Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 5-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 252.14209999999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;1;2;3;4;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.922,-2.412,-.001;1.851,2.863,-.001;-5.703,-.682,0;-4.678,1.374,.001;1.173,-1.157,0;1.668,1.597,0;-2.269,.039,0;-3.461,-.597,.001;2.485,-.689,0;2.735,.703,0;.135,-.253,0;3.558,-1.589,0;.38,1.112,0;4.054,1.173,.001;4.868,-1.108,0;5.115,.267,.001;-1.231,-.751,0;-4.619,.148,.001;-6.982,-.038,-.001;-.383,1.878,0;3.401,-2.664,0;4.279,2.236,.001;5.7,-1.806,.001;6.138,.632,.001;-1.379,-1.845,.001;-3.474,-1.611,0;-7.753,-.814,-.001;-7.098,.572,-.901;-7.099,.573,.899; g16 /usr/local/g16/l1.exe "/home/sgervasoni/carbadox_0/geom/Gau-1125471.inp" -scrdir="/home/sgervasoni/carbadox_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 19 19 19 5 6 18 19 18 9 11 10 13 8 17 18 26 10 12 14 13 17 15 21 20 16 22 16 23 24 25 27 28 29 1.2799 1.2792 1.3653 1.432 1.2274 1.393 1.3765 1.392 1.3763 1.3511 1.3044 1.3769 1.0141 1.4143 1.4005 1.4002 1.3868 1.4539 1.3955 1.0864 1.0812 1.3952 1.0866 1.397 1.086 1.0862 1.104 1.0939 1.0934 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 18 1 1 9 2 2 10 8 7 7 18 5 5 10 6 6 9 5 5 13 9 9 15 6 6 11 10 10 16 12 12 16 14 14 15 7 7 11 3 3 4 3 3 3 27 27 28 3 5 5 5 6 6 6 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 19 19 19 19 9 11 11 10 13 13 17 18 26 26 10 12 12 9 14 14 13 17 17 15 21 21 11 20 20 16 22 22 16 23 23 15 24 24 11 25 25 4 8 8 27 28 29 28 29 29 115.8333 120.9416 119.7428 119.3155 121.7333 118.8591 119.4076 114.6435 119.1623 118.8169 122.0207 119.8133 120.3794 119.8073 119.7768 120.4291 119.7942 120.8773 118.917 120.2058 119.8491 121.6798 118.4711 120.8095 114.2536 124.9369 119.8931 121.5636 118.5433 120.3458 119.8433 119.8109 120.3106 119.8695 119.8199 122.6958 119.5696 117.7346 124.6855 109.8041 125.5104 108.0887 110.2566 110.2486 108.7224 108.7109 110.7441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 1 1 11 11 1 1 9 9 2 2 13 13 2 2 10 10 17 17 8 8 7 7 26 26 5 5 12 12 5 5 10 10 6 6 9 9 5 5 17 17 5 5 13 13 9 9 21 21 10 10 22 22 12 12 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 19 19 19 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 8 8 17 17 18 18 18 18 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 4 8 27 28 29 10 12 10 12 13 17 13 17 9 14 9 14 11 20 11 20 18 26 11 25 3 4 3 4 6 14 6 14 15 21 15 21 16 22 16 22 6 20 6 20 7 25 7 25 16 23 16 23 15 24 15 24 14 24 14 24 -0.0049 -179.9608 -179.9597 61.3237 -61.2617 179.9478 -0.0522 0.0 180.0 -179.9484 0.0516 0.0 180.0 -179.9473 0.1001 0.0 -179.9525 179.9489 -0.0511 0.0 180.0 -179.9958 -0.1073 -179.9533 -0.013 179.9068 -0.0486 0.022 -179.9334 0.0 179.9528 180.0 -0.0472 180.0 0.0 0.0 180.0 179.9995 -0.0492 0.047 179.9983 0.0 180.0 180.0 0.0 180.0 0.0586 0.0 -179.9414 0.0475 179.9392 -179.9525 -0.0608 0.0003 179.9528 -179.9525 0.0 -0.048 179.9995 -179.9397 0.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.01340 0.01764 0.01855 0.01882 0.01905 0.01918 0.01943 0.01951 0.01962 0.01966 0.01996 0.02109 0.02110 0.02115 0.02119 0.02137 0.02137 0.02143 0.02149 0.02163 0.02761 0.04286 0.07554 0.10068 0.10670 0.11712 0.13818 0.14490 0.15991 0.16000 0.16008 0.16040 0.16065 0.16243 0.16498 0.20857 0.21866 0.22004 0.22486 0.22715 0.23679 0.24259 0.24705 0.24943 0.24982 0.25025 0.25171 0.26649 0.28454 0.31209 0.33152 0.34290 0.34368 0.34444 0.34989 0.35262 0.35281 0.35669 0.35715 0.35965 0.38322 0.39029 0.41755 0.41877 0.43084 0.44288 0.45301 0.45310 0.46036 0.46483 0.47973 0.49037 0.50244 0.53214 0.55298 0.56432 0.71903 0.73177 0.76982 0.93071 -5.24621759e-12 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 A47 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 2.42762 2.42145 2.54484 2.72334 2.29382 2.65140 2.57364 2.66072 2.53197 2.54194 2.43426 2.61541 1.92271 2.66807 2.65673 2.65146 2.65318 2.74809 2.61128 2.04405 2.04073 2.61222 2.04458 2.66587 2.04983 2.04967 2.05869 2.05716 2.06326 2.06326 2.01199 2.09016 2.13250 2.06053 2.09675 2.13141 2.05502 2.04956 2.09076 2.11903 2.07340 2.10499 2.08752 2.09067 2.09309 2.09117 2.09892 2.10453 2.04791 2.13075 2.08426 2.06132 2.13760 2.14821 2.03002 2.10496 2.08316 2.05964 2.14039 2.10630 2.08682 2.09006 2.10306 2.08875 2.09138 2.08014 2.16780 2.03525 2.20014 1.88829 2.19476 1.83912 1.92825 1.92825 1.92754 1.92755 1.91230 0.00001 -3.14158 -3.14150 1.05958 -1.05939 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00001 -3.14159 0.00001 -3.14159 0.00000 0.00002 -3.14157 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 -3.14157 0.00002 0.00003 -3.14157 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.42762 2.42145 2.54484 2.72334 2.29382 2.65140 2.57364 2.66072 2.53197 2.54194 2.43427 2.61541 1.92271 2.66807 2.65673 2.65146 2.65318 2.74809 2.61128 2.04405 2.04073 2.61222 2.04458 2.66587 2.04983 2.04967 2.05869 2.05716 2.06326 2.06326 2.01199 2.09016 2.13250 2.06053 2.09675 2.13141 2.05502 2.04956 2.09076 2.11903 2.07340 2.10499 2.08752 2.09067 2.09309 2.09117 2.09892 2.10453 2.04791 2.13075 2.08426 2.06132 2.13760 2.14821 2.03002 2.10496 2.08316 2.05964 2.14039 2.10630 2.08682 2.09006 2.10306 2.08875 2.09138 2.08014 2.16780 2.03525 2.20014 1.88829 2.19476 1.83912 1.92825 1.92825 1.92754 1.92755 1.91230 0.00001 -3.14158 -3.14152 1.05956 -1.05941 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14158 -0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 -3.14158 0.00001 0.00002 -3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000046 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.299887e-12 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 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 19 19 19 5 6 18 19 18 9 11 10 13 8 17 18 26 10 12 14 13 17 15 21 20 16 22 16 23 24 25 27 28 29 1.2846 1.2814 1.3467 1.4411 1.2138 1.4031 1.3619 1.408 1.3399 1.3451 1.2882 1.384 1.0175 1.4119 1.4059 1.4031 1.404 1.4542 1.3818 1.0817 1.0799 1.3823 1.0819 1.4107 1.0847 1.0846 1.0894 1.0886 1.0918 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 18 1 1 9 2 2 10 8 7 7 18 5 5 10 6 6 9 5 5 13 9 9 15 6 6 11 10 10 16 12 12 16 14 14 15 7 7 11 3 3 4 3 3 3 27 27 28 3 5 5 5 6 6 6 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 19 19 19 19 9 11 11 10 13 13 17 18 26 26 10 12 12 9 14 14 13 17 17 15 21 21 11 20 20 16 22 22 16 23 23 15 24 24 11 25 25 4 8 8 27 28 29 28 29 29 115.2783 119.7572 122.1831 118.0597 120.1348 122.121 117.7442 117.4313 119.7915 121.4115 118.797 120.6072 119.6062 119.7867 119.9252 119.8153 120.2595 120.5804 117.3368 122.0828 119.4194 118.1049 122.4757 123.0832 116.3115 120.6053 119.3562 118.0087 122.6351 120.6821 119.566 119.7519 120.4962 119.6764 119.8273 119.1831 124.2059 116.611 126.0587 108.1908 125.7505 105.3736 110.4805 110.4807 110.44 110.4403 109.5669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 1 1 11 11 1 1 9 9 2 2 13 13 2 2 10 10 17 17 8 8 7 7 26 26 5 5 12 12 5 5 10 10 6 6 9 9 5 5 17 17 5 5 13 13 9 9 21 21 10 10 22 22 12 12 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 18 18 19 19 19 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 8 8 17 17 18 18 18 18 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 4 8 27 28 29 10 12 10 12 13 17 13 17 9 14 9 14 11 20 11 20 18 26 11 25 3 4 3 4 6 14 6 14 15 21 15 21 16 22 16 22 6 20 6 20 7 25 7 25 16 23 16 23 15 24 15 24 14 24 14 0.0008 -179.9992 -179.9947 60.7096 -60.6985 179.9999 0.0001 0.0 -179.9999 -179.9999 0.0003 0.0001 -179.9998 179.9999 -0.0001 0.0 180.0 -179.9999 0.0 0.0001 179.9999 -179.9988 0.0003 -179.9997 0.0004 -179.9998 0.0002 0.001 -179.999 0.0 -180.0 179.9999 -0.0001 179.9999 0.0 0.0 -179.9999 -179.9999 0.0001 0.0001 -180.0 -0.0001 -180.0 179.9997 -0.0001 -179.9987 0.0013 0.0015 -179.9986 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999986 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0.035956455 0.008796759 4 -944.990593503 PT15245.600S Fri Dec 5 15:21:41 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.547720 -0.547071 -0.493111 -0.532738 -0.183120 -0.119527 -0.253973 -0.392496 0.311882 0.315723 0.272656 -0.104140 0.092117 -0.098502 -0.083290 -0.085269 0.115391 0.828377 -0.084648 0.178659 0.142439 0.141730 0.132844 0.132486 0.139576 0.307904 0.140505 0.136722 0.136595 -0.00000 -14.49662 -14.41867 -14.40196 -10.35301 -10.27079 -10.26520 -10.26380 -10.25605 -10.25019 -10.24355 -10.21685 -10.21669 -10.21613 -10.21573 -1.12957 -1.12345 -1.11805 -1.04404 -1.02076 -0.93761 -0.88864 -0.86549 -0.85219 -0.79938 -0.78447 -0.73913 -0.70364 -0.69294 -0.63991 -0.62283 -0.61561 -0.60323 -0.57257 -0.55286 -0.53020 -0.52560 -0.50914 -0.49812 -0.48953 -0.48292 -0.47271 -0.46797 -0.46597 -0.46469 -0.45438 -0.44309 -0.43918 -0.43005 -0.39478 -0.39022 -0.37995 -0.37432 -0.37196 -0.31733 -0.31575 -0.31156 -0.29530 -0.28445 -0.27938 -0.27252 -0.27036 -0.24989 -0.21006 -0.09562 -0.06618 -0.01243 -0.00404 0.04472 0.07955 0.08159 0.08945 0.10661 0.11789 0.11910 0.14243 0.14791 0.15957 0.16036 0.16112 0.17390 0.17422 0.18179 0.19385 0.21248 0.22170 0.23655 0.24342 0.25644 0.28773 0.29472 0.30796 0.32028 0.33675 0.34439 0.37133 0.37839 0.38604 0.39724 0.47296 0.47901 0.47988 0.50179 0.50534 0.50628 0.51408 0.53177 0.54306 0.54501 0.54775 0.54929 0.57007 0.57344 0.57413 0.57663 0.57909 0.58876 0.59329 0.60216 0.61381 0.62356 0.62879 0.63299 0.64941 0.65394 0.67700 0.69447 0.73691 0.75379 0.75920 0.77533 0.78209 0.78317 0.78792 0.79337 0.80301 0.80836 0.81971 0.82642 0.83041 0.83666 0.84359 0.85193 0.86423 0.86624 0.88664 0.90305 0.90816 0.91384 0.92754 0.94888 0.95319 0.96601 0.97360 0.98388 1.00495 1.00667 1.02718 1.03913 1.05097 1.06118 1.06460 1.09502 1.12105 1.15390 1.16039 1.16572 1.17276 1.19390 1.21166 1.24056 1.26052 1.26185 1.26784 1.27948 1.28238 1.29603 1.30740 1.31622 1.31916 1.33750 1.35024 1.35697 1.36844 1.38485 1.38834 1.40398 1.40993 1.44475 1.44964 1.46570 1.51583 1.52531 1.55958 1.58979 1.60027 1.61144 1.64233 1.66578 1.69791 1.71783 1.72716 1.74159 1.74963 1.75621 1.76718 1.78025 1.78375 1.78966 1.83142 1.84522 1.85186 1.85525 1.86701 1.87596 1.88108 1.88473 1.89172 1.89846 1.90571 1.92992 1.94884 1.95827 1.96073 1.97364 1.97685 1.97807 1.98866 1.98897 1.99560 2.02046 2.02391 2.04145 2.07166 2.07473 2.07559 2.11059 2.12274 2.14569 2.18363 2.19425 2.22110 2.22821 2.23041 2.26044 2.28282 2.28823 2.30802 2.32679 2.34787 2.34988 2.36258 2.36931 2.37857 2.38781 2.38816 2.41734 2.42353 2.45228 2.45782 2.47239 2.49464 2.49611 2.52154 2.54119 2.55077 2.57474 2.57553 2.57945 2.60039 2.60257 2.61800 2.63056 2.63575 2.65758 2.67525 2.68883 2.71969 2.72145 2.73356 2.74775 2.76363 2.77300 2.78963 2.82740 2.83924 2.84199 2.85597 2.89570 2.92394 2.93344 2.97168 2.98620 3.04091 3.06161 3.06902 3.08781 3.16203 3.18315 3.19592 3.23043 3.23282 3.25823 3.32689 3.37322 3.40473 3.42139 3.47780 3.51636 3.57388 3.66778 3.77729 3.82637 3.85616 3.92568 4.00829 4.04073 4.10521 4.12836 4.14045 4.15352 4.20411 4.29599 4.33171 4.39244 4.42658 4.44629 4.50499 4.57780 4.64821 4.86608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.551124 -0.554130 -0.489349 -0.525587 -0.174805 -0.097070 -0.255601 -0.398469 0.294581 0.292035 0.266314 -0.096298 0.099808 -0.089571 -0.087877 -0.090543 0.123050 0.826702 -0.087461 0.174320 0.141325 0.140777 0.131165 0.131246 0.146025 0.307457 0.142372 0.140354 0.140355 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0705 -4.8818 0.0000 4.8823 -55.5727 -124.6182 -107.3285 7.9973 0.0035 -0.0002 40.2671 -28.7784 -11.4887 7.9973 0.0035 -0.0002 -54.1318 -27.4846 -0.0424 -0.3641 -61.7563 -0.0113 -6.9697 4.1936 -0.0157 -0.0045 -5689.1640 -1309.0141 -103.6991 114.4384 -0.1070 -0.4161 -0.0123 -0.3238 -0.0049 -1619.1231 -1466.2622 -211.8743 0.0029 -0.1114 -0.2668 0 -944.9905935 4.454E-9 4.182E-7 29.9376113,-21.3960375,-8.5415738,5.9457997,0.0025944,-0.0001374 C01 [X(C11H10N4O4)] 0.0277511 -1.9206524 0.0000182 0.000000428 0.000000156 0.000000015 -0.000000473 -0.000000220 -0.000000049 0.000000639 -0.000000338 0.000000191 -0.000000114 -0.000000703 -0.000000037 0.000000259 0.000000265 0.000000051 -0.000000143 0.000000553 0.000000063 -0.000000548 -0.000000274 0.000000038 0.000000538 0.000000003 -0.000000082 -0.000000064 0.000000488 -0.000000005 -0.000000575 0.000000551 -0.000000007 -0.000000351 0.000000092 0.000000014 0.000000495 0.000000518 0.000000016 0.000000049 -0.000000128 -0.000000068 0.000000300 0.000000306 -0.000000008 -0.000000291 -0.000000072 0.000000016 -0.000000268 0.000001490 0.000000001 0.000001145 -0.000000581 0.000000001 -0.000000719 -0.000000902 -0.000000067 -0.000000488 -0.000000700 -0.000000189 -0.000000128 0.000000178 -0.000000016 0.000000331 0.000000420 0.000000021 -0.000000328 0.000000548 -0.000000011 0.000000242 0.000000796 0.000000017 -0.000000068 0.000000724 0.000000003 0.000000031 -0.000000020 -0.000000028 0.000000111 -0.000000435 0.000000045 0.000000129 -0.000000912 -0.000000037 -0.000000038 -0.000000861 0.000000070 -0.000000101 -0.000000942 0.000000040 252.14209999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;1;2;3;4;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9928,-2.4885,.0002;1.7863,2.8475,.0003;-5.6616,-.6225,-.0003;-4.5652,1.3798,-.0003;1.1715,-1.2163,.0002;1.5939,1.5807,.0003;-2.2232,-.0948,0;-3.4498,-.647,-.0001;2.4746,-.6961,.0003;2.6917,.699,.0003;.1309,-.3376,.0001;3.5728,-1.5738,.0004;.365,1.0467,.0002;3.9979,1.2112,.0004;4.8545,-1.0574,.0005;5.0687,.337,.0005;-1.2127,-.8938,.0001;-4.5699,.166,-.0002;-6.9234,.0736,-.0004;-.4597,1.7438,.0001;3.3752,-2.6373,.0003;4.1222,2.286,.0005;5.7035,-1.7324,.0005;6.0806,.7273,.0006;-1.2911,-1.9804,.0001;-3.5769,-1.6565,-.0001;-7.6832,-.706,-.0004;-7.0161,.6963,-.8925;-7.0162,.6965,.8915; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;1;2;3;4;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9928,-2.4885,.0002;1.7863,2.8475,.0003;-5.6616,-.6225,-.0003;-4.5652,1.3798,-.0003;1.1715,-1.2163,.0002;1.5939,1.5807,.0003;-2.2232,-.0948,0;-3.4498,-.647,-.0001;2.4746,-.6961,.0003;2.6917,.699,.0003;.1309,-.3376,.0001;3.5728,-1.5738,.0004;.365,1.0467,.0002;3.9979,1.2112,.0004;4.8545,-1.0574,.0005;5.0687,.337,.0005;-1.2127,-.8938,.0001;-4.5699,.166,-.0002;-6.9234,.0736,-.0004;-.4597,1.7438,.0001;3.3752,-2.6373,.0003;4.1222,2.286,.0005;5.7035,-1.7324,.0005;6.0806,.7273,.0006;-1.2911,-1.9804,.0001;-3.5769,-1.6565,-.0001;-7.6832,-.706,-.0004;-7.0161,.6963,-.8925;-7.0162,.6965,.8915; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 19 19 19 5 6 18 19 18 9 11 10 13 8 17 18 26 10 12 14 13 17 15 21 20 16 22 16 23 24 25 27 28 29 1.2846 1.2814 1.3467 1.4411 1.2138 1.4031 1.3619 1.408 1.3399 1.3451 1.2882 1.384 1.0175 1.4119 1.4059 1.4031 1.404 1.4542 1.3818 1.0817 1.0799 1.3823 1.0819 1.4107 1.0847 1.0846 1.0894 1.0886 1.0918 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 18 1 1 9 2 2 10 8 7 7 18 5 5 10 6 6 9 5 5 13 9 9 15 6 6 11 10 10 16 12 12 16 14 14 15 7 7 11 3 3 4 3 3 3 27 27 28 3 5 5 5 6 6 6 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 19 19 19 19 9 11 11 10 13 13 17 18 26 26 10 12 12 9 14 14 13 17 17 15 21 21 11 20 20 16 22 22 16 23 23 15 24 24 11 25 25 4 8 8 27 28 29 28 29 29 115.2783 119.7572 122.1831 118.0597 120.1348 122.121 117.7442 117.4313 119.7915 121.4115 118.797 120.6072 119.6062 119.7867 119.9252 119.8153 120.2595 120.5804 117.3368 122.0828 119.4194 118.1049 122.4757 123.0832 116.3115 120.6053 119.3562 118.0087 122.6351 120.6821 119.566 119.7519 120.4962 119.6764 119.8273 119.1831 124.2059 116.611 126.0587 108.1908 125.7505 105.3736 110.4805 110.4807 110.44 110.4403 109.5669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 18 18 18 1 1 11 11 1 1 9 9 2 2 13 13 2 2 10 10 17 17 8 8 7 7 26 26 5 5 12 12 5 5 10 10 6 6 9 9 5 5 17 17 5 5 13 13 9 9 21 21 10 10 22 22 12 12 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 19 19 19 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 8 8 17 17 18 18 18 18 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 4 8 27 28 29 10 12 10 12 13 17 13 17 9 14 9 14 11 20 11 20 18 26 11 25 3 4 3 4 6 14 6 14 15 21 15 21 16 22 16 22 6 20 6 20 7 25 7 25 16 23 16 23 15 24 15 24 14 24 14 24 0.0008 -179.9992 -179.9947 60.7096 -60.6985 179.9999 0.0001 0.0 -179.9999 -179.9999 0.0003 0.0001 -179.9998 179.9999 -0.0001 0.0 180.0 -179.9999 0.0 0.0001 179.9999 -179.9988 0.0003 -179.9997 0.0004 -179.9998 0.0002 0.001 -179.999 0.0 -180.0 179.9999 -0.0001 179.9999 0.0 0.0 -179.9999 -179.9999 0.0001 0.0001 -180.0 -0.0001 -180.0 179.9997 -0.0001 -179.9987 0.0013 0.0015 -179.9986 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 179.9999 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00329 0.00535 0.00859 0.01048 0.01364 0.01496 0.01584 0.01690 0.01821 0.01854 0.01953 0.01984 0.02051 0.02101 0.02181 0.02511 0.02746 0.02772 0.03339 0.03435 0.03964 0.05254 0.07565 0.08331 0.08576 0.10612 0.10628 0.11180 0.11942 0.12052 0.12293 0.12405 0.12838 0.18095 0.18226 0.18708 0.18773 0.18840 0.19133 0.19984 0.20753 0.21312 0.21613 0.22178 0.22364 0.23212 0.23814 0.25778 0.27203 0.28432 0.29127 0.32317 0.34360 0.34423 0.34672 0.35258 0.35323 0.36074 0.36548 0.36658 0.37242 0.37409 0.37839 0.38349 0.40847 0.41432 0.42037 0.43945 0.44351 0.44609 0.46711 0.47448 0.48134 0.48930 0.51668 0.52343 0.55500 0.58550 0.70445 0.85987 Angle between quadratic step and forces= 78.92 degrees. 1 2 0.00004151 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.42762 2.42145 2.54484 2.72334 2.29382 2.65140 2.57364 2.66072 2.53197 2.54194 2.43426 2.61541 1.92271 2.66807 2.65673 2.65146 2.65318 2.74809 2.61128 2.04405 2.04073 2.61222 2.04458 2.66587 2.04983 2.04967 2.05869 2.05716 2.06326 2.06326 2.01199 2.09016 2.13250 2.06053 2.09675 2.13141 2.05502 2.04956 2.09076 2.11903 2.07340 2.10499 2.08752 2.09067 2.09309 2.09117 2.09892 2.10453 2.04791 2.13075 2.08426 2.06132 2.13760 2.14821 2.03002 2.10496 2.08316 2.05964 2.14039 2.10630 2.08682 2.09006 2.10306 2.08875 2.09138 2.08014 2.16780 2.03525 2.20014 1.88829 2.19476 1.83912 1.92825 1.92825 1.92754 1.92755 1.91230 0.00001 -3.14158 -3.14150 1.05958 -1.05939 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00001 -3.14159 0.00001 -3.14159 0.00000 0.00002 -3.14157 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 -3.14157 0.00002 0.00003 -3.14157 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00003 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00003 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.42762 2.42145 2.54484 2.72334 2.29382 2.65140 2.57364 2.66072 2.53197 2.54194 2.43427 2.61541 1.92271 2.66807 2.65673 2.65146 2.65318 2.74809 2.61128 2.04405 2.04073 2.61222 2.04458 2.66587 2.04983 2.04967 2.05869 2.05716 2.06326 2.06326 2.01199 2.09016 2.13250 2.06053 2.09675 2.13141 2.05502 2.04956 2.09076 2.11903 2.07340 2.10499 2.08752 2.09067 2.09309 2.09117 2.09892 2.10452 2.04791 2.13075 2.08426 2.06132 2.13760 2.14821 2.03002 2.10496 2.08316 2.05964 2.14039 2.10630 2.08682 2.09006 2.10306 2.08875 2.09138 2.08014 2.16780 2.03525 2.20014 1.88829 2.19476 1.83912 1.92825 1.92825 1.92754 1.92754 1.91230 0.00001 -3.14159 -3.14159 1.05949 -1.05948 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00001 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000192 0.000042 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.758614e-11 6-31G(d,p) (6D, 7F) 29 29 29 1.00e+00 60 F 0.000000 5.394643 0.000000 6.911059 8.216598 0.000000 6.771574 6.518873 2.282822 0.000000 1.284640 4.110058 6.858836 6.296735 0.000000 4.113274 1.281377 7.582636 6.162360 2.828681 0.000000 4.009001 4.973298 3.478645 2.767540 3.575140 4.168654 0.000000 4.809097 6.295115 2.211951 2.313432 4.656202 5.513746 1.345137 0.000000 2.325523 3.609847 8.136487 7.339423 1.403060 2.441163 4.736087 5.924543 0.000000 3.611895 2.331499 8.457143 7.288702 2.445238 1.407994 4.978561 6.287212 1.411881 0.000000 2.317073 3.589627 5.799536 5.000294 1.361910 2.412498 2.366631 3.594062 2.370878 2.762582 0.000000 2.737310 4.768628 9.283260 8.657381 2.427774 3.723820 5.981723 7.083468 1.405882 2.437629 3.657123 0.000000 3.590471 2.294103 6.253530 4.941448 2.402414 1.339862 2.828806 4.173916 2.736338 2.352470 1.404001 4.142097 0.000000 4.766376 2.751083 9.832013 8.564729 3.725795 2.432205 6.356726 7.676005 2.441023 1.403093 4.165619 2.817337 3.636583 0.000000 4.118314 4.966031 10.525048 9.729807 3.686405 4.194082 7.142818 8.314379 2.407166 2.786102 4.778043 1.381829 4.958028 2.424916 0.000000 4.959431 4.132366 10.773083 9.690113 4.195331 3.690613 7.304652 8.575100 2.792271 2.404407 4.983607 2.426726 4.756873 1.382330 1.410718 0.000000 2.721652 4.794956 4.457119 4.050659 2.405944 3.741678 1.288157 2.250610 3.692592 4.216778 1.454226 4.833610 2.500980 5.619774 6.069410 6.400856 0.000000 6.163529 6.898691 1.346672 1.213839 5.905402 6.324051 2.361109 1.384015 7.096978 7.281070 4.727703 8.326447 5.012890 8.631296 9.503395 9.640057 3.520415 0.000000 8.320521 9.140805 1.441128 2.695818 8.197057 8.649648 4.703251 3.547621 9.429467 9.635417 7.066355 10.624733 7.353149 10.980426 11.832080 11.995001 5.792059 2.355380 0.000000 4.474577 2.502599 5.714774 4.121532 3.379810 2.060129 2.547618 3.828355 3.816197 3.320101 2.163623 5.221885 1.079907 4.489346 6.007271 5.704601 2.742957 4.402581 6.675984 0.000000 2.387011 5.710301 9.258641 8.898640 2.622103 4.578649 6.148647 7.109228 2.139919 3.405558 3.976614 1.081663 4.757394 3.898593 2.164383 3.422638 4.908027 8.425064 10.649429 5.822418 0.000000 5.708634 2.402374 10.206929 8.734471 4.579599 2.624797 6.777324 8.120159 3.407019 2.136600 4.776338 3.898764 3.956239 1.081944 3.422637 2.166692 6.210659 8.946846 11.264985 4.613877 4.979667 0.000000 4.771037 6.026627 11.419212 10.729970 4.561353 5.278776 8.094137 9.217458 3.391203 3.870785 5.744507 2.136651 6.018568 3.402093 1.084725 2.164602 6.966947 10.447335 12.755491 7.076027 2.498044 4.318391 0.000000 6.018928 4.789169 11.819563 10.665775 5.279916 4.567140 8.344442 9.629002 3.876864 3.389085 6.044258 3.403645 5.724507 2.138203 2.165338 1.084638 7.471370 10.665286 13.020491 6.618889 4.317462 2.503008 2.488493 0.000000 2.339763 5.725302 4.576543 4.691467 2.578427 4.583053 2.103326 2.537241 3.978654 4.800154 2.172751 4.880880 3.450522 6.177391 6.214523 6.768847 1.089410 3.918770 5.995145 3.815834 4.712311 6.892442 6.999075 7.853321 0.000000 4.644779 7.003561 2.327068 3.193071 4.768714 6.100504 2.066686 1.017452 6.127156 6.696468 3.935380 7.150132 4.779746 8.099442 8.452591 8.872393 2.484115 2.075417 3.767346 4.612857 7.020875 8.649765 9.280725 9.947363 2.308564 0.000000 8.857170 10.114291 2.023298 3.751331 8.869348 9.554748 5.494067 4.233799 10.157732 10.469537 7.822788 11.289363 8.236854 11.837368 12.542556 12.794427 6.473152 3.233107 1.088604 7.627548 11.225709 12.178593 13.426008 13.838238 6.517828 4.214870 0.000000 8.665010 9.105396 2.090459 2.696388 8.455298 8.701274 4.939085 3.914036 9.633751 9.748775 7.276434 10.866278 7.443217 11.062167 12.032613 12.123082 6.083119 2.657376 1.091830 6.699283 10.949383 11.286555 12.980228 13.127220 6.382533 4.261514 1.790897 0.000000 8.665023 9.105251 2.090461 2.696236 8.455272 8.701163 4.939021 3.914002 9.633707 9.748693 7.276378 10.866255 7.443113 11.062077 12.032576 12.123015 6.083085 2.657300 1.091829 6.699146 10.949387 11.286442 12.980205 13.127147 6.382540 4.261532 1.790899 1.784002 0.000000 1.1130723 0.1481094 0.1308244 1 -944.990593503 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1639026269. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.02D-14 1.11D-09 XBig12= 5.64D+02 1.83D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.02D-14 1.11D-09 XBig12= 2.22D+02 2.43D+00. 87 vectors produced by pass 2 Test12= 2.02D-14 1.11D-09 XBig12= 1.89D+00 2.11D-01. 87 vectors produced by pass 3 Test12= 2.02D-14 1.11D-09 XBig12= 1.04D-02 1.52D-02. 87 vectors produced by pass 4 Test12= 2.02D-14 1.11D-09 XBig12= 3.24D-05 7.19D-04. 81 vectors produced by pass 5 Test12= 2.02D-14 1.11D-09 XBig12= 4.23D-08 2.54D-05. 29 vectors produced by pass 6 Test12= 2.02D-14 1.11D-09 XBig12= 3.68D-11 5.94D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.11D-09 XBig12= 3.30D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 548 with 90 vectors. Isotropic polarizability for W= 0.000000 261.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4610.200S Fri Dec 5 15:24:10 2025 -14.49662 -14.41867 -14.40196 -10.35301 -10.27079 -10.26520 -10.26380 -10.25605 -10.25019 -10.24355 -10.21685 -10.21669 -10.21613 -10.21573 -1.12957 -1.12345 -1.11805 -1.04404 -1.02076 -0.93761 -0.88864 -0.86549 -0.85219 -0.79938 -0.78447 -0.73913 -0.70364 -0.69294 -0.63991 -0.62283 -0.61561 -0.60323 -0.57257 -0.55286 -0.53020 -0.52560 -0.50914 -0.49812 -0.48953 -0.48292 -0.47271 -0.46797 -0.46597 -0.46469 -0.45438 -0.44309 -0.43918 -0.43005 -0.39478 -0.39022 -0.37995 -0.37432 -0.37196 -0.31733 -0.31575 -0.31156 -0.29530 -0.28445 -0.27938 -0.27252 -0.27036 -0.24989 -0.21006 -0.09562 -0.06618 -0.01243 -0.00404 0.04472 0.07955 0.08159 0.08945 0.10661 0.11789 0.11910 0.14243 0.14791 0.15956 0.16036 0.16112 0.17390 0.17422 0.18179 0.19385 0.21248 0.22170 0.23655 0.24342 0.25644 0.28773 0.29472 0.30796 0.32028 0.33675 0.34439 0.37133 0.37839 0.38604 0.39724 0.47296 0.47901 0.47988 0.50179 0.50534 0.50628 0.51408 0.53177 0.54306 0.54501 0.54775 0.54929 0.57007 0.57344 0.57413 0.57663 0.57909 0.58876 0.59329 0.60216 0.61381 0.62356 0.62879 0.63299 0.64941 0.65394 0.67700 0.69447 0.73691 0.75379 0.75920 0.77533 0.78209 0.78317 0.78792 0.79337 0.80301 0.80836 0.81971 0.82642 0.83041 0.83666 0.84359 0.85193 0.86423 0.86624 0.88664 0.90305 0.90816 0.91384 0.92754 0.94888 0.95319 0.96601 0.97360 0.98388 1.00495 1.00667 1.02718 1.03913 1.05097 1.06118 1.06460 1.09502 1.12105 1.15390 1.16039 1.16572 1.17276 1.19390 1.21166 1.24056 1.26052 1.26185 1.26784 1.27948 1.28238 1.29603 1.30740 1.31622 1.31916 1.33750 1.35024 1.35697 1.36844 1.38485 1.38834 1.40398 1.40993 1.44475 1.44964 1.46570 1.51583 1.52531 1.55958 1.58979 1.60027 1.61144 1.64233 1.66578 1.69791 1.71783 1.72716 1.74159 1.74963 1.75621 1.76718 1.78025 1.78375 1.78966 1.83142 1.84522 1.85186 1.85525 1.86701 1.87596 1.88108 1.88473 1.89172 1.89846 1.90571 1.92992 1.94884 1.95827 1.96073 1.97364 1.97685 1.97807 1.98866 1.98897 1.99560 2.02046 2.02391 2.04145 2.07166 2.07473 2.07559 2.11059 2.12274 2.14569 2.18363 2.19425 2.22110 2.22821 2.23041 2.26044 2.28282 2.28823 2.30802 2.32679 2.34787 2.34988 2.36258 2.36931 2.37857 2.38781 2.38816 2.41734 2.42353 2.45228 2.45782 2.47239 2.49464 2.49611 2.52154 2.54119 2.55077 2.57474 2.57553 2.57945 2.60039 2.60257 2.61800 2.63056 2.63575 2.65758 2.67525 2.68883 2.71969 2.72145 2.73356 2.74775 2.76363 2.77300 2.78963 2.82740 2.83924 2.84199 2.85597 2.89570 2.92394 2.93344 2.97168 2.98620 3.04091 3.06161 3.06902 3.08781 3.16203 3.18315 3.19592 3.23043 3.23282 3.25823 3.32689 3.37322 3.40473 3.42139 3.47780 3.51636 3.57388 3.66778 3.77729 3.82637 3.85616 3.92568 4.00829 4.04073 4.10521 4.12836 4.14045 4.15352 4.20411 4.29599 4.33171 4.39244 4.42658 4.44629 4.50499 4.57780 4.64821 4.86608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.551125 -0.554128 -0.489349 -0.525587 -0.174806 -0.097070 -0.255599 -0.398470 0.294581 0.292035 0.266315 -0.096298 0.099808 -0.089571 -0.087876 -0.090543 0.123050 0.826702 -0.087461 0.174320 0.141325 0.140777 0.131165 0.131246 0.146025 0.307457 0.142372 0.140354 0.140355 -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 O O O O N N N N C C C C C C C C C C C -0.551125 -0.554128 -0.489349 -0.525587 -0.174806 -0.097070 -0.255599 -0.091013 0.294581 0.292035 0.266315 0.045027 0.274128 0.051205 0.043289 0.040703 0.269074 0.826702 0.335620 0.00000 444.549 -12.174 266.795 0.027 0.001 74.449 468.557 -15.929 443.855 0.027 0.003 94.435 -11.4593 -6.9487 -2.5696 -0.0013 0.0008 0.0011 22.4596 38.9651 47.7019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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8.0564 3.2307 4.6195 6.7327 6.4892 9.9531 8.6117 4.1434 4.9805 9.0428 8.1432 4.2328 7.7542 1.1756 6.6586 3.8003 6.2051 5.8684 6.4677 5.1127 6.1196 8.4790 5.2300 1.3661 4.8587 1.3803 1.3915 1.4723 6.1617 1.3213 4.5512 1.2948 1.8684 4.9014 2.5589 1.6521 1.2647 1.6144 2.6218 1.6592 2.1495 4.3912 2.5196 2.7373 1.8650 1.8934 4.9160 9.6120 4.7006 2.7436 1.2449 1.0461 2.2166 1.1102 5.1359 2.1709 4.5057 7.7759 6.3509 8.1079 11.0288 1.0300 1.1082 1.0901 1.1068 1.0886 1.0940 1.0929 1.0932 1.0927 1.0779 0.0015 0.0049 0.0082 0.0141 0.0075 0.0487 0.0490 0.0917 0.1013 0.1260 0.2165 0.1032 0.2367 0.3855 0.3765 0.9250 0.9038 0.4384 0.5886 1.2506 1.1884 0.7147 1.3230 0.2053 1.4076 0.8801 1.6493 1.5791 1.9915 1.6511 2.0250 2.8286 1.8338 0.5028 2.0934 0.6199 0.6538 0.8145 3.4234 0.7573 2.7468 0.7875 1.2047 3.3252 1.8674 1.2871 1.0343 1.3383 2.2037 1.4403 1.9130 3.9839 2.2899 2.5705 1.8357 2.0370 5.5653 11.3325 5.6314 3.4493 1.5991 1.3661 2.9067 1.4718 7.2371 3.0897 6.6649 12.4355 10.2612 13.4207 21.3387 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