Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 5-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 (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 250.14609999999988 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;5;6;7;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.373,.201;1.483,-2.982,.012;-2.318,.788,1.817;-4.791,-.902,-1.523;.492,1.123,.207;1.168,-1.59,.128;-2.643,.698,-.489;-.539,.105,.442;1.878,.739,-.037;-.157,-1.194,.409;2.195,-.627,-.079;-1.918,.565,.679;2.855,1.726,-.229;3.539,-.971,-.327;-1.153,-2.311,.699;-4.021,1.133,-.511;4.175,1.356,-.47;4.517,.01,-.52;-4.978,-.04,-.408;2.612,2.784,-.196;3.858,-2.009,-.371;-2.147,-1.94,.964;-.814,-2.92,1.544;-1.28,-2.951,-.181;-2.203,.479,-1.379;-4.165,1.66,-1.461;-4.192,1.836,.311;4.936,2.117,-.62;5.546,-.283,-.708;-6.015,.31,-.419;-4.816,-.617,.508;-3.87,-1.213,-1.499; g16 /usr/local/g16/l1.exe "/home/sgervasoni/olaquindox_0/geom/Gau-1135442.inp" -scrdir="/home/sgervasoni/olaquindox_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 R31 R32 R33 1 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 5 6 12 19 32 8 9 10 11 12 16 25 10 12 11 13 15 14 17 20 18 21 22 23 24 19 26 27 18 28 29 30 31 1.2803 1.4319 1.2267 1.4217 0.9724 1.4678 1.4588 1.4112 1.423 1.3811 1.4452 1.0167 1.3544 1.4729 1.4029 1.402 1.5244 1.4093 1.3919 1.086 1.3986 1.0868 1.0936 1.0954 1.0955 1.5174 1.0959 1.095 1.3897 1.0866 1.0863 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 1 8 2 2 10 12 12 16 5 5 10 5 5 11 6 6 8 6 6 9 3 3 7 9 9 17 11 11 18 10 10 10 22 22 23 7 7 7 19 19 26 13 13 18 14 14 17 4 4 4 16 16 30 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 32 8 9 9 10 11 11 16 25 25 10 12 12 11 13 13 8 15 15 9 14 14 7 8 8 17 20 20 18 21 21 22 23 24 23 24 24 19 26 27 26 27 27 18 28 28 17 29 29 16 30 31 30 31 31 107.4061 121.7286 117.5016 120.769 119.7016 119.165 121.1114 122.8459 119.4971 117.6561 117.5915 117.8258 124.5774 118.4245 119.98 121.5948 122.6027 116.4703 120.9211 119.4388 123.2762 117.285 126.574 120.7533 112.6726 119.831 121.7178 118.4511 121.3279 121.3437 117.3277 113.0411 110.6059 110.5487 106.4386 106.707 109.3143 111.5711 106.4533 109.3115 110.3481 110.2942 108.7526 119.8077 120.1255 120.0668 120.1533 119.8071 120.0395 109.4217 108.0966 108.4949 110.467 111.7743 108.4927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 16 16 25 25 12 12 12 25 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 6 8 8 8 6 6 9 9 9 9 20 20 11 11 21 21 7 7 7 26 26 26 27 27 27 13 13 28 28 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 16 30 31 10 12 10 12 11 13 11 13 8 15 8 15 9 14 9 14 3 8 3 8 19 26 27 19 26 27 6 15 6 15 3 7 3 7 6 14 6 14 17 20 17 20 22 23 24 22 23 24 18 21 18 21 18 28 18 28 17 29 17 29 4 30 31 4 30 31 4 30 31 14 29 14 29 60.1496 -179.5005 -62.0378 178.9683 -0.231 -0.6897 -179.889 -177.9093 1.7927 1.7627 -178.5353 -175.4233 5.4548 2.8562 -176.2658 176.6341 -3.4508 -1.6544 178.2607 -0.103 179.8713 -179.7497 0.2246 -89.9865 149.5738 32.2717 89.6663 -30.7734 -148.0755 -1.6058 177.478 177.5342 -3.382 -90.9649 89.0592 89.897 -90.079 -0.5791 179.5008 179.724 -0.1962 -179.5944 0.3648 0.0979 -179.943 176.7665 57.5274 -63.6916 -2.3713 -121.6105 117.1706 -179.7627 -0.0737 0.1542 179.8431 0.0498 179.9681 -179.9106 0.0076 -0.0138 179.906 -179.7148 0.205 -61.5193 179.5894 58.682 56.6094 -62.2818 176.8108 176.7894 57.8982 -63.0092 -0.0908 179.9895 179.9909 0.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00240 0.00387 0.00561 0.00750 0.01010 0.01120 0.01479 0.01505 0.01648 0.01727 0.01843 0.02036 0.02078 0.02114 0.02164 0.02180 0.02205 0.02286 0.02539 0.03516 0.04317 0.04430 0.05030 0.05366 0.05609 0.06076 0.06793 0.07242 0.09459 0.11628 0.12917 0.14065 0.14234 0.14848 0.15817 0.15957 0.15990 0.16005 0.16112 0.16308 0.16988 0.20514 0.21650 0.22013 0.22385 0.22974 0.23185 0.24391 0.24933 0.25286 0.25443 0.27458 0.28535 0.29607 0.30422 0.31280 0.31698 0.33644 0.34101 0.34209 0.34243 0.34298 0.34346 0.34441 0.35162 0.35208 0.35248 0.35354 0.35648 0.37631 0.39122 0.40270 0.41201 0.42279 0.43698 0.44076 0.44632 0.45629 0.45785 0.46479 0.48109 0.51436 0.52376 0.53234 0.56713 0.65961 0.76847 0.88923 0.96228 -4.15360859e-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 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 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 2.44440 2.42447 2.33076 2.68850 1.82937 2.57489 2.64333 2.56912 2.64358 2.55217 2.76267 1.92389 2.67868 2.87543 2.65790 2.66027 2.82745 2.65655 2.60849 2.04293 2.60910 2.04363 2.04837 2.07047 2.06597 2.89184 2.06480 2.06842 2.66839 2.04967 2.04976 2.06819 2.07679 1.86125 2.14894 2.05183 2.08231 2.11234 2.08036 2.09045 2.11556 2.00903 2.10398 2.10710 2.08855 2.08655 2.09379 2.09419 2.09521 2.09902 1.99003 2.19341 2.09079 2.09438 2.09793 2.15699 2.08995 2.03590 2.08124 2.06559 2.13635 2.08138 2.06190 2.13990 1.95121 1.92431 1.88752 1.89707 1.94175 1.85993 1.95205 1.87543 1.90918 1.91392 1.91366 1.89859 2.10579 2.08706 2.09034 2.10482 2.08820 2.09016 1.96141 1.86175 1.94376 1.90330 1.90800 1.88318 1.07335 -3.12490 -1.07423 3.07597 -0.11365 -0.08167 3.01190 -3.12232 0.02184 0.03443 -3.10459 3.12801 -0.05237 -0.02128 3.08152 3.10878 -0.01890 -0.02526 3.13025 0.07569 -3.09432 2.86995 -0.30006 -1.52681 2.65505 0.59674 1.98080 -0.12052 -2.17883 0.07637 -3.02160 -3.01725 0.16796 -2.59696 0.57189 0.49718 -2.61715 0.01929 -3.13625 -3.12487 0.00277 3.13542 -0.00387 -0.00360 3.14029 -2.91752 1.25326 -0.77400 0.18282 -1.92958 2.32635 3.12721 -0.01219 -0.00040 -3.13981 0.00210 -3.13926 3.14130 -0.00006 -0.00112 3.14141 3.13819 -0.00247 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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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.44440 2.42447 2.33076 2.68850 1.82937 2.57489 2.64333 2.56912 2.64358 2.55217 2.76267 1.92389 2.67868 2.87543 2.65790 2.66027 2.82745 2.65655 2.60849 2.04293 2.60910 2.04363 2.04837 2.07047 2.06597 2.89184 2.06480 2.06842 2.66839 2.04967 2.04976 2.06819 2.07679 1.86125 2.14894 2.05183 2.08231 2.11234 2.08036 2.09045 2.11556 2.00903 2.10399 2.10710 2.08855 2.08655 2.09379 2.09419 2.09521 2.09902 1.99003 2.19341 2.09079 2.09438 2.09793 2.15699 2.08995 2.03590 2.08124 2.06559 2.13635 2.08138 2.06190 2.13990 1.95121 1.92431 1.88752 1.89707 1.94175 1.85993 1.95205 1.87543 1.90918 1.91392 1.91366 1.89859 2.10579 2.08706 2.09034 2.10482 2.08820 2.09016 1.96141 1.86175 1.94376 1.90330 1.90800 1.88318 1.07335 -3.12489 -1.07423 3.07597 -0.11365 -0.08167 3.01190 -3.12232 0.02184 0.03443 -3.10459 3.12801 -0.05237 -0.02128 3.08152 3.10878 -0.01889 -0.02526 3.13026 0.07568 -3.09432 2.86995 -0.30005 -1.52681 2.65505 0.59674 1.98080 -0.12052 -2.17883 0.07637 -3.02160 -3.01725 0.16796 -2.59697 0.57189 0.49717 -2.61716 0.01929 -3.13625 -3.12487 0.00277 3.13542 -0.00387 -0.00360 3.14030 -2.91751 1.25327 -0.77399 0.18284 -1.92957 2.32636 3.12721 -0.01219 -0.00040 -3.13981 0.00210 -3.13926 3.14130 -0.00006 -0.00112 3.14141 3.13819 -0.00247 -1.06438 -3.12492 1.10314 1.01433 -1.04621 -3.10133 3.09783 1.03729 -1.01783 0.00026 3.14092 -3.14157 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000029 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.803303e-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 1 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 5 6 12 19 32 8 9 10 11 12 16 25 10 12 11 13 15 14 17 20 18 21 22 23 24 19 26 27 18 28 29 30 31 1.2935 1.283 1.2334 1.4227 0.9681 1.3626 1.3988 1.3595 1.3989 1.3505 1.4619 1.0181 1.4175 1.5216 1.4065 1.4078 1.4962 1.4058 1.3804 1.0811 1.3807 1.0814 1.0839 1.0956 1.0933 1.5303 1.0926 1.0946 1.4121 1.0846 1.0847 1.0944 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 1 1 8 2 2 10 12 12 16 5 5 10 5 5 11 6 6 8 6 6 9 3 3 7 9 9 17 11 11 18 10 10 10 22 22 23 7 7 7 19 19 26 13 13 18 14 14 17 4 4 4 16 16 30 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 32 8 9 9 10 11 11 16 25 25 10 12 12 11 13 13 8 15 15 9 14 14 7 8 8 17 20 20 18 21 21 22 23 24 23 24 24 19 26 27 26 27 27 18 28 28 17 29 29 16 30 31 30 31 31 106.642 123.1254 117.561 119.3076 121.0284 119.1961 119.7741 121.2129 115.109 120.5494 120.7278 119.6652 119.5503 119.9651 119.9883 120.0464 120.2647 114.02 125.6734 119.7933 119.9992 120.2027 123.5862 119.7454 116.6485 119.2464 118.3497 122.4038 119.2542 118.1381 122.6075 111.7963 110.2547 108.1471 108.6943 111.2543 106.5663 111.8444 107.4542 109.3879 109.6593 109.6445 108.7811 120.6528 119.5796 119.7676 120.5971 119.6453 119.7576 112.3804 106.6702 111.369 109.051 109.3205 107.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 16 16 25 25 12 12 12 25 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 6 8 8 8 6 6 9 9 9 9 20 20 11 11 21 21 7 7 7 26 26 26 27 27 27 13 13 28 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 16 30 31 10 12 10 12 11 13 11 13 8 15 8 15 9 14 9 14 3 8 3 8 19 26 27 19 26 27 6 15 6 15 3 7 3 7 6 14 6 14 17 20 17 20 22 23 24 22 23 24 18 21 18 21 18 28 18 28 17 29 17 29 4 30 31 4 30 31 4 30 31 14 29 14 61.4984 -179.0434 -61.549 176.2401 -6.5115 -4.6792 172.5693 -178.8955 1.2516 1.9729 -177.88 179.2219 -3.0007 -1.2192 176.5582 178.1197 -1.0826 -1.4473 179.3504 4.3365 -177.2914 164.4359 -17.1919 -87.4797 152.1234 34.1909 113.4917 -6.9052 -124.8377 4.3759 -173.1249 -172.8757 9.6236 -148.7948 32.7671 28.4863 -149.9518 1.1053 -179.694 -179.0419 0.1588 179.6464 -0.2216 -0.2063 179.9256 -167.1618 71.8063 -44.347 10.475 -110.5569 133.2898 179.1761 -0.6987 -0.023 -179.8977 0.1205 -179.8661 179.983 -0.0037 -0.064 179.9896 179.8049 -0.1415 -60.9847 -179.045 63.2052 58.1169 -59.9434 -177.6932 177.4925 59.4322 -58.3176 0.0149 179.9613 -179.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 250.14609999999988 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;5;6;7;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.373,.201;1.483,-2.982,.012;-2.318,.788,1.817;-4.791,-.902,-1.523;.492,1.123,.207;1.168,-1.59,.128;-2.643,.698,-.489;-.539,.105,.442;1.878,.739,-.037;-.157,-1.194,.409;2.195,-.627,-.079;-1.918,.565,.679;2.855,1.726,-.229;3.539,-.971,-.327;-1.153,-2.311,.699;-4.021,1.133,-.511;4.175,1.356,-.47;4.517,.01,-.52;-4.978,-.04,-.408;2.612,2.784,-.196;3.858,-2.009,-.371;-2.147,-1.94,.964;-.814,-2.92,1.544;-1.28,-2.951,-.181;-2.203,.479,-1.379;-4.165,1.66,-1.461;-4.192,1.836,.311;4.936,2.117,-.62;5.546,-.283,-.708;-6.015,.31,-.419;-4.816,-.617,.508;-3.87,-1.213,-1.499; 0.000000 5.506321 0.000000 3.397024 5.649648 0.000000 6.225579 6.785698 4.486360 0.000000 1.280338 4.227426 3.255829 5.916385 0.000000 4.076629 1.431903 4.545305 6.221642 2.797067 0.000000 3.383768 5.551331 2.330528 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4.076516 3.317367 3.750087 2.736260 4.813848 2.148960 4.513655 2.633205 6.204651 5.731831 1.083948 4.536777 7.111452 6.910304 4.582676 6.670417 5.871516 0.000000 5.541517 2.758003 3.166114 6.796923 4.427288 2.775108 4.947281 3.242754 4.774773 2.138733 4.100284 3.631330 6.158546 5.088885 1.095645 5.853877 6.830139 6.374122 6.169510 6.813383 5.013068 1.771070 0.000000 5.572940 2.400045 3.857001 6.408893 4.422544 2.547338 5.051556 3.337562 4.653946 2.110181 3.889064 3.947497 6.020331 4.809232 1.093266 6.080671 6.626470 6.111098 6.134636 6.721412 4.686311 1.797039 1.754630 0.000000 1.849355 6.046415 3.131459 3.328381 2.449049 4.832536 1.018081 2.525935 3.790112 3.887841 4.806642 2.006835 4.468400 6.120421 4.759851 2.164902 5.830006 6.538972 3.205559 4.147417 6.933385 4.415498 5.485659 5.466673 0.000000 3.962602 8.019993 3.790760 2.703889 4.671683 6.878835 2.071088 4.477258 6.043060 5.737471 7.024298 3.278262 6.662906 8.369882 6.223757 1.092646 8.041636 8.805143 2.158872 6.195074 9.147015 5.556673 6.825990 7.021266 2.315945 0.000000 4.375555 7.389783 2.539000 3.384723 4.687592 6.375898 2.097081 4.077477 6.066073 5.112933 6.795096 2.608405 6.945884 8.184593 5.312032 1.094561 8.281307 8.830465 2.160109 6.695644 8.825948 4.569047 5.704521 6.232684 2.890946 1.778209 0.000000 4.733780 6.005264 8.027714 9.493911 4.562061 5.269833 7.271098 5.755058 3.390312 6.056452 3.871015 7.050407 2.135400 3.402473 7.499383 8.619115 1.084640 2.165901 9.642877 2.495280 4.317781 8.159195 7.904297 7.702040 6.521744 8.659658 9.035537 0.000000 5.984775 4.766239 8.305142 10.370957 5.271484 4.561605 8.137612 6.052176 3.872720 5.756622 3.389273 7.545181 3.402615 2.136426 6.955834 9.579297 2.165831 1.084685 10.442487 4.315459 2.500163 7.848710 7.201906 6.910169 7.615136 9.882466 9.909988 2.488921 0.000000 5.932585 8.736162 4.185634 2.028590 6.275095 7.813397 3.410413 5.616376 7.648599 6.510962 8.332411 4.210602 8.528351 9.725603 6.439178 2.152427 9.865620 10.406188 1.094439 8.247938 10.323218 5.482901 7.037915 7.103173 4.102293 2.479565 2.476986 10.609422 11.483716 0.000000 5.339798 7.173662 2.918322 2.090753 5.326732 6.368284 2.755234 4.405015 6.623605 5.044749 7.073418 3.083491 7.695964 8.457775 4.778478 2.159262 8.955736 9.294052 1.098988 7.630139 8.938277 3.781352 5.413719 5.386126 3.641449 3.062872 2.476142 9.812192 10.351916 1.773379 0.000000 4.492105 7.134456 4.049237 0.968062 4.705795 6.188683 2.579891 4.248150 5.897133 5.096227 6.554867 3.434935 6.725230 7.850016 5.306254 2.611570 7.965626 8.465951 1.936510 6.539061 8.465185 4.579520 6.227788 5.696395 2.851495 2.974353 3.602505 8.703565 9.499474 2.821328 2.326981 0.000000 0.7318139 0.2270782 0.1863366 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004846610 -0.017917738 0.002071839 -0.018317281 0.080944475 0.008979773 -0.006182792 0.001143197 -0.004670946 -0.001730654 -0.005334039 -0.007588892 -0.009496448 -0.013602389 0.001697218 0.001402207 -0.048415637 -0.004222492 0.015706187 -0.003590328 0.018486861 0.075001540 0.057609465 -0.018400236 -0.043652642 0.008457821 0.008950838 0.029767182 -0.056192011 -0.000931623 -0.013434540 -0.020596725 0.002774937 -0.017840128 0.012220204 -0.015918451 0.011013456 0.009096506 -0.002262759 0.015662055 -0.007324444 -0.002907799 0.003831688 0.002999416 -0.003755734 -0.005805953 0.010663845 0.004286191 -0.011240511 0.012931863 0.001684502 -0.009880060 -0.019581366 0.002091200 0.001894345 -0.007358735 -0.005508153 -0.006093141 -0.004628336 0.001174695 -0.008471070 0.000532582 0.001340744 0.004460515 0.004978282 -0.000640828 0.003852873 -0.000606686 -0.004169940 0.004548980 -0.001303416 0.002061468 0.001596494 0.001981428 0.006833192 -0.003694791 -0.000518847 0.002330309 0.001690935 0.000195708 -0.000512329 -0.002282318 0.000226440 0.000498021 -0.001804926 -0.001559125 0.000446860 0.000495773 -0.000698542 -0.001666251 -0.000043381 0.004651234 0.006197369 -0.006106984 0.000595899 0.001250416 0.080944475 0.017513820 4 -930.189466965 PT46899.400S Fri Dec 5 15:51:19 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 30 31 32 O O O O N N N 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 -0.493288 -0.536754 -0.520655 -0.573777 -0.158333 -0.296642 -0.519768 0.197507 0.286106 0.312775 0.341603 0.550890 -0.091663 -0.108236 -0.358270 -0.071315 -0.088218 -0.076480 0.054284 0.144417 0.136150 0.140898 0.158715 0.157503 0.311043 0.138216 0.136547 0.134093 0.134641 0.124217 0.110473 0.323320 -0.00000 -14.49508 -14.36518 -10.31234 -10.27507 -10.27149 -10.26668 -10.26541 -10.23218 -10.22303 -10.21806 -10.21773 -10.21693 -10.21668 -10.19247 -1.13347 -1.12104 -1.04999 -1.01823 -0.93921 -0.92903 -0.88306 -0.85562 -0.81151 -0.79126 -0.75281 -0.73484 -0.70346 -0.65822 -0.64359 -0.62376 -0.60962 -0.58464 -0.56811 -0.54032 -0.51865 -0.51425 -0.50407 -0.48894 -0.48233 -0.47964 -0.47244 -0.46026 -0.45634 -0.45332 -0.43505 -0.42394 -0.41820 -0.40857 -0.40305 -0.39472 -0.38857 -0.38503 -0.37667 -0.37446 -0.33351 -0.29787 -0.29009 -0.28419 -0.28093 -0.27958 -0.27223 -0.27040 -0.25566 -0.21738 -0.09737 -0.05538 -0.01145 0.00801 0.06530 0.08332 0.09344 0.10817 0.12262 0.12448 0.14011 0.14431 0.15003 0.15348 0.16200 0.16324 0.17139 0.17634 0.18729 0.18949 0.19548 0.21055 0.22008 0.22434 0.23295 0.24030 0.24828 0.26278 0.28217 0.30364 0.31044 0.32573 0.33929 0.36252 0.38055 0.38781 0.42709 0.46288 0.46960 0.48086 0.49978 0.50163 0.51975 0.52356 0.53180 0.54372 0.54985 0.55115 0.56115 0.56912 0.57439 0.57760 0.58143 0.58709 0.59330 0.60676 0.61116 0.61280 0.62007 0.62205 0.63635 0.65491 0.65583 0.68188 0.69983 0.72858 0.73780 0.74523 0.75885 0.76967 0.78573 0.78917 0.79394 0.79875 0.80840 0.82368 0.82505 0.82937 0.83359 0.84812 0.85934 0.86088 0.87730 0.88012 0.88835 0.90266 0.90697 0.93038 0.93591 0.94263 0.95451 0.95741 0.97263 0.97736 0.98750 0.99176 1.01771 1.03104 1.03586 1.04835 1.06375 1.06838 1.09509 1.10490 1.12109 1.12921 1.15364 1.16788 1.19584 1.20968 1.21768 1.22222 1.24525 1.25121 1.26799 1.30043 1.30977 1.31716 1.31965 1.33378 1.34851 1.35436 1.37742 1.38670 1.38957 1.40411 1.41002 1.42913 1.45749 1.48176 1.49575 1.51947 1.53551 1.55525 1.60417 1.61242 1.62282 1.63874 1.67601 1.68526 1.71270 1.72249 1.72885 1.73590 1.74066 1.75138 1.75720 1.77077 1.78645 1.80930 1.82425 1.83477 1.83799 1.85093 1.85573 1.85864 1.87083 1.88173 1.88344 1.89215 1.91729 1.92971 1.93969 1.94314 1.96701 1.96805 1.97718 1.97805 1.98131 1.99109 2.00176 2.01771 2.03309 2.03925 2.06452 2.07964 2.09517 2.11048 2.12659 2.13410 2.16312 2.18631 2.19386 2.22030 2.22740 2.23206 2.24746 2.25676 2.25965 2.26335 2.28723 2.29872 2.31922 2.32913 2.34260 2.36710 2.36865 2.37080 2.39402 2.39942 2.41563 2.42603 2.44181 2.44533 2.45928 2.46348 2.47611 2.49364 2.52029 2.53877 2.55074 2.55209 2.57449 2.58376 2.59582 2.60717 2.61540 2.63089 2.64454 2.66162 2.66424 2.68376 2.70617 2.71001 2.71655 2.72285 2.73426 2.74921 2.75399 2.79309 2.80110 2.83108 2.84513 2.85760 2.86886 2.89453 2.93708 2.95248 2.97107 3.00391 3.01593 3.02555 3.06055 3.09424 3.13663 3.18622 3.21012 3.23241 3.24756 3.27709 3.28728 3.29511 3.37295 3.38317 3.43567 3.44051 3.46429 3.48061 3.51601 3.53004 3.58416 3.84694 3.85932 3.86999 3.93512 4.01609 4.07116 4.10805 4.15045 4.16543 4.17871 4.22865 4.39596 4.42130 4.45744 4.47669 4.56225 4.61975 4.63817 4.70400 4.88267 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 O O O O N N N 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 -0.555114 -0.543144 -0.559239 -0.569317 -0.170747 -0.144293 -0.531373 0.226585 0.293226 0.279133 0.301340 0.584814 -0.087545 -0.089963 -0.341268 -0.064042 -0.089910 -0.087668 0.050693 0.144662 0.142013 0.142629 0.148052 0.140794 0.308514 0.129666 0.129010 0.132296 0.132719 0.118084 0.105070 0.324323 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1402 2.4532 -1.8389 5.1518 -99.5107 -115.0347 -116.3825 6.4863 -8.5306 3.7398 10.7986 -4.7254 -6.0732 6.4863 -8.5306 3.7398 183.4997 61.7285 23.2149 -8.0468 52.0576 26.2452 45.6161 12.0248 -5.3222 -10.1744 -5093.5835 -1457.0575 -589.9884 154.7820 -435.7088 259.1851 253.8085 -109.7814 253.6186 -1091.1690 -1204.2411 -325.8934 98.4568 -63.7890 80.3683 0 -930.189467 3.664E-9 1.421E-6 8.0285081,-3.5132149,-4.5152932,4.8223809,-6.3422714,2.7804619 C01 [X(C12H13N3O4)] 1.6288935 0.9651478 -0.7234853 0.000000711 0.000000264 0.000002214 -0.000001099 -0.000001971 -0.000002542 -0.000000327 -0.000000910 -0.000001046 0.000000467 0.000003831 -0.000000492 0.000000729 -0.000000028 0.000000960 -0.000000179 -0.000000632 -0.000001631 0.000000101 0.000000964 0.000000785 0.000000015 -0.000000050 -0.000000218 -0.000000170 -0.000000051 0.000000921 -0.000000728 -0.000001094 -0.000001415 -0.000000614 -0.000002092 0.000000135 -0.000000111 -0.000000329 0.000000010 0.000000576 -0.000000383 0.000002359 -0.000000218 -0.000001297 -0.000000241 -0.000001302 -0.000001251 -0.000002826 0.000000724 0.000001274 0.000000826 0.000000651 -0.000000561 0.000002246 0.000000103 -0.000001263 0.000001054 0.000000241 0.000001917 -0.000000212 0.000001051 0.000000234 0.000003198 -0.000000674 -0.000001881 -0.000001173 -0.000000962 -0.000000513 -0.000002945 -0.000001346 -0.000002296 -0.000003078 -0.000001174 -0.000000590 -0.000003652 0.000000735 0.000001240 0.000001574 0.000000859 0.000001661 0.000001953 0.000000312 0.000000125 0.000000908 0.000000899 -0.000000441 0.000003256 0.000000079 -0.000001574 0.000001072 0.000000440 0.000002450 -0.000000232 -0.000000112 0.000001783 -0.000001368 0.000000324 0.000003467 -0.000000401 250.14609999999988 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;5;6;7;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1817,1.9166,-.5857;1.8622,-2.8449,.8436;-2.5717,-.5209,1.4849;-4.7654,.326,-2.1711;.2732,.7679,-.2026;1.3559,-1.7074,.5338;-2.603,.9372,-.2647;-.5222,-.2183,.2988;1.6521,.5532,-.2982;.0179,-1.4864,.6296;2.1982,-.6858,.0825;-1.9936,.0634,.5653;2.4926,1.5782,-.7722;3.5841,-.9047,-.0054;-.7695,-2.6881,1.0474;-3.9983,1.3251,-.0646;3.8519,1.3523,-.8533;4.3992,.1086,-.4691;-4.9624,.3632,-.7626;2.0436,2.5191,-1.0584;3.9679,-1.8703,.2945;-1.8335,-2.5437,.8989;-.5896,-2.9106,2.105;-.4035,-3.5488,.4812;-1.9754,1.5256,-.8091;-4.1211,2.3304,-.4746;-4.2177,1.3524,1.0074;4.5047,2.139,-1.2157;5.4694,-.0534,-.5393;-5.9891,.7046,-.5981;-4.8637,-.6369,-.3179;-3.8622,.0093,-2.3164; 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 0 250.14609999999988 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;5;6;7;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1817,1.9166,-.5857;1.8622,-2.8449,.8436;-2.5717,-.5209,1.4849;-4.7654,.326,-2.1711;.2732,.7679,-.2026;1.3559,-1.7074,.5338;-2.603,.9372,-.2647;-.5222,-.2183,.2988;1.6521,.5532,-.2982;.0179,-1.4864,.6296;2.1982,-.6858,.0825;-1.9936,.0634,.5653;2.4926,1.5782,-.7722;3.5841,-.9047,-.0054;-.7695,-2.6881,1.0474;-3.9983,1.3251,-.0646;3.8519,1.3523,-.8533;4.3992,.1086,-.4691;-4.9624,.3632,-.7626;2.0436,2.5191,-1.0584;3.9679,-1.8703,.2945;-1.8335,-2.5437,.8989;-.5896,-2.9106,2.105;-.4035,-3.5488,.4812;-1.9754,1.5256,-.8091;-4.1211,2.3304,-.4746;-4.2177,1.3524,1.0074;4.5047,2.139,-1.2157;5.4694,-.0534,-.5393;-5.9891,.7046,-.5981;-4.8637,-.6369,-.3179;-3.8622,.0093,-2.3164; 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 R31 R32 R33 1 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 5 6 12 19 32 8 9 10 11 12 16 25 10 12 11 13 15 14 17 20 18 21 22 23 24 19 26 27 18 28 29 30 31 1.2935 1.283 1.2334 1.4227 0.9681 1.3626 1.3988 1.3595 1.3989 1.3505 1.4619 1.0181 1.4175 1.5216 1.4065 1.4078 1.4962 1.4058 1.3804 1.0811 1.3807 1.0814 1.0839 1.0956 1.0933 1.5303 1.0926 1.0946 1.4121 1.0846 1.0847 1.0944 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 1 1 8 2 2 10 12 12 16 5 5 10 5 5 11 6 6 8 6 6 9 3 3 7 9 9 17 11 11 18 10 10 10 22 22 23 7 7 7 19 19 26 13 13 18 14 14 17 4 4 4 16 16 30 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 16 16 25 25 12 12 12 25 25 25 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 6 8 8 8 6 6 9 9 9 9 20 20 11 11 21 21 7 7 7 26 26 26 27 27 27 13 13 28 28 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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-0.023 -179.8977 0.1205 -179.8661 179.983 -0.0037 -0.064 179.9896 179.8049 -0.1415 -60.9847 -179.045 63.2052 58.1169 -59.9434 -177.6932 177.4925 59.4322 -58.3176 0.0149 179.9613 -179.9985 -0.0521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00194 0.00310 0.00484 0.00578 0.00886 0.00927 0.01276 0.01344 0.01551 0.01728 0.01780 0.01963 0.02011 0.02106 0.02172 0.02491 0.02562 0.02752 0.02768 0.03634 0.04100 0.04252 0.04422 0.04991 0.05026 0.05441 0.05588 0.05890 0.08254 0.10197 0.10594 0.10664 0.11450 0.11915 0.12402 0.12501 0.12573 0.13340 0.14613 0.15919 0.16945 0.17911 0.18170 0.18841 0.19113 0.19572 0.20016 0.21142 0.21249 0.21617 0.21674 0.22202 0.23597 0.24368 0.27909 0.28289 0.29574 0.31015 0.32173 0.32274 0.33396 0.33724 0.33848 0.34072 0.34500 0.34887 0.35160 0.36092 0.36387 0.36517 0.36718 0.37334 0.37757 0.38297 0.38530 0.41641 0.43885 0.43904 0.44761 0.48389 0.48847 0.49711 0.51483 0.51800 0.52844 0.55303 0.57922 0.79059 0.86137 Angle between quadratic step and forces= 81.04 degrees. 1 2 0.00001035 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 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 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 2.44440 2.42447 2.33076 2.68850 1.82937 2.57489 2.64333 2.56912 2.64358 2.55217 2.76267 1.92389 2.67868 2.87543 2.65790 2.66027 2.82745 2.65655 2.60849 2.04293 2.60910 2.04363 2.04837 2.07047 2.06597 2.89184 2.06480 2.06842 2.66839 2.04967 2.04976 2.06819 2.07679 1.86125 2.14894 2.05183 2.08231 2.11234 2.08036 2.09045 2.11556 2.00903 2.10398 2.10710 2.08855 2.08655 2.09379 2.09419 2.09521 2.09902 1.99003 2.19341 2.09079 2.09438 2.09793 2.15699 2.08995 2.03590 2.08124 2.06559 2.13635 2.08138 2.06190 2.13990 1.95121 1.92431 1.88752 1.89707 1.94175 1.85993 1.95205 1.87543 1.90918 1.91392 1.91366 1.89859 2.10579 2.08706 2.09034 2.10482 2.08820 2.09016 1.96141 1.86175 1.94376 1.90330 1.90800 1.88318 1.07335 -3.12490 -1.07423 3.07597 -0.11365 -0.08167 3.01190 -3.12232 0.02184 0.03443 -3.10459 3.12801 -0.05237 -0.02128 3.08152 3.10878 -0.01890 -0.02526 3.13025 0.07569 -3.09432 2.86995 -0.30006 -1.52681 2.65505 0.59674 1.98080 -0.12052 -2.17883 0.07637 -3.02160 -3.01725 0.16796 -2.59696 0.57189 0.49718 -2.61715 0.01929 -3.13625 -3.12487 0.00277 3.13542 -0.00387 -0.00360 3.14029 -2.91752 1.25326 -0.77400 0.18282 -1.92958 2.32635 3.12721 -0.01219 -0.00040 -3.13981 0.00210 -3.13926 3.14130 -0.00006 -0.00112 3.14141 3.13819 -0.00247 -1.06438 -3.12492 1.10314 1.01433 -1.04621 -3.10133 3.09783 1.03729 -1.01783 0.00026 3.14092 -3.14157 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00003 0.00004 0.00003 0.00003 0.00004 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00003 0.00004 0.00003 0.00003 0.00004 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 2.44440 2.42447 2.33076 2.68850 1.82937 2.57489 2.64332 2.56912 2.64358 2.55217 2.76267 1.92389 2.67868 2.87543 2.65790 2.66027 2.82745 2.65655 2.60849 2.04293 2.60910 2.04363 2.04837 2.07047 2.06597 2.89184 2.06480 2.06842 2.66839 2.04967 2.04976 2.06819 2.07679 1.86125 2.14894 2.05183 2.08231 2.11234 2.08036 2.09045 2.11557 2.00903 2.10399 2.10710 2.08855 2.08654 2.09379 2.09419 2.09521 2.09901 1.99003 2.19341 2.09079 2.09438 2.09793 2.15699 2.08995 2.03590 2.08124 2.06559 2.13635 2.08138 2.06190 2.13990 1.95121 1.92431 1.88752 1.89707 1.94176 1.85993 1.95205 1.87543 1.90918 1.91392 1.91366 1.89859 2.10579 2.08706 2.09034 2.10482 2.08820 2.09016 1.96141 1.86175 1.94376 1.90330 1.90800 1.88318 1.07336 -3.12489 -1.07422 3.07597 -0.11365 -0.08167 3.01190 -3.12232 0.02184 0.03443 -3.10459 3.12801 -0.05238 -0.02128 3.08152 3.10878 -0.01889 -0.02526 3.13026 0.07568 -3.09432 2.86995 -0.30005 -1.52680 2.65506 0.59676 1.98081 -0.12051 -2.17882 0.07638 -3.02160 -3.01725 0.16796 -2.59697 0.57188 0.49717 -2.61716 0.01929 -3.13625 -3.12487 0.00277 3.13542 -0.00387 -0.00360 3.14030 -2.91749 1.25329 -0.77397 0.18286 -1.92955 2.32638 3.12721 -0.01219 -0.00040 -3.13981 0.00210 -3.13926 3.14130 -0.00006 -0.00112 3.14141 3.13819 -0.00247 -1.06438 -3.12492 1.10314 1.01433 -1.04621 -3.10133 3.09783 1.03729 -1.01784 0.00026 3.14092 -3.14157 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000071 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.223703e-11 6-31G(d,p) (6D, 7F) 32 32 32 1.00e+00 60 F 0.000000 5.375125 0.000000 3.992611 5.046938 0.000000 5.104277 7.941480 4.346891 0.000000 1.293523 4.083082 3.549923 5.427422 0.000000 4.092827 1.282976 4.211737 6.994400 2.800342 0.000000 2.631574 5.955734 2.277755 2.946780 2.881853 4.827551 0.000000 2.335840 3.589004 2.387216 4.939761 1.362574 2.408339 2.445956 0.000000 2.303077 3.590942 4.708864 6.689031 1.398788 2.427036 4.272540 2.383093 0.000000 3.619041 2.300540 2.893082 5.831689 2.416543 1.359518 3.680120 1.417496 2.773347 0.000000 3.589246 2.313871 4.974545 7.388760 2.429027 1.398922 5.080024 2.768749 1.406500 2.386237 0.000000 2.835892 4.837579 1.233383 3.903784 2.494834 3.788915 1.350550 1.521611 3.778409 2.540096 4.285491 0.000000 2.702016 4.751009 5.928548 7.496838 2.430396 3.713929 5.160777 3.669255 1.407752 4.181044 2.437784 4.920291 0.000000 4.741030 2.729464 6.345223 8.713084 3.714630 2.428942 6.460661 4.174338 2.437996 3.668661 1.405787 5.689724 2.818564 0.000000 4.920997 2.644216 2.852419 5.950682 3.820183 2.396455 4.269275 2.592612 4.263927 1.496224 3.707824 3.049837 5.670450 4.821061 0.000000 3.897201 7.249736 2.800652 2.454337 4.309883 6.182401 1.461944 3.820663 5.707653 4.951419 6.516294 2.451049 6.534248 7.903664 5.269494 0.000000 4.081634 4.945190 7.087925 8.777651 3.684049 4.185223 6.494986 4.788204 2.405390 4.995690 2.786418 6.151696 1.380352 2.425866 6.426144 7.889777 0.000000 4.926112 4.108861 7.266882 9.323778 4.186829 3.683114 7.054024 4.991640 2.788080 4.790283 2.404063 6.476056 2.426258 1.380676 6.069346 8.494773 1.412051 0.000000 5.029866 7.710154 3.398257 1.422695 5.280950 6.774176 2.478699 4.602188 6.633485 5.492076 7.286212 3.266045 7.553334 8.673116 5.492462 1.530293 8.870078 9.369628 0.000000 2.353328 5.694083 6.083622 7.239436 2.633130 4.568534 4.972238 3.989795 2.143787 4.795496 3.405374 4.996549 1.081073 3.899264 6.281955 6.238404 2.161815 3.421467 7.336135 0.000000 5.686286 2.384418 6.782642 9.336599 4.567030 2.627954 7.167396 4.784329 3.404025 3.982702 2.140018 6.273059 3.899532 1.081442 4.866082 8.590655 3.422833 2.164489 9.265830 4.979909 0.000000 4.982663 3.708318 2.231639 5.124066 4.076516 3.317367 3.750087 2.736260 4.813848 2.148960 4.513655 2.633205 6.204651 5.731831 1.083948 4.536777 7.111452 6.910304 4.582676 6.670417 5.871516 0.000000 5.541517 2.758003 3.166114 6.796923 4.427288 2.775108 4.947281 3.242754 4.774773 2.138733 4.100284 3.631330 6.158546 5.088885 1.095645 5.853877 6.830139 6.374122 6.169510 6.813383 5.013068 1.771070 0.000000 5.572940 2.400045 3.857001 6.408893 4.422544 2.547338 5.051556 3.337562 4.653946 2.110181 3.889064 3.947497 6.020331 4.809232 1.093266 6.080671 6.626470 6.111098 6.134636 6.721412 4.686311 1.797039 1.754630 0.000000 1.849355 6.046415 3.131459 3.328381 2.449049 4.832536 1.018081 2.525935 3.790112 3.887841 4.806642 2.006835 4.468400 6.120421 4.759851 2.164902 5.830006 6.538972 3.205559 4.147417 6.933385 4.415498 5.485659 5.466673 0.000000 3.962602 8.019993 3.790760 2.703889 4.671683 6.878835 2.071088 4.477258 6.043060 5.737471 7.024298 3.278262 6.662906 8.369882 6.223757 1.092646 8.041636 8.805143 2.158872 6.195074 9.147015 5.556673 6.825990 7.021266 2.315945 0.000000 4.375555 7.389783 2.539000 3.384723 4.687592 6.375898 2.097081 4.077477 6.066073 5.112933 6.795096 2.608405 6.945884 8.184593 5.312032 1.094561 8.281307 8.830465 2.160109 6.695644 8.825948 4.569047 5.704521 6.232684 2.890946 1.778209 0.000000 4.733780 6.005264 8.027714 9.493911 4.562061 5.269833 7.271098 5.755058 3.390312 6.056452 3.871015 7.050407 2.135400 3.402473 7.499383 8.619115 1.084640 2.165901 9.642877 2.495280 4.317781 8.159195 7.904297 7.702040 6.521744 8.659658 9.035537 0.000000 5.984775 4.766239 8.305142 10.370957 5.271484 4.561605 8.137612 6.052176 3.872720 5.756622 3.389273 7.545181 3.402615 2.136426 6.955834 9.579297 2.165831 1.084685 10.442487 4.315459 2.500163 7.848710 7.201906 6.910169 7.615136 9.882466 9.909988 2.488921 0.000000 5.932585 8.736162 4.185634 2.028590 6.275095 7.813397 3.410413 5.616376 7.648599 6.510962 8.332411 4.210602 8.528351 9.725603 6.439178 2.152427 9.865620 10.406188 1.094439 8.247938 10.323218 5.482901 7.037915 7.103173 4.102293 2.479565 2.476986 10.609422 11.483716 0.000000 5.339798 7.173662 2.918322 2.090753 5.326732 6.368284 2.755234 4.405015 6.623605 5.044749 7.073418 3.083491 7.695964 8.457775 4.778478 2.159262 8.955736 9.294052 1.098988 7.630139 8.938277 3.781352 5.413719 5.386126 3.641449 3.062872 2.476142 9.812192 10.351916 1.773379 0.000000 4.492105 7.134456 4.049237 0.968062 4.705795 6.188683 2.579891 4.248150 5.897133 5.096227 6.554867 3.434935 6.725230 7.850016 5.306254 2.611570 7.965626 8.465951 1.936510 6.539061 8.465185 4.579520 6.227788 5.696395 2.851495 2.974353 3.602505 8.703565 9.499474 2.821328 2.326981 0.000000 0.7318139 0.2270782 0.1863366 1 -930.189466965 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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=1941878660. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.96D-14 1.01D-09 XBig12= 4.44D+02 1.62D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.96D-14 1.01D-09 XBig12= 1.27D+02 1.57D+00. 96 vectors produced by pass 2 Test12= 1.96D-14 1.01D-09 XBig12= 1.05D+00 1.63D-01. 96 vectors produced by pass 3 Test12= 1.96D-14 1.01D-09 XBig12= 5.43D-03 1.06D-02. 96 vectors produced by pass 4 Test12= 1.96D-14 1.01D-09 XBig12= 1.64D-05 3.53D-04. 76 vectors produced by pass 5 Test12= 1.96D-14 1.01D-09 XBig12= 1.86D-08 9.09D-06. 24 vectors produced by pass 6 Test12= 1.96D-14 1.01D-09 XBig12= 1.73D-11 4.60D-07. 3 vectors produced by pass 7 Test12= 1.96D-14 1.01D-09 XBig12= 2.01D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.54D-15 Solved reduced A of dimension 583 with 99 vectors. Isotropic polarizability for W= 0.000000 235.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5940.100S Fri Dec 5 15:54:31 2025 -14.49509 -14.36518 -10.31234 -10.27507 -10.27149 -10.26668 -10.26541 -10.23218 -10.22303 -10.21806 -10.21773 -10.21693 -10.21668 -10.19247 -1.13347 -1.12104 -1.04999 -1.01823 -0.93921 -0.92903 -0.88306 -0.85562 -0.81151 -0.79126 -0.75281 -0.73484 -0.70346 -0.65822 -0.64359 -0.62376 -0.60962 -0.58464 -0.56811 -0.54032 -0.51865 -0.51425 -0.50407 -0.48894 -0.48233 -0.47964 -0.47244 -0.46026 -0.45634 -0.45332 -0.43505 -0.42394 -0.41820 -0.40857 -0.40305 -0.39472 -0.38857 -0.38503 -0.37667 -0.37446 -0.33351 -0.29787 -0.29009 -0.28419 -0.28093 -0.27958 -0.27223 -0.27040 -0.25566 -0.21738 -0.09737 -0.05538 -0.01145 0.00801 0.06530 0.08332 0.09344 0.10817 0.12262 0.12448 0.14011 0.14431 0.15003 0.15348 0.16200 0.16324 0.17139 0.17634 0.18729 0.18949 0.19548 0.21055 0.22008 0.22434 0.23295 0.24030 0.24828 0.26278 0.28217 0.30364 0.31044 0.32573 0.33929 0.36252 0.38055 0.38781 0.42709 0.46288 0.46960 0.48086 0.49978 0.50163 0.51975 0.52356 0.53180 0.54372 0.54985 0.55115 0.56115 0.56912 0.57439 0.57760 0.58143 0.58709 0.59330 0.60676 0.61116 0.61280 0.62007 0.62205 0.63635 0.65491 0.65583 0.68188 0.69983 0.72858 0.73780 0.74523 0.75885 0.76967 0.78573 0.78917 0.79394 0.79875 0.80840 0.82368 0.82505 0.82937 0.83359 0.84812 0.85934 0.86088 0.87730 0.88012 0.88835 0.90266 0.90697 0.93038 0.93591 0.94263 0.95451 0.95741 0.97263 0.97736 0.98750 0.99176 1.01771 1.03104 1.03586 1.04835 1.06375 1.06838 1.09509 1.10490 1.12109 1.12921 1.15364 1.16788 1.19584 1.20968 1.21768 1.22222 1.24525 1.25121 1.26799 1.30043 1.30977 1.31716 1.31965 1.33378 1.34851 1.35436 1.37742 1.38670 1.38957 1.40411 1.41002 1.42913 1.45749 1.48176 1.49575 1.51947 1.53551 1.55525 1.60417 1.61242 1.62282 1.63874 1.67601 1.68526 1.71270 1.72249 1.72885 1.73590 1.74066 1.75138 1.75720 1.77077 1.78645 1.80930 1.82425 1.83477 1.83799 1.85093 1.85573 1.85864 1.87083 1.88173 1.88343 1.89215 1.91729 1.92971 1.93969 1.94314 1.96701 1.96805 1.97718 1.97805 1.98131 1.99109 2.00176 2.01771 2.03309 2.03925 2.06452 2.07964 2.09517 2.11048 2.12659 2.13410 2.16312 2.18631 2.19386 2.22030 2.22740 2.23206 2.24746 2.25676 2.25965 2.26335 2.28723 2.29872 2.31922 2.32913 2.34260 2.36710 2.36865 2.37080 2.39402 2.39942 2.41563 2.42603 2.44181 2.44533 2.45928 2.46348 2.47611 2.49364 2.52029 2.53877 2.55074 2.55209 2.57449 2.58376 2.59582 2.60717 2.61540 2.63089 2.64454 2.66162 2.66424 2.68376 2.70617 2.71001 2.71655 2.72285 2.73426 2.74921 2.75399 2.79309 2.80110 2.83108 2.84513 2.85760 2.86886 2.89453 2.93708 2.95248 2.97107 3.00391 3.01593 3.02555 3.06055 3.09424 3.13663 3.18622 3.21012 3.23241 3.24756 3.27709 3.28728 3.29511 3.37295 3.38317 3.43567 3.44051 3.46429 3.48061 3.51601 3.53004 3.58416 3.84694 3.85932 3.86999 3.93512 4.01609 4.07116 4.10805 4.15045 4.16543 4.17871 4.22865 4.39596 4.42130 4.45744 4.47669 4.56225 4.61975 4.63817 4.70400 4.88267 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 O O O O N N N 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 -0.555112 -0.543145 -0.559239 -0.569317 -0.170745 -0.144295 -0.531374 0.226585 0.293225 0.279134 0.301339 0.584814 -0.087545 -0.089963 -0.341268 -0.064042 -0.089910 -0.087667 0.050693 0.144662 0.142013 0.142629 0.148052 0.140794 0.308514 0.129666 0.129010 0.132296 0.132719 0.118084 0.105070 0.324323 -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 C C C C C C C C C C C C -0.555112 -0.543145 -0.559239 -0.244994 -0.170745 -0.144295 -0.222860 0.226585 0.293225 0.279134 0.301339 0.584814 0.057117 0.052051 0.090207 0.194634 0.042386 0.045051 0.273847 0.00000 319.942 -11.027 256.266 -21.963 -63.020 129.975 364.075 -42.851 390.765 -18.640 -105.561 174.051 -7.7010 -3.2851 0.0002 0.0006 0.0008 4.6421 28.7953 34.3837 68.6509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6190 34.3112 68.6468 74.2331 95.9112 116.8920 139.1306 161.5165 187.0023 195.5824 231.1352 275.5073 293.3596 312.2181 349.7908 365.8573 396.5585 408.0174 434.3758 437.8877 456.0407 461.2902 508.7327 514.5716 546.6005 573.2064 625.1888 644.8572 656.8983 662.4685 709.3115 735.4351 769.5774 771.5390 788.7709 844.8869 878.2449 882.0124 888.4620 926.7494 985.9307 1015.9298 1016.3034 1039.4371 1047.3750 1057.8397 1070.0840 1112.1817 1127.7776 1130.5197 1152.2209 1183.8916 1219.3816 1220.9391 1232.3868 1264.3567 1297.5384 1308.3732 1375.0804 1384.0701 1393.4875 1395.6186 1420.2318 1422.6054 1427.2376 1445.8120 1459.0956 1471.5621 1475.5591 1491.7668 1512.8259 1539.0651 1546.2760 1570.7561 1650.7614 1655.3344 1732.1383 3023.0556 3060.8228 3069.0760 3101.1045 3114.7201 3130.3952 3209.9330 3222.1752 3227.9703 3257.8710 3261.2480 3482.5979 3791.1554 6.3707 6.0174 5.6129 7.4401 3.3349 3.1829 2.0992 2.0537 4.2947 3.1996 4.5634 5.6971 4.7563 2.9847 1.5176 4.4435 2.5261 3.7982 4.9307 7.1140 4.1003 7.2330 4.9437 6.0661 3.1958 5.1280 1.9779 2.1329 4.5385 5.6464 5.7225 5.2741 6.8538 4.2609 1.4316 2.6320 2.7199 3.5071 1.3926 3.3605 1.3183 3.1142 1.3801 1.9473 1.8861 1.5142 2.9886 3.5101 2.3803 1.9963 1.6874 2.6821 2.0840 1.2266 2.4133 3.1749 1.7890 1.3443 5.6057 3.2966 1.2596 1.3249 4.3185 1.3142 1.6202 1.5853 1.8058 1.1045 2.1904 1.4895 1.0952 5.2932 3.3469 1.8336 7.9650 6.1323 9.6792 1.0666 1.0440 1.0605 1.0978 1.0973 1.1065 1.0888 1.0942 1.0978 1.0928 1.0931 1.0798 1.0659 0.0031 0.0042 0.0156 0.0242 0.0181 0.0256 0.0239 0.0316 0.0885 0.0721 0.1436 0.2548 0.2412 0.1714 0.1094 0.3504 0.2341 0.3726 0.5481 0.8037 0.5024 0.9068 0.7538 0.9464 0.5626 0.9927 0.4555 0.5226 1.1539 1.4600 1.6963 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