0.72291 0.73247 0.73442 0.74010 0.75047 0.75457 0.76143 0.76631 0.76911 0.77189 0.77372 0.78419 0.79390 0.80003 0.80323 0.80334 0.80813 0.82321 0.82729 0.83417 0.83720 0.83967 0.85223 0.85476 0.86411 0.87303 0.87822 0.89401 0.90817 0.91020 0.91576 0.92304 0.93004 0.93651 0.94908 0.96086 0.96587 0.97511 0.97764 0.98030 0.98555 1.00209 1.00300 1.00895 1.01044 1.02101 1.02745 1.03530 1.04123 1.05644 1.06225 1.07010 1.07963 1.08244 1.08508 1.09059 1.09463 1.10314 1.10457 1.11992 1.12305 1.13537 1.13709 1.14703 1.15175 1.15266 1.15910 1.16289 1.16576 1.16986 1.17128 1.17979 1.18172 1.18249 1.18677 1.19025 1.19118 1.20575 1.20727 1.21740 1.22422 1.23036 1.23430 1.24006 1.24047 1.24192 1.24699 1.24884 1.25714 1.25724 1.26546 1.26559 1.27481 1.27508 1.28105 1.28475 1.29312 1.29839 1.30737 1.31606 1.31731 1.32663 1.33043 1.33178 1.34241 1.34410 1.35505 1.36070 1.36721 1.36942 1.37902 1.38398 1.38535 1.39413 1.39541 1.40749 1.41339 1.41998 1.42649 1.42996 1.44054 1.44315 1.44378 1.44926 1.45487 1.45991 1.47551 1.48282 1.48873 1.49755 1.50007 1.50504 1.51756 1.52866 1.53630 1.54111 1.56097 1.58360 1.59116 1.59980 1.60370 1.60443 1.62349 1.62368 1.63060 1.63367 1.64389 1.66755 1.67294 1.67302 1.67972 1.69460 1.69513 1.70379 1.71942 1.72200 1.72279 1.74249 1.75064 1.76146 1.76175 1.82541 1.83611 1.84135 1.85954 1.86006 1.87920 1.89401 1.90296 1.92017 1.92527 1.93350 1.93507 1.94731 1.94910 1.97624 1.97843 1.99165 2.00038 2.01223 2.02009 2.02233 2.02418 2.03817 2.04384 2.05769 2.05955 2.07446 2.08370 2.08604 2.09337 2.10121 2.12216 2.13098 2.13950 2.14293 2.15615 2.16952 2.17364 2.19583 2.19624 2.22823 2.22872 2.23285 2.24249 2.25577 2.26898 2.27022 2.28336 2.28491 2.31019 2.32308 2.34423 2.35150 2.35755 2.36655 2.37496 2.39013 2.40048 2.40060 2.40812 2.41197 2.41251 2.42608 2.44727 2.46365 2.46778 2.47222 2.49508 2.49891 2.54567 2.54824 2.55796 2.56913 2.58263 2.60328 2.60664 2.61782 2.62873 2.62947 2.63252 2.65538 2.65865 2.66779 2.67350 2.68393 2.68863 2.71323 2.72106 2.75541 2.75930 2.76697 2.76972 2.77860 2.78659 2.79343 2.80488 2.81553 2.82858 2.83383 2.84135 2.84839 2.85150 2.85715 2.86357 2.86809 2.88143 2.89655 2.90350 2.90637 2.91274 2.91962 2.92144 2.92499 2.93855 2.95646 2.96517 2.97394 2.97951 2.99546 3.01258 3.02009 3.02860 3.02890 3.04279 3.04995 3.06401 3.07762 3.08002 3.10358 3.11223 3.14444 3.14965 3.15951 3.17001 3.18058 3.18547 3.20706 3.22239 3.22478 3.22757 3.23578 3.24736 3.24891 3.25854 3.26302 3.26968 3.29092 3.29570 3.29703 3.30177 3.31637 3.33234 3.35212 3.35276 3.36181 3.36272 3.37339 3.38310 3.39813 3.40478 3.41100 3.41233 3.43082 3.43852 3.44227 3.45398 3.46300 3.48539 3.48973 3.51225 3.51600 3.53866 3.53969 3.54873 3.55400 3.56834 3.58737 3.59302 3.60588 3.60755 3.60809 3.62079 3.63768 3.64165 3.67894 3.68001 3.70023 3.71826 3.73098 3.73219 3.74071 3.74982 3.75346 3.75514 3.77963 3.78588 3.80452 3.82578 3.82788 3.83609 3.83844 3.84697 3.85096 3.89969 3.93267 4.00008 4.03067 4.03777 4.03992 4.07121 4.07569 4.08091 4.08491 4.11735 4.11902 4.15570 4.16141 4.16613 4.16957 4.17496 4.18712 4.20166 4.23013 4.23077 4.24403 4.25734 4.25980 4.27003 4.28120 4.29448 4.30067 4.30186 4.30645 4.30923 4.31323 4.34242 4.34540 4.35332 4.36902 4.37263 4.37969 4.39105 4.41035 4.41395 4.43422 4.43529 4.46265 4.46572 4.49087 4.51932 4.52032 4.52886 4.53579 4.55857 4.57101 4.57940 4.58226 4.60213 4.62481 4.65383 4.68242 4.69266 4.69672 4.70520 4.70977 4.73496 4.73542 4.76384 4.78931 4.83374 4.85137 4.90158 4.92029 4.92636 4.94751 4.98220 4.98453 4.99945 5.02337 5.06441 5.08118 5.15623 5.18736 5.19773 5.20357 5.23910 5.26193 5.27115 5.27214 5.28370 5.30376 5.32992 5.36219 5.44162 5.47071 5.49672 5.49981 5.55276 5.74102 5.75026 5.82319 5.82649 5.87870 5.88770 5.90853 5.91173 5.93930 5.94389 5.96237 5.96568 6.01950 6.04348 6.20410 6.20666 6.32199 6.58878 6.59165 6.63286 7.07604 7.08145 7.09584 7.09760 7.13565 7.13883 7.14744 7.15254 7.15632 7.17103 7.19481 7.22996 7.27142 7.27169 7.28310 7.28368 7.29079 7.29857 7.31948 7.33446 7.35061 7.38279 7.39167 7.39595 7.41190 7.42313 7.42995 7.43651 7.44359 7.44915 7.44918 7.45423 7.53929 7.54733 7.56485 7.58636 7.62168 7.62741 7.65536 7.66601 7.69096 7.84915 7.85033 7.85070 7.85401 7.88188 7.91399 7.93051 7.94363 7.95118 7.96199 7.97161 7.97598 7.98555 8.00887 8.00958 8.21443 8.25511 8.26644 8.28859 8.30914 8.31063 8.34910 8.41205 8.42912 8.46162 8.47320 8.60073 8.65455 9.36579 9.36899 10.03924 10.09425 10.11518 10.13731 10.21250 10.21400 10.39534 10.39892 10.43168 10.45361 10.54579 10.56400 10.71613 10.84770 10.84994 10.91537 11.03260 11.09849 11.28468 11.38680 11.51757 12.19503 23.94020 23.98685 24.90328 24.90527 24.92921 24.96242 25.05765 25.15383 25.34846 25.35590 25.39135 25.39264 25.77437 25.77657 26.11223 26.14132 27.14651 27.18577 28.30480 28.38136 36.05277 36.06682 36.22369 36.38265 216.06134 216.11952 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 -0.367053 -0.367064 -0.582960 -0.582941 -0.522505 -0.522472 0.684087 0.684040 0.774421 0.774370 0.785677 0.785766 -0.358768 -0.358763 -0.549114 -0.549119 -0.311134 -0.311127 -0.209063 -0.209057 0.167308 0.167309 0.164469 0.164469 0.161908 0.161908 0.162704 0.162704 -0.00000 -0.0001 -3.7302 0.0402 3.7304 -73.6139 -122.1805 -139.7053 0.0001 0.0007 -6.5736 38.2193 -10.3473 -27.8721 0.0001 0.0007 -6.5736 -0.0020 -11.1104 -4.0722 -0.0004 -45.9714 -0.9369 0.0001 11.9726 9.3148 -0.0026 -6779.7164 -1552.6328 -297.8842 0.0008 0.0133 0.0010 -27.1688 -0.0040 -13.2406 -1587.9557 -1724.7310 -348.6054 -20.9899 0.0063 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-08-22T00:00:00.000 0 Single Point Clofentezine CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1677.971351 RMSD=5.159e-09 Dipole=-0.0008347,-1.4662577,-0.0638844 Quadrupole=28.4151297,-8.0269263,-20.3882035,-0.0192911,-0.0139176,5.3033844 PG=C01 [X(C14H8Cl2N4)] 0 -2.6685813306 2.1728711742 0.4290978878 0 2.6698442532 2.1697908229 0.4270080876 0 -0.6593971735 -1.4211694901 0.9600311281 0 0.6568715431 -1.4219394798 0.9595622382 0 -0.65670286 0.1071786113 -0.8487931557 0 0.6546717722 0.1064139911 -0.8492614665 0 -2.7643190261 -0.5698772782 0.1436872514 0 2.762202299 -0.5730877168 0.1417321799 0 -1.2893049725 -0.6088191318 0.0984691868 0 1.2871160774 -0.6103363579 0.0975391435 0 -3.4920266249 0.623398246 0.2463303173 0 3.4913621971 0.6193529241 0.2437713817 0 -3.4735619247 -1.7770016809 0.0801104587 0 3.4700096409 -1.7810361738 0.0777470161 0 -4.88249008 0.6205883739 0.2677919144 0 4.881836349 0.6149370206 0.2642537205 0 -4.8635754011 -1.7898517924 0.0916620956 0 4.8600141586 -1.7954919055 0.0883203439 0 -5.5668067705 -0.5897612236 0.1820125606 0 5.5646955603 -0.5962073977 0.1780842505 0 -2.9190778093 -2.7041532108 0.001992921 0 2.9144026841 -2.7075531793 0.0000845981 0 -5.4218765771 1.5545285189 0.3592127429 0 5.422365264 1.5482607174 0.3552229263 0 -5.3942513179 -2.7319368827 0.0290632643 0 5.3895553569 -2.7381949284 0.0254171184 0 -6.6502783351 -0.5885859237 0.1938796954 0 6.6481757954 -0.5962809855 0.18918731