Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 (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 272.17479999999983 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.568,-2.329,-.284;4.871,-1.324,.51;5.229,.773,-.329;-3.32,-.271,.02;1.099,1.422,.271;-1.165,.573,.145;-1.576,-1.777,-.202;-5.394,.826,-.125;-5.631,-.619,.278;-3.922,1.045,.216;-4.334,-1.311,-.134;-1.962,-.504,-.014;.174,.358,.114;.67,-.936,-.078;.531,2.75,.468;-.244,-1.965,-.23;2.456,1.171,.235;2.128,-1.199,-.116;3.024,-.028,.058;.314,3.461,-.851;4.485,-.116,.046;-5.551,.942,-1.204;-6.053,1.528,.394;-5.763,-.686,1.365;-6.511,-1.058,-.201;-3.486,1.808,-.437;-3.807,1.357,1.26;-4.144,-2.181,.504;-4.381,-1.635,-1.18;-.403,2.721,1.044;1.217,3.353,1.077;.065,-2.994,-.382;3.051,2.07,.37;1.252,3.558,-1.408;-.396,2.92,-1.485;-.083,4.467,-.681; g16 /usr/local/g16/l1.exe "/home/sgervasoni/piromidic_acid_-1/geom/Gau-387330.inp" -scrdir="/home/sgervasoni/piromidic_acid_-1/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 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 15 16 17 17 18 19 20 20 20 18 21 21 10 11 12 13 15 17 12 13 12 16 9 10 22 23 11 24 25 26 27 28 29 14 16 18 20 30 31 32 19 33 19 21 34 35 36 1.2242 1.3504 1.2184 1.4604 1.4607 1.3783 1.4186 1.4577 1.3805 1.3492 1.3565 1.3435 1.3455 1.5188 1.5268 1.0965 1.0938 1.5267 1.097 1.0939 1.0948 1.0957 1.0955 1.096 1.399 1.3847 1.482 1.5141 1.0977 1.0978 1.0851 1.3385 1.0865 1.4847 1.4637 1.0952 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 10 11 13 13 15 12 12 9 9 9 10 10 22 8 8 8 11 11 24 4 4 4 8 8 26 4 4 4 9 9 28 4 4 6 5 5 6 13 13 16 5 5 5 20 20 30 7 7 14 5 5 19 1 1 14 17 17 18 15 15 15 34 34 35 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 11 12 12 15 17 17 13 16 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 7 7 6 14 14 16 18 18 20 30 31 30 31 31 14 32 32 19 33 33 14 19 19 18 21 21 34 35 36 35 36 36 3 19 19 111.6911 124.1815 124.1274 116.3706 120.113 123.5164 116.9926 114.8187 103.1594 109.8416 112.9982 110.0384 112.5091 108.2248 103.125 109.8651 113.028 109.9947 112.5422 108.2147 103.7804 112.5693 109.9513 110.53 110.7844 109.151 103.8028 112.5604 109.9296 110.4967 110.7997 109.1766 116.3704 116.5344 127.0952 121.4825 118.5383 119.9792 117.9295 121.0937 120.9768 111.4641 112.2332 109.3835 110.3396 108.3552 104.7807 123.1848 114.6662 122.149 125.6942 112.6211 121.6847 121.3932 121.8158 116.7911 117.7697 118.5886 123.6417 111.2167 111.4301 110.3781 107.7375 107.9485 107.9877 125.7267 109.6505 124.6228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 15 15 17 17 13 13 13 17 17 17 13 13 15 15 13 13 12 12 16 16 12 12 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 6 6 13 13 18 18 13 13 16 16 5 5 5 30 30 30 31 31 31 5 5 33 33 1 1 14 14 17 17 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 12 12 13 13 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 8 26 27 8 26 27 9 28 29 9 28 29 6 7 6 7 6 14 6 14 20 30 31 20 30 31 19 33 19 33 4 7 5 14 4 6 14 32 11 24 25 11 24 25 11 24 25 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 16 18 16 18 7 32 7 32 1 19 1 19 34 35 36 34 35 36 34 35 36 18 21 18 21 17 21 17 21 2 3 2 3 -11.9079 -131.4443 106.6293 168.1643 48.6279 -73.2985 -11.8714 -131.377 106.6856 168.0565 48.5508 -73.3866 -0.0998 179.9196 179.9813 0.0006 0.0809 179.9964 179.9863 -0.0982 -89.9875 34.3598 150.208 90.1106 -145.5421 -29.6938 0.0594 -179.8604 179.9578 0.038 179.9835 -0.0381 179.993 0.0787 179.9702 -0.0081 0.0128 -179.998 -38.1761 79.0539 -159.9682 79.1119 -163.6581 -42.6802 -159.9343 -42.7042 78.2737 30.8777 151.7965 -87.0839 -86.2715 34.6473 155.7669 152.9651 -86.1162 35.0035 30.8473 151.7516 -87.1086 -86.2912 34.613 155.7528 152.9666 -86.1292 35.0106 -179.9918 0.0854 -0.075 -179.9978 0.0277 -179.9608 179.9506 -0.0379 -179.9816 -0.0326 0.0979 -179.9531 -58.432 61.7967 -178.2234 176.1622 -63.6091 56.3708 61.9786 -177.7927 -57.8128 -0.0044 179.9904 179.9087 -0.0965 179.9394 -0.0551 -0.0093 179.9962 150.0173 -30.0182 -29.9882 149.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 36 1.00e+00 60 F Berny optimization. local minimum Step number 23 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00249 0.00319 0.00498 0.00600 0.00928 0.01164 0.01396 0.01612 0.01764 0.01838 0.02013 0.02112 0.02258 0.02347 0.02385 0.02519 0.02660 0.03017 0.03777 0.04369 0.04636 0.04684 0.04933 0.05097 0.05278 0.05399 0.05646 0.05674 0.05822 0.05920 0.06180 0.06335 0.06916 0.06955 0.08344 0.08387 0.08831 0.09682 0.09893 0.11281 0.12494 0.12915 0.15610 0.15959 0.16005 0.16020 0.16084 0.20900 0.21893 0.22112 0.22757 0.23156 0.24124 0.24221 0.24728 0.24948 0.25035 0.25100 0.25367 0.26159 0.27486 0.27941 0.28169 0.28923 0.29211 0.30936 0.31185 0.33331 0.33897 0.33995 0.34003 0.34062 0.34138 0.34158 0.34213 0.34236 0.34258 0.34269 0.34333 0.34374 0.34459 0.34907 0.35250 0.35407 0.35629 0.36063 0.37628 0.39667 0.42343 0.43678 0.45916 0.48128 0.49146 0.50011 0.52987 0.54125 0.56292 0.58805 0.64795 0.92161 0.97065 -3.48295575e-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 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.34953 2.37330 2.39000 2.77532 2.77825 2.55122 2.60589 2.78832 2.59443 2.54655 2.52951 2.58588 2.50194 2.90552 2.90183 2.07028 2.06471 2.90100 2.07038 2.06479 2.06560 2.07525 2.06396 2.07493 2.66963 2.65210 2.78987 2.88792 2.06002 2.06413 2.05657 2.58266 2.04869 2.77302 2.91899 2.06776 2.06552 2.06808 1.96936 2.15332 2.16038 2.11261 2.07641 2.09361 2.03125 2.01531 1.80584 1.92178 1.97738 1.91772 1.95718 1.88338 1.80505 1.92210 1.97730 1.91742 1.95742 1.88394 1.80302 1.93102 1.92548 1.97728 1.95162 1.87572 1.79990 1.93135 1.92740 1.97969 1.94828 1.87742 2.05052 2.03491 2.19775 2.06553 2.06762 2.15003 1.99712 2.15917 2.12689 1.96713 1.87611 1.86418 1.93083 1.93399 1.88823 2.17489 2.04775 2.06055 2.20985 2.01674 2.05660 2.09483 2.20180 1.98642 2.06594 2.02479 2.19233 1.93923 1.93330 1.91524 1.89592 1.88846 1.89044 2.21686 2.05234 2.01364 -0.18939 -2.31082 1.89909 2.96838 0.84694 -1.22633 -0.21751 -2.34012 1.86625 2.90784 0.78522 -1.29159 0.02717 -3.11387 -3.09649 0.04565 -0.04611 3.09780 3.13093 -0.00835 -1.48842 0.64373 2.66687 1.61739 -2.53366 -0.51051 -0.01050 3.13446 -3.11704 0.02792 3.13358 -0.00861 -3.13408 0.00509 -3.13602 0.00617 -0.00008 -3.14050 -0.65577 1.39240 -2.77902 1.39303 -2.84199 -0.73022 -2.77928 -0.73111 1.38066 0.51700 2.60694 -1.55342 -1.53464 0.55530 2.67813 2.65402 -1.53923 0.58359 0.53305 2.62266 -1.53620 -1.51840 0.57121 2.69553 2.66960 -1.52397 0.60034 3.13926 -0.00460 0.00010 3.13942 -0.00276 3.13766 3.14106 -0.00170 -3.09321 0.03225 0.04595 -3.11178 -1.03904 1.06999 -3.12676 -3.14004 -1.03102 1.05542 1.04892 -3.12524 -1.03880 0.04059 -3.08514 -3.10444 0.05301 3.07673 -0.08240 -0.04756 3.07650 2.86708 -0.24833 -0.25735 2.91042 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 2.34953 2.37330 2.39000 2.77532 2.77825 2.55122 2.60589 2.78832 2.59443 2.54655 2.52951 2.58588 2.50194 2.90552 2.90183 2.07028 2.06471 2.90100 2.07038 2.06479 2.06560 2.07525 2.06396 2.07493 2.66963 2.65210 2.78987 2.88792 2.06002 2.06413 2.05657 2.58266 2.04869 2.77302 2.91899 2.06776 2.06552 2.06808 1.96936 2.15332 2.16038 2.11261 2.07641 2.09361 2.03125 2.01531 1.80584 1.92178 1.97738 1.91772 1.95718 1.88338 1.80505 1.92210 1.97730 1.91742 1.95742 1.88394 1.80302 1.93102 1.92548 1.97728 1.95162 1.87572 1.79990 1.93135 1.92740 1.97969 1.94828 1.87742 2.05052 2.03491 2.19775 2.06553 2.06762 2.15003 1.99712 2.15917 2.12689 1.96713 1.87611 1.86418 1.93083 1.93399 1.88823 2.17489 2.04775 2.06055 2.20985 2.01674 2.05660 2.09483 2.20180 1.98642 2.06594 2.02479 2.19233 1.93923 1.93330 1.91524 1.89592 1.88846 1.89044 2.21686 2.05234 2.01364 -0.18938 -2.31081 1.89910 2.96838 0.84695 -1.22632 -0.21751 -2.34013 1.86624 2.90784 0.78522 -1.29160 0.02717 -3.11387 -3.09649 0.04565 -0.04611 3.09780 3.13093 -0.00835 -1.48842 0.64372 2.66687 1.61738 -2.53366 -0.51051 -0.01050 3.13446 -3.11704 0.02792 3.13358 -0.00862 -3.13408 0.00509 -3.13602 0.00618 -0.00008 -3.14051 -0.65577 1.39240 -2.77902 1.39303 -2.84199 -0.73022 -2.77928 -0.73111 1.38066 0.51700 2.60694 -1.55342 -1.53464 0.55530 2.67813 2.65401 -1.53923 0.58359 0.53305 2.62267 -1.53620 -1.51840 0.57122 2.69554 2.66960 -1.52397 0.60035 3.13926 -0.00460 0.00010 3.13942 -0.00276 3.13766 3.14106 -0.00170 -3.09321 0.03225 0.04595 -3.11178 -1.03904 1.06998 -3.12676 -3.14004 -1.03102 1.05542 1.04892 -3.12524 -1.03881 0.04060 -3.08514 -3.10444 0.05302 3.07672 -0.08240 -0.04757 3.07650 2.86707 -0.24834 -0.25735 2.91041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.873014e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 15 16 17 17 18 19 20 20 20 18 21 21 10 11 12 13 15 17 12 13 12 16 9 10 22 23 11 24 25 26 27 28 29 14 16 18 20 30 31 32 19 33 19 21 34 35 36 1.2433 1.2559 1.2647 1.4686 1.4702 1.35 1.379 1.4755 1.3729 1.3476 1.3386 1.3684 1.324 1.5375 1.5356 1.0955 1.0926 1.5351 1.0956 1.0926 1.0931 1.0982 1.0922 1.098 1.4127 1.4034 1.4763 1.5282 1.0901 1.0923 1.0883 1.3667 1.0841 1.4674 1.5447 1.0942 1.093 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 10 11 13 13 15 12 12 9 9 9 10 10 22 8 8 8 11 11 24 4 4 4 8 8 26 4 4 4 9 9 28 4 4 6 5 5 6 13 13 16 5 5 5 20 20 30 7 7 14 5 5 19 1 1 14 17 17 18 15 15 15 34 34 35 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 11 12 12 15 17 17 13 16 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 7 7 6 14 14 16 18 18 20 30 31 30 31 31 14 32 32 19 33 33 14 19 19 18 21 21 34 35 36 35 36 36 3 19 19 112.8362 123.3763 123.7806 121.0439 118.9697 119.9552 116.3818 115.4687 103.4671 110.1101 113.2954 109.8775 112.1382 107.9099 103.422 110.1283 113.2907 109.8602 112.1521 107.9417 103.3054 110.6391 110.322 113.2899 111.8194 107.4708 103.1267 110.6583 110.4317 113.4278 111.6284 107.5683 117.4862 116.5918 125.922 118.3464 118.4659 123.1876 114.4265 123.7113 121.862 112.7084 107.4932 106.8095 110.6286 110.8095 108.1874 124.6119 117.3272 118.0609 126.6149 115.5506 117.8343 120.0251 126.1539 113.8137 118.3696 116.0121 125.6113 111.1096 110.7698 109.735 108.6281 108.2011 108.314 127.0165 117.5906 115.3732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 15 15 17 17 13 13 13 17 17 17 13 13 15 15 13 13 12 12 16 16 12 12 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 6 6 13 13 18 18 13 13 16 16 5 5 5 30 30 30 31 31 31 5 5 33 33 1 1 14 14 17 17 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 12 12 13 13 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 8 26 27 8 26 27 9 28 29 9 28 29 6 7 6 7 6 14 6 14 20 30 31 20 30 31 19 33 19 33 4 7 5 14 4 6 14 32 11 24 25 11 24 25 11 24 25 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 16 18 16 18 7 32 7 32 1 19 1 19 34 35 36 34 35 36 34 35 36 18 21 18 21 17 21 17 21 2 3 2 -10.851 -132.4001 108.8101 170.0754 48.5263 -70.2635 -12.4622 -134.0793 106.9281 166.6071 44.99 -74.0027 1.5568 -178.4118 -177.416 2.6155 -2.6416 177.4907 179.3892 -0.4785 -85.28 36.8828 152.8005 92.6693 -145.168 -29.2502 -0.6016 179.5916 -178.5933 1.5998 179.5412 -0.4935 -179.5693 0.2917 -179.6807 0.3537 -0.0043 -179.9377 -37.5728 79.7788 -159.2259 79.8146 -162.8338 -41.8385 -159.2409 -41.8894 79.106 29.6221 149.3667 -89.0044 -87.9281 31.8165 153.4454 152.0639 -88.1915 33.4374 30.5414 150.2676 -88.018 -86.9979 32.7282 154.4427 152.9566 -87.3173 34.3972 179.8664 -0.2637 0.0056 179.8755 -0.158 179.7749 179.9695 -0.0977 -177.2277 1.8477 2.6328 -178.2917 -59.5326 61.3057 -179.1502 -179.9112 -59.0729 60.4711 60.0986 -179.0631 -59.5191 2.3259 -176.7656 -177.8712 3.0374 176.2834 -4.721 -2.7252 176.2704 164.2718 -14.2285 -14.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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29.7010 -232.4450 -133.0907 -120.8188 14.8885 -3.9007 -0.3086 -70.3269 29.0275 41.2994 14.8885 -3.9007 -0.3086 -741.9573 37.6095 1.2604 -47.4087 45.9135 -21.5303 11.5893 -7.0840 8.0406 1.7478 -10688.7030 -1918.6429 -232.7172 146.8081 -180.0629 80.5283 -6.7443 -30.7089 -4.2766 -1883.3292 -1323.7532 -359.1528 16.9577 -6.4273 -3.7239 0 -987.4106338 3.007E-9 4.13E-6 -52.2862927,21.5812375,30.7050552,11.0692226,-2.9000631,-0.2294432 C01 [X(C14H15N4O3)] -11.4203692 3.3854866 0.0669007 -0.000002893 -0.000003025 -0.000003033 -0.000002379 -0.000007640 0.000001921 0.000000376 -0.000007593 0.000006828 -0.000000660 0.000002684 -0.000003620 0.000000854 -0.000003273 0.000003796 0.000000329 0.000000067 0.000000083 -0.000002733 0.000001637 -0.000005418 0.000000608 0.000005256 -0.000003158 -0.000001462 0.000004400 -0.000006782 0.000000429 0.000002884 -0.000001385 -0.000002094 0.000004000 -0.000006842 -0.000001249 0.000000439 -0.000002966 -0.000000504 -0.000001170 0.000000736 -0.000001778 -0.000002164 -0.000001491 0.000002023 -0.000002381 0.000006383 -0.000001901 -0.000000079 -0.000004707 0.000000358 -0.000004372 0.000004618 -0.000001621 -0.000003244 -0.000000866 -0.000000293 -0.000004840 0.000002370 0.000004342 0.000000321 0.000007908 -0.000001041 -0.000006480 0.000004161 0.000001653 0.000007753 -0.000003182 0.000000817 0.000004745 -0.000002293 -0.000002592 0.000002284 -0.000006842 -0.000001650 0.000006519 -0.000008403 0.000001961 0.000003830 0.000000650 -0.000000000 0.000000436 -0.000000425 -0.000003425 0.000002365 -0.000008681 -0.000001403 0.000006421 -0.000007873 0.000001635 -0.000002980 0.000005476 0.000002290 -0.000004906 0.000008330 -0.000003594 -0.000000271 -0.000006554 0.000001407 -0.000005467 0.000007089 0.000004839 0.000000754 0.000008695 0.000004163 0.000002614 0.000005842 0.000005190 0.000000480 0.000009635 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5236,-2.4225,-.3867;5.086,-1.2161,.3363;5.0751,1.0304,.1298;-3.3116,-.2535,-.0023;1.0261,1.3692,.2745;-1.1628,.5731,.1289;-1.5898,-1.7776,-.2508;-5.3883,.8558,-.1015;-5.6166,-.6033,.3261;-3.8957,1.0816,.18;-4.3275,-1.3101,-.1161;-1.9818,-.4834,-.0408;.151,.3185,.0962;.6833,-.9738,-.1092;.5335,2.7503,.4386;-.2815,-1.9789,-.2779;2.3762,1.1205,.256;2.1296,-1.2672,-.15;2.9791,-.0942,.0861;.2869,3.4513,-.8968;4.5206,-.105,.1841;-5.5866,.9698,-1.1729;-6.0207,1.5673,.4348;-5.7203,-.6652,1.415;-6.5066,-1.0508,-.1228;-3.4317,1.8012,-.4994;-3.7228,1.4368,1.2047;-4.065,-2.1659,.5096;-4.3961,-1.6659,-1.1526;-.3854,2.7032,1.0231;1.2836,3.2856,1.0252;.0639,-2.9974,-.4441;3.0132,1.9868,.3947;1.2045,3.5015,-1.4908;-.4757,2.9244,-1.4761;-.0615,4.4733,-.7188; 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 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5236,-2.4225,-.3867;5.086,-1.2161,.3363;5.0751,1.0304,.1298;-3.3116,-.2535,-.0023;1.0261,1.3692,.2745;-1.1628,.5731,.1289;-1.5898,-1.7776,-.2508;-5.3883,.8558,-.1015;-5.6166,-.6033,.3261;-3.8957,1.0816,.18;-4.3275,-1.3101,-.1161;-1.9818,-.4834,-.0408;.151,.3185,.0962;.6833,-.9738,-.1092;.5335,2.7503,.4386;-.2815,-1.9789,-.2779;2.3762,1.1205,.256;2.1296,-1.2672,-.15;2.9791,-.0942,.0861;.2869,3.4513,-.8968;4.5206,-.105,.1841;-5.5866,.9698,-1.1729;-6.0207,1.5673,.4348;-5.7203,-.6652,1.415;-6.5066,-1.0508,-.1228;-3.4317,1.8012,-.4994;-3.7228,1.4368,1.2047;-4.065,-2.1659,.5096;-4.3961,-1.6659,-1.1526;-.3854,2.7032,1.0231;1.2836,3.2856,1.0252;.0639,-2.9974,-.4441;3.0132,1.9868,.3947;1.2045,3.5015,-1.4908;-.4757,2.9244,-1.4761;-.0615,4.4733,-.7188; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 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 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 15 16 17 17 18 19 20 20 20 18 21 21 10 11 12 13 15 17 12 13 12 16 9 10 22 23 11 24 25 26 27 28 29 14 16 18 20 30 31 32 19 33 19 21 34 35 36 1.2433 1.2559 1.2647 1.4686 1.4702 1.35 1.379 1.4755 1.3729 1.3476 1.3386 1.3684 1.324 1.5375 1.5356 1.0955 1.0926 1.5351 1.0956 1.0926 1.0931 1.0982 1.0922 1.098 1.4127 1.4034 1.4763 1.5282 1.0901 1.0923 1.0883 1.3667 1.0841 1.4674 1.5447 1.0942 1.093 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 10 11 13 13 15 12 12 9 9 9 10 10 22 8 8 8 11 11 24 4 4 4 8 8 26 4 4 4 9 9 28 4 4 6 5 5 6 13 13 16 5 5 5 20 20 30 7 7 14 5 5 19 1 1 14 17 17 18 15 15 15 34 34 35 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 11 12 12 15 17 17 13 16 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 7 7 6 14 14 16 18 18 20 30 31 30 31 31 14 32 32 19 33 33 14 19 19 18 21 21 34 35 36 35 36 36 3 19 19 112.8362 123.3763 123.7806 121.0439 118.9697 119.9552 116.3818 115.4687 103.4671 110.1101 113.2954 109.8775 112.1382 107.9099 103.422 110.1283 113.2907 109.8602 112.1521 107.9417 103.3054 110.6391 110.322 113.2899 111.8194 107.4708 103.1267 110.6583 110.4317 113.4278 111.6284 107.5683 117.4862 116.5918 125.922 118.3464 118.4659 123.1876 114.4265 123.7113 121.862 112.7084 107.4932 106.8095 110.6286 110.8095 108.1874 124.6119 117.3272 118.0609 126.6149 115.5506 117.8343 120.0251 126.1539 113.8137 118.3696 116.0121 125.6113 111.1096 110.7698 109.735 108.6281 108.2011 108.314 127.0165 117.5906 115.3732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 15 15 17 17 13 13 13 17 17 17 13 13 15 15 13 13 12 12 16 16 12 12 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 6 6 13 13 18 18 13 13 16 16 5 5 5 30 30 30 31 31 31 5 5 33 33 1 1 14 14 17 17 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 12 12 13 13 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 8 26 27 8 26 27 9 28 29 9 28 29 6 7 6 7 6 14 6 14 20 30 31 20 30 31 19 33 19 33 4 7 5 14 4 6 14 32 11 24 25 11 24 25 11 24 25 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 16 18 16 18 7 32 7 32 1 19 1 19 34 35 36 34 35 36 34 35 36 18 21 18 21 17 21 17 21 2 3 2 3 -10.851 -132.4001 108.8101 170.0754 48.5263 -70.2635 -12.4622 -134.0793 106.9281 166.6071 44.99 -74.0027 1.5568 -178.4118 -177.416 2.6155 -2.6416 177.4907 179.3892 -0.4785 -85.28 36.8828 152.8005 92.6693 -145.168 -29.2502 -0.6016 179.5916 -178.5933 1.5998 179.5412 -0.4935 -179.5693 0.2917 -179.6807 0.3537 -0.0043 -179.9377 -37.5728 79.7788 -159.2259 79.8146 -162.8338 -41.8385 -159.2409 -41.8894 79.106 29.6221 149.3667 -89.0044 -87.9281 31.8165 153.4454 152.0639 -88.1915 33.4374 30.5414 150.2676 -88.018 -86.9979 32.7282 154.4427 152.9566 -87.3173 34.3972 179.8664 -0.2637 0.0056 179.8755 -0.158 179.7749 179.9695 -0.0977 -177.2277 1.8477 2.6328 -178.2917 -59.5326 61.3057 -179.1502 -179.9112 -59.0729 60.4711 60.0986 -179.0631 -59.5191 2.3259 -176.7656 -177.8712 3.0374 176.2834 -4.721 -2.7252 176.2704 164.2718 -14.2285 -14.7449 166.7549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00243 0.00265 0.00297 0.00310 0.00334 0.00775 0.00825 0.01221 0.01412 0.01503 0.01632 0.01932 0.02051 0.02104 0.02220 0.02488 0.02662 0.03235 0.04087 0.04109 0.04162 0.04299 0.04440 0.04507 0.04584 0.04596 0.04692 0.04916 0.04999 0.05238 0.05373 0.06156 0.06210 0.06891 0.06992 0.07561 0.08298 0.09176 0.09436 0.09942 0.11742 0.11926 0.12131 0.12454 0.12531 0.13411 0.16287 0.17159 0.18401 0.18845 0.19919 0.20271 0.20781 0.20971 0.21304 0.21884 0.22252 0.22545 0.22688 0.23898 0.24272 0.24525 0.25226 0.26886 0.27566 0.28632 0.28795 0.30433 0.31110 0.31307 0.32708 0.32913 0.33064 0.33372 0.33535 0.33610 0.33943 0.34112 0.34345 0.34431 0.34449 0.34766 0.34784 0.34941 0.35422 0.35659 0.36379 0.37674 0.39190 0.39913 0.41515 0.42695 0.43561 0.48793 0.51282 0.52202 0.57073 0.57606 0.60699 0.73612 0.75305 Angle between quadratic step and forces= 78.03 degrees. 1 2 0.00001084 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.34953 2.37330 2.39000 2.77532 2.77825 2.55122 2.60589 2.78832 2.59443 2.54655 2.52951 2.58588 2.50194 2.90552 2.90183 2.07028 2.06471 2.90100 2.07038 2.06479 2.06560 2.07525 2.06396 2.07493 2.66963 2.65210 2.78987 2.88792 2.06002 2.06413 2.05657 2.58266 2.04869 2.77302 2.91899 2.06776 2.06552 2.06808 1.96936 2.15332 2.16038 2.11261 2.07641 2.09361 2.03125 2.01531 1.80584 1.92178 1.97738 1.91772 1.95718 1.88338 1.80505 1.92210 1.97730 1.91742 1.95742 1.88394 1.80302 1.93102 1.92548 1.97728 1.95162 1.87572 1.79990 1.93135 1.92740 1.97969 1.94828 1.87742 2.05052 2.03491 2.19775 2.06553 2.06762 2.15003 1.99712 2.15917 2.12689 1.96713 1.87611 1.86418 1.93083 1.93399 1.88823 2.17489 2.04775 2.06055 2.20985 2.01674 2.05660 2.09483 2.20180 1.98642 2.06594 2.02479 2.19233 1.93923 1.93330 1.91524 1.89592 1.88846 1.89044 2.21686 2.05234 2.01364 -0.18939 -2.31082 1.89909 2.96838 0.84694 -1.22633 -0.21751 -2.34012 1.86625 2.90784 0.78522 -1.29159 0.02717 -3.11387 -3.09649 0.04565 -0.04611 3.09780 3.13093 -0.00835 -1.48842 0.64373 2.66687 1.61739 -2.53366 -0.51051 -0.01050 3.13446 -3.11704 0.02792 3.13358 -0.00861 -3.13408 0.00509 -3.13602 0.00617 -0.00008 -3.14050 -0.65577 1.39240 -2.77902 1.39303 -2.84199 -0.73022 -2.77928 -0.73111 1.38066 0.51700 2.60694 -1.55342 -1.53464 0.55530 2.67813 2.65402 -1.53923 0.58359 0.53305 2.62266 -1.53620 -1.51840 0.57121 2.69553 2.66960 -1.52397 0.60034 3.13926 -0.00460 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-0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.34953 2.37330 2.39000 2.77532 2.77825 2.55122 2.60589 2.78832 2.59443 2.54655 2.52951 2.58588 2.50194 2.90552 2.90183 2.07028 2.06471 2.90100 2.07038 2.06479 2.06560 2.07525 2.06396 2.07493 2.66963 2.65210 2.78987 2.88792 2.06002 2.06413 2.05657 2.58266 2.04869 2.77302 2.91899 2.06776 2.06552 2.06808 1.96936 2.15332 2.16038 2.11261 2.07641 2.09361 2.03124 2.01531 1.80584 1.92178 1.97738 1.91772 1.95718 1.88338 1.80505 1.92210 1.97730 1.91742 1.95742 1.88394 1.80302 1.93102 1.92548 1.97728 1.95162 1.87572 1.79990 1.93135 1.92740 1.97969 1.94828 1.87742 2.05052 2.03491 2.19775 2.06554 2.06762 2.15003 1.99712 2.15917 2.12689 1.96713 1.87611 1.86418 1.93083 1.93399 1.88823 2.17489 2.04775 2.06055 2.20985 2.01674 2.05660 2.09483 2.20180 1.98642 2.06594 2.02479 2.19233 1.93923 1.93330 1.91524 1.89592 1.88846 1.89044 2.21686 2.05234 2.01364 -0.18937 -2.31080 1.89911 2.96839 0.84696 -1.22632 -0.21752 -2.34014 1.86623 2.90783 0.78521 -1.29161 0.02717 -3.11387 -3.09649 0.04565 -0.04611 3.09780 3.13093 -0.00835 -1.48842 0.64372 2.66687 1.61738 -2.53366 -0.51051 -0.01050 3.13447 -3.11704 0.02792 3.13358 -0.00862 -3.13407 0.00509 -3.13602 0.00618 -0.00008 -3.14051 -0.65577 1.39240 -2.77902 1.39303 -2.84199 -0.73022 -2.77928 -0.73111 1.38066 0.51700 2.60693 -1.55343 -1.53464 0.55530 2.67812 2.65401 -1.53924 0.58359 0.53306 2.62267 -1.53619 -1.51839 0.57123 2.69554 2.66961 -1.52396 0.60036 3.13926 -0.00460 0.00010 3.13942 -0.00276 3.13766 3.14106 -0.00170 -3.09320 0.03225 0.04595 -3.11178 -1.03904 1.06998 -3.12677 -3.14005 -1.03102 1.05542 1.04891 -3.12525 -1.03881 0.04060 -3.08514 -3.10444 0.05302 3.07672 -0.08240 -0.04757 3.07649 2.86707 -0.24835 -0.25736 2.91041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.999565e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 15 16 17 17 18 19 20 20 20 18 21 21 10 11 12 13 15 17 12 13 12 16 9 10 22 23 11 24 25 26 27 28 29 14 16 18 20 30 31 32 19 33 19 21 34 35 36 1.2433 1.2559 1.2647 1.4686 1.4702 1.35 1.379 1.4755 1.3729 1.3476 1.3386 1.3684 1.324 1.5375 1.5356 1.0955 1.0926 1.5351 1.0956 1.0926 1.0931 1.0982 1.0922 1.098 1.4127 1.4034 1.4763 1.5282 1.0901 1.0923 1.0883 1.3667 1.0841 1.4674 1.5447 1.0942 1.093 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 10 11 13 13 15 12 12 9 9 9 10 10 22 8 8 8 11 11 24 4 4 4 8 8 26 4 4 4 9 9 28 4 4 6 5 5 6 13 13 16 5 5 5 20 20 30 7 7 14 5 5 19 1 1 14 17 17 18 15 15 15 34 34 35 2 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 11 12 12 15 17 17 13 16 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 7 7 6 14 14 16 18 18 20 30 31 30 31 31 14 32 32 19 33 33 14 19 19 18 21 21 34 35 36 35 36 36 3 19 19 112.8362 123.3763 123.7806 121.0439 118.9697 119.9552 116.3818 115.4687 103.4671 110.1101 113.2954 109.8775 112.1382 107.9099 103.422 110.1283 113.2907 109.8602 112.1521 107.9417 103.3054 110.6391 110.322 113.2899 111.8194 107.4708 103.1267 110.6583 110.4317 113.4278 111.6284 107.5683 117.4862 116.5918 125.922 118.3464 118.4659 123.1876 114.4265 123.7113 121.862 112.7084 107.4932 106.8095 110.6286 110.8095 108.1874 124.6119 117.3272 118.0609 126.6149 115.5506 117.8343 120.0251 126.1539 113.8137 118.3696 116.0121 125.6113 111.1096 110.7698 109.735 108.6281 108.2011 108.314 127.0165 117.5906 115.3732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 15 15 17 17 13 13 13 17 17 17 13 13 15 15 13 13 12 12 16 16 12 12 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 6 6 13 13 18 18 13 13 16 16 5 5 5 30 30 30 31 31 31 5 5 33 33 1 1 14 14 17 17 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 17 17 17 17 12 12 13 13 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 8 26 27 8 26 27 9 28 29 9 28 29 6 7 6 7 6 14 6 14 20 30 31 20 30 31 19 33 19 33 4 7 5 14 4 6 14 32 11 24 25 11 24 25 11 24 25 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 16 18 16 18 7 32 7 32 1 19 1 19 34 35 36 34 35 36 34 35 36 18 21 18 21 17 21 17 21 2 3 2 -10.851 -132.4001 108.8101 170.0754 48.5263 -70.2635 -12.4622 -134.0793 106.9281 166.6071 44.99 -74.0027 1.5568 -178.4118 -177.416 2.6155 -2.6416 177.4907 179.3892 -0.4785 -85.28 36.8828 152.8005 92.6693 -145.168 -29.2502 -0.6016 179.5916 -178.5933 1.5998 179.5412 -0.4935 -179.5693 0.2917 -179.6807 0.3537 -0.0043 -179.9377 -37.5728 79.7788 -159.2259 79.8146 -162.8338 -41.8385 -159.2409 -41.8894 79.106 29.6221 149.3667 -89.0044 -87.9281 31.8165 153.4454 152.0639 -88.1915 33.4374 30.5414 150.2676 -88.018 -86.9979 32.7282 154.4427 152.9566 -87.3173 34.3972 179.8664 -0.2637 0.0056 179.8755 -0.158 179.7749 179.9695 -0.0977 -177.2277 1.8477 2.6328 -178.2917 -59.5326 61.3057 -179.1502 -179.9112 -59.0729 60.4711 60.0986 -179.0631 -59.5191 2.3259 -176.7656 -177.8712 3.0374 176.2834 -4.721 -2.7252 176.2704 164.2718 -14.2285 -14.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 36 36 36 1.00e+00 60 F 0.000000 2.922945 0.000000 4.324225 2.255966 0.000000 6.237168 8.459316 8.485401 0.000000 4.129940 4.813479 4.065683 4.639546 0.000000 4.777947 6.503113 6.254575 2.306063 2.333696 0.000000 4.165948 6.725043 7.242283 2.312795 4.125677 2.419124 0.000000 8.568946 10.686145 10.467356 2.356470 6.445872 4.241221 4.624398 0.000000 8.371426 10.720071 10.817540 2.354406 6.929564 4.610789 4.233954 1.537536 0.000000 7.335373 9.272204 8.971059 1.468636 4.931113 2.780317 3.698309 1.535584 2.412827 0.000000 6.946170 9.424814 9.692639 1.470185 5.999370 3.690808 2.780586 2.411731 1.535142 2.448321 0.000000 4.917191 7.115656 7.219476 1.350048 3.546751 1.347577 1.368390 3.660754 3.655189 2.482149 2.488222 0.000000 3.657297 5.173657 4.975418 3.510867 1.378977 1.338559 2.746704 5.568739 5.845276 4.118835 4.770142 2.282708 0.000000 2.358463 4.431729 4.833366 4.060757 2.398826 2.420260 2.415240 6.341290 6.325799 5.027519 5.022137 2.710766 1.412705 0.000000 5.603530 6.038820 4.866126 4.899204 1.475515 2.777348 5.048346 6.240874 7.005954 4.740198 6.358012 4.124827 2.485416 3.767199 0.000000 2.842128 5.456114 6.157554 3.497739 3.636580 2.730315 1.323971 5.843399 5.542533 4.757989 4.104084 2.276736 2.367510 1.403433 4.852137 0.000000 3.603835 3.578948 2.703328 5.857099 1.372915 3.583303 4.938143 7.777199 8.176865 6.272477 7.140462 4.653310 2.370744 2.717615 2.466790 4.117649 0.000000 1.243319 2.996487 3.746064 5.536833 2.889401 3.782122 3.755681 7.812081 7.789191 6.475389 6.457402 4.186938 2.547621 1.476333 4.362891 2.517267 2.434545 0.000000 2.419066 2.400047 2.379038 6.293302 2.447642 4.195453 4.880803 8.423183 8.614068 6.975223 7.409836 4.977772 2.858078 2.466233 3.767782 3.783681 1.366685 1.467420 0.000000 6.305881 6.807027 5.462712 5.241610 2.500719 3.381947 5.592882 6.290980 7.265417 4.926362 6.676301 4.621902 3.289179 4.512094 1.528223 5.494815 3.335650 5.120318 4.558951 0.000000 3.111947 1.255896 1.264736 7.835801 3.793770 5.723916 6.350107 9.959421 10.150402 8.499520 8.934840 6.517302 4.390976 3.945292 4.910636 5.175452 2.470926 2.679365 1.544664 5.633786 0.000000 8.826229 10.998182 10.741179 2.835930 6.781083 4.628478 4.936875 1.095543 2.173140 2.168463 2.810717 4.048235 5.912264 6.649942 6.574467 6.135139 8.091434 8.098861 8.722868 6.382196 10.254393 0.000000 9.465634 11.450489 11.112913 3.293224 7.051393 4.968027 5.593771 1.092597 2.210543 2.194607 3.383676 4.554546 6.305800 7.190044 6.660113 6.783861 8.410646 8.648929 9.158459 6.716266 10.676019 1.769232 0.000000 8.619568 10.873937 11.003069 2.824950 7.138207 4.894784 4.590536 2.173411 1.095596 2.811742 2.167893 4.016059 6.097462 6.589777 7.192364 5.845663 8.371732 8.027054 8.818824 7.640481 10.329818 3.064065 2.456631 0.000000 9.137603 11.602788 11.769872 3.295174 7.921851 5.590780 4.971796 2.210518 1.092639 3.384627 2.194417 4.560909 6.800431 7.190329 8.020409 6.295735 9.152153 8.638964 9.536049 8.186535 11.071896 2.456004 2.720576 1.769665 0.000000 7.301986 9.074899 8.564823 2.117398 4.545135 2.655459 4.032644 2.209097 3.352133 1.093066 3.260304 2.744512 3.922885 4.978662 4.183792 4.925666 5.896297 6.361331 6.710735 4.087654 8.206126 2.405901 2.762272 3.871196 4.210777 0.000000 7.512967 9.240445 8.872592 2.117340 4.839612 2.908111 4.123142 2.194895 2.919009 1.098173 3.107337 2.875707 4.181546 5.191475 4.519768 5.070241 6.180425 6.587723 6.964927 4.954977 8.448196 3.056955 2.426919 2.907431 3.962350 1.766785 0.000000 6.654321 9.201793 9.690338 2.118333 6.202603 4.008807 2.618341 3.354924 2.209715 3.268632 1.092201 2.733778 4.911030 4.934690 6.732135 3.869107 7.235662 6.294197 7.354671 7.243667 8.835519 3.870289 4.215090 2.410759 2.757631 4.142196 3.685150 0.000000 7.003030 9.608812 9.930683 2.119934 6.375661 4.136410 2.949740 2.906532 2.191997 3.094336 1.098008 2.909121 5.115995 5.231507 6.807079 4.218170 7.457396 6.614368 7.641874 6.941304 9.150464 2.892151 3.951214 3.057275 2.427447 3.657519 3.954336 1.767057 0.000000 6.059944 6.765247 5.780443 4.284370 2.081467 2.437459 4.811521 5.450305 6.227656 3.957549 5.739693 3.719564 2.614121 3.993104 1.090118 4.860597 3.274140 4.844195 4.474747 2.167412 5.714815 5.905888 5.778595 6.321470 7.271459 3.523019 3.574143 6.124685 6.317283 0.000000 6.009437 5.932773 4.501465 5.890354 2.074228 3.761050 5.959886 7.189332 7.951376 5.691793 7.342133 5.099499 3.308982 4.448565 1.092293 5.644683 2.544217 4.777575 3.896101 2.171318 4.762562 7.575880 7.526813 8.050816 8.989365 5.173188 5.339820 7.654594 7.843382 1.767703 0.000000 2.526737 5.385504 6.454853 4.372438 4.528764 3.818587 2.064024 6.685114 6.212290 5.718945 4.715844 3.266139 3.360817 2.142650 5.834089 1.088290 4.774376 2.710635 4.148306 6.468448 5.350057 6.942517 7.657065 6.507844 6.860257 5.937143 6.059698 4.318420 4.708157 5.903548 6.566813 0.000000 4.504621 3.815512 2.288314 6.721504 2.084258 4.416705 5.981167 8.491698 9.010295 6.971186 8.063217 5.589405 3.326294 3.800921 2.594888 5.199406 1.084120 3.415524 2.103985 3.353377 2.586942 8.800444 9.043635 9.184095 10.005987 6.509264 6.806703 8.207251 8.404367 3.529668 2.252977 5.851852 0.000000 6.168734 6.376561 4.869798 6.058910 2.774046 4.099152 6.100384 7.238360 8.165623 5.887216 7.459513 5.304252 3.709465 4.712681 2.176526 5.806427 3.177073 5.039338 4.308725 1.094213 5.177780 7.254619 7.723465 8.588271 9.058438 5.036683 5.983849 7.993107 7.627795 3.079778 2.526484 6.680832 3.020138 0.000000 6.226684 7.166584 6.080867 4.507032 2.781859 2.928610 4.985097 5.504735 6.490113 4.223178 5.883644 3.992742 3.107306 4.290431 2.171371 5.051304 3.793059 5.110361 4.846371 1.093025 6.074209 5.480362 6.020010 6.982145 7.348852 3.309647 4.465778 6.537455 6.045288 2.510586 3.079210 6.035267 4.068268 1.776533 0.000000 7.371951 7.744639 6.241705 5.780926 3.435935 4.140455 6.452027 6.468512 7.597556 5.197370 7.211790 5.358832 4.239341 5.531553 2.159310 6.471028 4.258442 6.170813 5.545754 1.094383 6.540061 6.558022 6.729605 7.936015 8.509422 4.306583 5.130804 7.849677 7.527747 2.504546 2.502309 7.476893 4.108126 1.772866 1.773167 0.000000 0.7053573 0.1645122 0.1360725 1 -987.410633789 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 3.26D+02 9.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 7.21D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 4.81D-01 6.23D-02. 108 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 2.10D-03 3.99D-03. 108 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 4.89D-06 1.70D-04. 80 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 6.60D-09 6.15D-06. 27 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 6.32D-12 1.85D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 6.01D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 650 with 111 vectors. Isotropic polarizability for W= 0.000000 254.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7863.100S 2025-11-28T11:45:40.000 -14.32782 -14.32652 -10.28834 -10.27315 -10.25029 -10.24136 -10.23381 -10.22826 -10.22620 -10.21736 -10.21719 -10.18680 -10.18655 -10.18603 -10.17988 -10.17000 -1.01412 -0.99455 -0.98293 -0.97965 -0.92986 -0.89303 -0.88215 -0.81127 -0.79371 -0.75545 -0.74586 -0.73611 -0.67416 -0.66532 -0.64178 -0.60873 -0.59558 -0.58034 -0.54864 -0.53161 -0.52604 -0.50022 -0.49698 -0.47246 -0.46498 -0.45711 -0.44181 -0.42918 -0.42633 -0.42507 -0.42198 -0.40466 -0.39680 -0.39480 -0.38636 -0.38073 -0.37757 -0.37586 -0.35770 -0.35513 -0.35038 -0.34985 -0.34908 -0.34689 -0.33083 -0.31491 -0.30235 -0.28626 -0.25174 -0.23392 -0.21469 -0.21211 -0.20921 -0.20050 -0.18905 -0.04494 -0.01208 0.01264 0.06815 0.08662 0.10517 0.11718 0.12306 0.13812 0.14262 0.14970 0.15186 0.15315 0.15671 0.16352 0.16774 0.17312 0.17678 0.18363 0.18948 0.20126 0.20511 0.21341 0.21691 0.22591 0.23257 0.24031 0.25139 0.26342 0.26794 0.28585 0.28801 0.30788 0.31620 0.35274 0.36789 0.37142 0.38635 0.38970 0.40306 0.44427 0.45724 0.47041 0.48215 0.48617 0.49924 0.50667 0.51441 0.52169 0.53204 0.53590 0.54154 0.55070 0.55731 0.57132 0.57744 0.58367 0.59919 0.60986 0.61588 0.62711 0.63009 0.63653 0.63791 0.64924 0.65236 0.65945 0.66433 0.67180 0.67749 0.68279 0.70615 0.71051 0.71584 0.74388 0.75056 0.75742 0.77305 0.78276 0.79095 0.79319 0.80789 0.81060 0.81807 0.82724 0.83103 0.83769 0.84133 0.84676 0.85957 0.86502 0.87286 0.88110 0.89031 0.89511 0.90695 0.91404 0.92345 0.92832 0.93564 0.94327 0.94609 0.95420 0.96361 0.97175 0.98893 0.99591 1.00878 1.02420 1.03139 1.03531 1.04396 1.04813 1.06002 1.08720 1.09336 1.11748 1.13911 1.14236 1.15172 1.17661 1.20512 1.21502 1.22627 1.24291 1.24538 1.26691 1.29750 1.30584 1.31190 1.33769 1.35070 1.36271 1.36746 1.39455 1.40742 1.41379 1.42640 1.43249 1.43682 1.45171 1.48432 1.49222 1.51857 1.52787 1.54874 1.56317 1.57977 1.60985 1.62982 1.63675 1.64332 1.66967 1.68190 1.69847 1.70730 1.71475 1.73050 1.73777 1.74383 1.75581 1.77220 1.77957 1.78451 1.79736 1.80653 1.81126 1.81515 1.85181 1.85555 1.85885 1.86771 1.87192 1.88116 1.88750 1.89780 1.90394 1.92079 1.93832 1.93998 1.94889 1.95574 1.96275 1.96722 1.98848 2.01189 2.01991 2.03226 2.04882 2.04930 2.05464 2.06301 2.06713 2.07567 2.08603 2.09533 2.10370 2.11521 2.12262 2.14057 2.14860 2.15004 2.16606 2.17207 2.18395 2.18728 2.20088 2.21740 2.24920 2.26670 2.27428 2.28770 2.29622 2.29847 2.32230 2.33405 2.35051 2.35141 2.36420 2.37253 2.39355 2.40607 2.42173 2.43038 2.44867 2.45728 2.46194 2.46950 2.49347 2.50211 2.51487 2.53460 2.54182 2.55086 2.56101 2.58337 2.58990 2.59930 2.61291 2.63188 2.64525 2.66627 2.68296 2.68576 2.69962 2.70388 2.71047 2.72982 2.73754 2.74389 2.75499 2.76368 2.77924 2.78850 2.79179 2.80640 2.81587 2.81869 2.83615 2.85099 2.86087 2.88096 2.88295 2.88794 2.91786 2.94370 2.97431 2.97670 2.99662 3.01055 3.06093 3.07820 3.12062 3.16581 3.20422 3.21208 3.25269 3.27043 3.28024 3.30093 3.30638 3.32205 3.33535 3.35775 3.41265 3.43258 3.46169 3.48938 3.49894 3.52875 3.54106 3.58785 3.64417 3.90586 4.00354 4.09030 4.11406 4.17781 4.23728 4.25512 4.32451 4.34033 4.35646 4.41540 4.43491 4.44706 4.48076 4.54738 4.58496 4.64405 4.66375 4.71127 4.72194 4.89165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O 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 H H H H H H H -0.597474 -0.649081 -0.668510 -0.521621 -0.528797 -0.616374 -0.537247 -0.226789 -0.225468 -0.002074 0.000648 0.688063 0.529300 -0.020769 -0.060043 0.095454 0.098145 0.342429 -0.086704 -0.323180 0.473041 0.119373 0.115645 0.119128 0.115362 0.124110 0.117650 0.124292 0.116988 0.139973 0.130271 0.114346 0.132780 0.120287 0.126009 0.120838 -1.00000 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 21 O O O N N N N C C C C C C C C C C C C C C -0.597474 -0.649081 -0.668510 -0.521621 -0.528797 -0.616374 -0.537247 0.008229 0.009022 0.239686 0.241927 0.688063 0.529300 -0.020769 0.210202 0.209800 0.230926 0.342429 -0.086704 0.043954 0.473041 -1.00000 364.903 -11.155 268.589 1.629 15.088 129.662 381.820 -21.268 340.262 -0.213 22.944 155.498 -0.0005 -0.0004 0.0004 3.5252 6.7410 8.8357 32.8438 45.6870 58.9650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6186 45.6821 58.8192 59.7783 65.5708 92.5980 103.3345 113.6687 178.3273 184.3369 215.7083 222.0019 241.2015 246.3895 255.3651 281.1929 297.2708 338.5370 388.1753 411.1373 422.7428 447.4874 488.4190 492.9123 530.7184 546.8664 582.8217 642.2321 687.8324 706.6144 742.4075 746.6783 755.2965 785.8824 795.4706 799.1854 819.5836 850.9598 873.5736 880.9933 913.9753 921.6588 935.3709 961.6147 974.2995 980.5945 1011.1686 1026.7462 1061.5103 1076.7128 1110.0415 1139.0966 1149.4409 1156.7355 1183.6683 1203.2401 1213.4473 1249.1094 1259.6899 1266.9867 1277.4518 1301.0096 1324.0579 1332.2847 1354.1452 1358.1139 1361.4801 1374.3210 1379.8617 1395.1515 1399.2000 1416.5398 1422.1758 1477.6566 1487.6201 1496.0533 1498.1531 1505.5724 1510.3568 1520.4274 1527.5941 1540.4101 1579.6443 1622.4512 1642.0380 1671.5598 1710.9143 3026.0907 3030.2016 3052.7784 3060.1134 3064.3352 3092.5997 3101.7921 3111.0268 3120.8502 3123.7185 3127.2359 3135.1026 3156.8743 3177.1028 3222.2547 4.7585 11.6946 6.3057 2.7975 2.8921 4.5265 4.3917 3.9699 3.8688 4.3585 3.1559 1.5242 4.4561 5.4165 1.9224 3.9161 4.0692 5.5647 4.8947 4.9581 11.0382 4.0188 4.6832 6.1820 4.5569 4.5814 1.8300 5.4396 6.0827 9.1367 7.3633 8.6657 3.0137 6.5426 1.3560 6.1857 8.9733 2.5058 2.6715 2.0620 7.6167 2.4486 1.4575 2.4684 1.3701 1.6058 1.4397 2.6098 2.8062 2.8457 1.8647 2.4789 1.9633 1.9911 1.7997 1.5529 2.1779 1.2566 1.7795 1.8254 1.8400 3.1914 1.4731 2.0618 1.3004 3.2416 2.7439 1.8129 1.8764 1.4711 2.8892 1.5093 1.9427 2.7031 1.2859 1.0606 1.0914 1.1221 1.0851 1.1042 1.2229 6.4969 6.3246 6.9377 7.8102 10.4402 11.6891 1.0695 1.0716 1.0353 1.0686 1.0625 1.0636 1.0944 1.0940 1.0995 1.1033 1.1049 1.1010 1.1052 1.0903 1.0905 0.0030 0.0144 0.0129 0.0059 0.0073 0.0229 0.0276 0.0302 0.0725 0.0873 0.0865 0.0443 0.1527 0.1937 0.0739 0.1824 0.2119 0.3758 0.4345 0.4938 1.1623 0.4741 0.6582 0.8850 0.7562 0.8073 0.3662 1.3219 1.6956 2.6878 2.3911 2.8466 1.0130 2.3808 0.5055 2.3277 3.5513 1.0691 1.2011 0.9429 3.7488 1.2255 0.7513 1.3449 0.7663 0.9098 0.8673 1.6210 1.8630 1.9438 1.3537 1.8951 1.5283 1.5697 1.4856 1.3246 1.8894 1.1552 1.6637 1.7264 1.7691 3.1827 1.5216 2.1562 1.4050 3.5227 2.9967 2.0174 2.1050 1.6871 3.3326 1.7844 2.3150 3.4775 1.6766 1.3987 1.4432 1.4986 1.4584 1.5039 1.6814 9.0830 9.2983 10.7599 12.4073 17.1872 20.1599 5.7701 5.7975 5.6846 5.8957 5.8784 5.9934 6.2040 6.2385 6.3092 6.3428 6.3664 6.3761 6.4896 6.4842 6.6708 1.5299 0.1587 1.5646 0.5067 0.4823 2.2386 1.5318 1.6570 13.8248 7.3170 2.0563 1.6117 5.3826 6.6587 2.0157 2.4445 2.9011 0.0358 5.0042 7.0413 5.7094 1.6073 24.4454 1.5847 20.5768 9.5292 0.8929 38.4662 15.2187 7.9328 8.5939 84.9972 60.8376 4.8203 17.7715 3.2918 60.4313 33.2157 0.8120 2.1271 27.6869 10.7097 3.4556 4.3269 10.6716 2.7614 2.8417 2.4696 0.8636 8.6381 16.4948 53.4203 31.5458 63.6782 15.8110 7.2336 28.9547 59.4450 23.8050 21.6006 150.0049 57.3641 4.2530 15.2618 37.0366 1408.5094 97.2509 5.7541 32.3162 34.7471 53.4878 11.3969 5.0034 1153.3617 482.6003 12.5361 5.8462 1.0912 23.0710 15.1703 56.8509 146.6939 594.5221 787.2981 420.5877 147.4621 1377.0129 122.0950 27.4560 27.1871 32.6147 45.3646 35.0671 44.6294 32.4923 42.9595 30.7805 69.0263 36.4739 22.6603 19.5739 2.2695 0.01 0.01 -0.02 -0.04 -0.02 0.19 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