Gaussian 16 GINC-TNT SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 4-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 (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 Geom=Checkpoint Guess=Read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;4;5;1;2;3;15;16;17;18;19;20/rA:20nO0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5329,2.1072,.0002;-3.5208,.6793,.0003;-2.7904,-1.3617,-.0015;2.3827,-.5119,.0003;-2.5906,-.1387,-.0005;-.0792,-.5021,-.0001;1.1938,.1416,.0001;-1.2285,.3607,-.0002;1.3082,1.5738,.0001;-1.0824,1.7429,-.0002;-.0415,-1.9241,.0001;.1705,2.3622,-.0001;1.1734,-2.5758,.0003;2.372,-1.8321,.0004;-1.9786,2.3488,-.0003;-.9637,-2.4834,0;.2553,3.4423,-.0001;1.2143,-3.6594,.0004;3.3357,-2.335,.0005;3.149,1.3405,.0003; g16 /usr/local/g16/l1.exe "/home/sgervasoni/other/Gau-398094.inp" -scrdir="/home/sgervasoni/other/" NProcShared=48 Mem=54Gb OldChk=mol_1.chk 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=6,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,6=8,8=3,13=1,38=6,53=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=2,14=-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** Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "mol.chk" 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 1 1 2 3 4 4 5 6 6 6 7 8 9 10 10 11 11 12 13 13 14 9 20 5 5 7 14 8 7 8 11 9 10 12 12 15 13 16 17 14 18 19 1.3358 0.9836 1.2387 1.2392 1.3567 1.3202 1.4508 1.4264 1.4371 1.4226 1.4368 1.3898 1.3842 1.3976 1.0818 1.3786 1.0786 1.0833 1.4106 1.0844 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 2 2 3 7 7 8 4 4 6 5 5 6 1 1 7 8 8 12 6 6 13 9 9 10 11 11 14 4 4 13 1 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 20 14 3 8 8 8 11 11 6 9 9 6 10 10 7 12 12 12 15 15 13 16 16 10 17 17 14 18 18 13 19 19 105.2529 118.3259 122.052 118.5325 119.4155 116.2812 115.3038 128.415 124.3834 114.2271 121.3895 122.9666 116.1705 120.8628 118.1016 121.7419 120.1565 122.3414 118.0299 119.6287 119.7272 119.7165 120.5563 118.9685 120.2323 120.7992 119.9722 120.3697 119.658 122.2874 117.0893 120.6232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 1 1 7 7 8 8 15 15 6 6 16 16 11 11 18 18 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 9 9 7 7 14 14 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 12 6 9 13 19 6 10 6 10 4 9 4 9 5 10 5 10 13 16 13 16 1 12 1 12 12 15 12 15 10 17 10 17 9 17 9 17 14 18 14 18 4 19 4 19 -0.0007 179.9988 -0.0018 179.9973 -0.0014 179.9997 179.9524 -0.0493 -0.0504 179.9479 179.998 -0.001 0.0035 -179.9954 179.997 -0.0012 -0.0094 179.9924 -0.0023 179.9978 -179.9959 0.0042 0.0024 -179.9971 -179.9985 0.002 -179.9957 0.0021 0.0026 -179.9995 179.9998 0.0009 -0.0006 -179.9995 -0.0017 179.9973 -179.9995 -0.0006 -0.0005 179.9995 179.9995 -0.0006 0.0025 -179.9986 -179.9975 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 20 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01019 0.01019 0.01628 0.01703 0.01741 0.01792 0.01932 0.02036 0.02062 0.02102 0.02153 0.02169 0.02174 0.02224 0.02243 0.02419 0.02541 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22091 0.22479 0.23362 0.24491 0.24918 0.25000 0.25000 0.25000 0.25000 0.25000 0.35153 0.35466 0.35593 0.35773 0.36169 0.37008 0.38134 0.38249 0.39843 0.40990 0.42993 0.44832 0.46085 0.47596 0.47714 0.50691 0.52492 0.58156 0.60069 0.87346 0.87567 Linear search 1 2 0.00001161 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 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 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 2.52430 1.85875 2.34075 2.34181 2.56389 2.49475 2.74171 2.69550 2.71572 2.68825 2.71509 2.62636 2.61578 2.64106 2.04438 2.60516 2.03818 2.04723 2.66558 2.04925 2.05427 1.83701 2.06518 2.13021 2.06878 2.08419 2.02949 2.01243 2.24126 2.17090 1.99364 2.11865 2.14617 2.02756 2.10945 2.06126 2.12480 2.09713 2.13526 2.06001 2.08791 2.08963 2.08945 2.10410 2.07639 2.09845 2.10834 2.09391 2.10085 2.08843 2.13432 2.04359 2.10527 -0.00001 3.14157 -0.00003 3.14155 -0.00002 3.14159 3.14076 -0.00086 -0.00088 3.14068 3.14156 -0.00002 0.00006 -3.14151 3.14154 -0.00002 -0.00016 3.14146 -0.00004 3.14155 -3.14152 0.00007 0.00004 -3.14154 -3.14157 0.00003 -3.14152 0.00004 0.00005 -3.14158 3.14159 0.00002 -0.00001 -3.14158 -0.00003 3.14154 -3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00004 -3.14157 -3.14155 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.52429 1.85874 2.34076 2.34180 2.56388 2.49475 2.74170 2.69550 2.71571 2.68824 2.71509 2.62635 2.61578 2.64106 2.04438 2.60516 2.03818 2.04723 2.66557 2.04925 2.05428 1.83698 2.06518 2.13020 2.06878 2.08420 2.02949 2.01243 2.24126 2.17089 1.99365 2.11864 2.14616 2.02756 2.10946 2.06127 2.12478 2.09713 2.13526 2.06000 2.08792 2.08964 2.08944 2.10411 2.07639 2.09844 2.10835 2.09390 2.10085 2.08843 2.13432 2.04360 2.10527 -0.00001 3.14157 -0.00003 3.14154 -0.00002 3.14159 3.14075 -0.00088 -0.00089 3.14067 3.14156 -0.00002 0.00006 -3.14151 3.14154 -0.00002 -0.00017 3.14146 -0.00004 3.14155 -3.14152 0.00007 0.00004 -3.14154 -3.14157 0.00003 -3.14152 0.00004 0.00005 -3.14158 3.14159 0.00002 -0.00001 -3.14158 -0.00003 3.14154 -3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00004 -3.14157 -3.14155 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000052 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.354582e-10 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 1 1 2 3 4 4 5 6 6 6 7 8 9 10 10 11 11 12 13 13 14 9 20 5 5 7 14 8 7 8 11 9 10 12 12 15 13 16 17 14 18 19 1.3358 0.9836 1.2387 1.2392 1.3567 1.3202 1.4508 1.4264 1.4371 1.4226 1.4368 1.3898 1.3842 1.3976 1.0818 1.3786 1.0786 1.0833 1.4106 1.0844 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 2 2 3 7 7 8 4 4 6 5 5 6 1 1 7 8 8 12 6 6 13 9 9 10 11 11 14 4 4 13 1 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 20 14 3 8 8 8 11 11 6 9 9 6 10 10 7 12 12 12 15 15 13 16 16 10 17 17 14 18 18 13 19 19 105.2529 118.3259 122.052 118.5325 119.4155 116.2812 115.3038 128.415 124.3834 114.2271 121.3895 122.9666 116.1705 120.8628 118.1016 121.7419 120.1565 122.3414 118.0299 119.6287 119.7272 119.7165 120.5563 118.9685 120.2323 120.7992 119.9722 120.3697 119.658 122.2874 117.0893 120.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 1 1 7 7 8 8 15 15 6 6 16 16 11 11 18 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 9 9 7 7 14 14 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 7 12 6 9 13 19 6 10 6 10 4 9 4 9 5 10 5 10 13 16 13 16 1 12 1 12 12 15 12 15 10 17 10 17 9 17 9 17 14 18 14 18 4 19 4 -0.0007 179.9988 -0.0018 179.9973 -0.0014 179.9997 179.9524 -0.0493 -0.0504 179.9479 179.998 -0.001 0.0035 -179.9954 179.997 -0.0012 -0.0094 179.9924 -0.0023 179.9978 -179.9959 0.0042 0.0024 -179.9971 -179.9985 0.002 -179.9957 0.0021 0.0026 -179.9995 179.9998 0.0009 -0.0006 -179.9995 -0.0017 179.9973 -179.9995 -0.0006 -0.0005 179.9995 179.9995 -0.0006 0.0025 -179.9986 -179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 6.219722 0.000000 6.353792 2.167767 0.000000 2.623387 6.022483 5.242514 0.000000 5.594105 1.238671 1.239231 4.987349 0.000000 3.691978 3.638679 2.844286 2.461946 2.537584 0.000000 2.378386 4.745071 4.258368 1.356750 3.794741 1.426398 0.000000 4.146978 2.314324 2.325239 3.715150 1.450850 1.437097 2.432105 0.000000 1.335802 4.911061 5.041405 2.346251 4.258308 2.496754 1.436765 2.811741 0.000000 3.633531 2.660239 3.543446 4.134132 2.411468 2.458856 2.782951 1.389808 2.396502 0.000000 4.783133 4.345458 2.805880 2.805557 3.112182 1.422559 2.406837 2.574773 3.749235 3.811830 0.000000 2.376117 4.056780 4.757635 3.626994 3.725390 2.875161 2.445102 2.441932 1.384211 1.397590 4.291599 0.000000 4.876252 5.712277 4.145546 2.392058 4.484051 2.422626 2.717400 3.793649 4.151715 4.872236 1.378591 5.038817 0.000000 3.942493 6.405529 5.183763 1.320163 5.243516 2.788718 2.298551 4.215599 3.568093 4.971141 2.415193 4.736948 1.410563 0.000000 4.517901 2.272787 3.798327 5.215838 2.561722 3.425653 3.864657 2.124871 3.376885 1.081839 4.691497 2.149092 5.846883 6.033794 0.000000 5.770540 4.067074 2.143601 3.883996 2.853824 2.169819 3.397807 2.856435 4.649950 4.227913 1.078560 4.976611 2.139073 3.398658 4.937624 0.000000 2.640026 4.678962 5.688156 4.490178 4.574154 3.958480 3.431515 3.420143 2.144710 2.162731 5.374584 1.083348 6.087646 5.683189 2.487153 6.049756 0.000000 5.915392 6.422196 4.617010 3.357367 5.183844 3.412013 3.801026 4.704083 5.234016 5.870162 2.141990 6.111445 1.084418 2.163204 6.803877 2.475182 7.166122 0.000000 4.514103 7.489771 6.202950 2.057087 6.320182 3.875691 3.274325 5.300789 4.403320 6.012316 3.402080 5.664150 2.175685 1.087075 7.083736 4.301961 6.547165 2.500913 0.000000 0.983607 6.702457 6.525254 2.004623 5.927176 3.717000 2.293552 4.485766 1.855579 4.250472 4.564725 3.148935 4.386327 3.266288 5.225801 5.615724 3.576472 5.361142 3.680174 0.000000 1.1018673 0.6479255 0.4080072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;4;5;1;2;3;15;16;17;18;19;20/rA:20nO0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5329,2.1072,.0002;-3.5208,.6793,.0003;-2.7904,-1.3617,-.0015;2.3827,-.5119,.0003;-2.5906,-.1387,-.0005;-.0792,-.5021,-.0001;1.1938,.1416,.0001;-1.2285,.3607,-.0002;1.3082,1.5738,.0001;-1.0824,1.7429,-.0002;-.0415,-1.9241,.0001;.1705,2.3622,-.0001;1.1734,-2.5758,.0003;2.372,-1.8321,.0004;-1.9786,2.3488,-.0003;-.9637,-2.4834,0;.2553,3.4423,-.0001;1.2143,-3.6594,.0004;3.3357,-2.335,.0005;3.149,1.3405,.0003; 0.000000 6.219722 0.000000 6.353792 2.167767 0.000000 2.623387 6.022483 5.242514 0.000000 5.594105 1.238671 1.239231 4.987349 0.000000 3.691978 3.638679 2.844286 2.461946 2.537584 0.000000 2.378386 4.745071 4.258368 1.356750 3.794741 1.426398 0.000000 4.146978 2.314324 2.325239 3.715150 1.450850 1.437097 2.432105 0.000000 1.335802 4.911061 5.041405 2.346251 4.258308 2.496754 1.436765 2.811741 0.000000 3.633531 2.660239 3.543446 4.134132 2.411468 2.458856 2.782951 1.389808 2.396502 0.000000 4.783133 4.345458 2.805880 2.805557 3.112182 1.422559 2.406837 2.574773 3.749235 3.811830 0.000000 2.376117 4.056780 4.757635 3.626994 3.725390 2.875161 2.445102 2.441932 1.384211 1.397590 4.291599 0.000000 4.876252 5.712277 4.145546 2.392058 4.484051 2.422626 2.717400 3.793649 4.151715 4.872236 1.378591 5.038817 0.000000 3.942493 6.405529 5.183763 1.320163 5.243516 2.788718 2.298551 4.215599 3.568093 4.971141 2.415193 4.736948 1.410563 0.000000 4.517901 2.272787 3.798327 5.215838 2.561722 3.425653 3.864657 2.124871 3.376885 1.081839 4.691497 2.149092 5.846883 6.033794 0.000000 5.770540 4.067074 2.143601 3.883996 2.853824 2.169819 3.397807 2.856435 4.649950 4.227913 1.078560 4.976611 2.139073 3.398658 4.937624 0.000000 2.640026 4.678962 5.688156 4.490178 4.574154 3.958480 3.431515 3.420143 2.144710 2.162731 5.374584 1.083348 6.087646 5.683189 2.487153 6.049756 0.000000 5.915392 6.422196 4.617010 3.357367 5.183844 3.412013 3.801026 4.704083 5.234016 5.870162 2.141990 6.111445 1.084418 2.163204 6.803877 2.475182 7.166122 0.000000 4.514103 7.489771 6.202950 2.057087 6.320182 3.875691 3.274325 5.300789 4.403320 6.012316 3.402080 5.664150 2.175685 1.087075 7.083736 4.301961 6.547165 2.500913 0.000000 0.983607 6.702457 6.525254 2.004623 5.927176 3.717000 2.293552 4.485766 1.855579 4.250472 4.564725 3.148935 4.386327 3.266288 5.225801 5.615724 3.576472 5.361142 3.680174 0.000000 1.1018673 0.6479255 0.4080072 2 -681.677987051 PT686.100S Wed Mar 4 11:06:45 2026 -10.28275 -10.25391 -10.24945 -10.24399 -10.23900 -10.22655 -10.21969 -10.21366 -10.21004 -1.22266 -1.09018 -1.04610 -0.96712 -0.88455 -0.82161 -0.79932 -0.77834 -0.70138 -0.66605 -0.65763 -0.60225 -0.57239 -0.55361 -0.54353 -0.53224 -0.52885 -0.50738 -0.48497 -0.46262 -0.45115 -0.44263 -0.42722 -0.42194 -0.39929 -0.39867 -0.36420 -0.35664 -0.31827 -0.31501 -0.30484 -0.29157 -0.28767 -0.27514 -0.23907 -0.09847 -0.05305 -0.03526 0.02513 0.07705 0.09622 0.10197 0.12723 0.15131 0.15839 0.17928 0.18125 0.19301 0.22472 0.22810 0.24518 0.27055 0.27875 0.29854 0.31507 0.33595 0.34626 0.39536 0.42872 0.45172 0.46701 0.48372 0.50061 0.50442 0.52004 0.53915 0.54435 0.55494 0.56305 0.57812 0.58766 0.58889 0.59442 0.60661 0.61838 0.64370 0.64712 0.65601 0.66436 0.69133 0.69140 0.70067 0.74450 0.74959 0.78058 0.79121 0.80159 0.81850 0.82789 0.83804 0.84828 0.85450 0.87878 0.90219 0.92676 0.92836 0.94309 0.95189 0.96914 0.97370 0.98976 0.99543 1.00903 1.03860 1.05870 1.08007 1.09061 1.12957 1.15125 1.19374 1.20446 1.21778 1.22043 1.27098 1.27482 1.29395 1.30860 1.31596 1.33318 1.34748 1.37196 1.39259 1.39657 1.40934 1.41868 1.43580 1.45601 1.49323 1.51527 1.56106 1.57151 1.62701 1.68236 1.68478 1.70292 1.73338 1.74540 1.76625 1.77422 1.79676 1.80382 1.82713 1.82883 1.84313 1.86923 1.87389 1.90308 1.91138 1.92660 1.95072 1.95595 1.96452 1.97486 1.97894 2.02619 2.04346 2.06465 2.12374 2.12579 2.14904 2.16228 2.20451 2.24309 2.25287 2.25741 2.29072 2.30691 2.31222 2.35413 2.36229 2.36700 2.39012 2.42086 2.44255 2.44736 2.48443 2.49546 2.50424 2.50537 2.51645 2.55162 2.55755 2.58107 2.61325 2.63518 2.64394 2.65487 2.67513 2.70220 2.72391 2.72758 2.76475 2.77530 2.79455 2.82960 2.88244 2.88674 2.90532 3.00743 3.05193 3.08660 3.13029 3.15881 3.20468 3.24984 3.27715 3.30440 3.39089 3.40304 3.45530 3.70832 3.74381 3.77918 3.97362 4.01843 4.03577 4.08347 4.11235 4.13991 4.26038 4.29674 4.34043 4.41328 4.56718 4.66447 4.91038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C H H H H H H -0.552769 -0.443078 -0.442912 -0.584079 0.366548 0.132312 0.204443 0.197851 0.368935 -0.094767 -0.065419 -0.133526 -0.118521 0.115974 0.151235 0.149953 0.131764 0.131389 0.134420 0.350247 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1837 -1.0960 0.0011 5.2983 -92.1604 -67.9665 -78.5569 -9.0821 -0.0013 -0.0063 -12.5991 11.5948 1.0044 -9.0821 -0.0013 -0.0063 89.1909 -18.1042 0.0101 7.5951 -10.8411 0.0128 -4.5744 0.2855 0.0106 0.0110 -2014.7209 -1092.8812 -72.4619 -12.0757 -0.1222 -60.7093 -0.0325 -0.1209 -0.0026 -516.0967 -313.6313 -231.8781 -0.0478 -0.0433 14.4318 0 -681.6779871 7.391E-9 2.387E-6 -9.3671548,8.6204145,0.7467403,-6.7522864,-0.0009465,-0.0046624 C01 [X(C9H6N2O3)] 2.0394397 -0.4311933 0.0004458 -0.000000693 0.000000760 -0.000000025 -0.000004260 0.000002166 0.000000188 -0.000000937 0.000002473 -0.000000089 -0.000002555 -0.000000819 -0.000000025 0.000007296 -0.000006585 0.000000001 -0.000004713 -0.000002643 0.000000002 0.000004226 0.000005143 -0.000000007 0.000002791 0.000002081 0.000000055 0.000003207 -0.000005627 0.000000003 0.000003056 -0.000000496 -0.000000045 0.000002358 0.000001575 0.000000052 -0.000004641 0.000001641 -0.000000013 0.000001985 -0.000000767 0.000000010 -0.000001171 -0.000000431 -0.000000041 -0.000001851 -0.000000860 0.000000023 -0.000000149 0.000000277 0.000000016 0.000000676 0.000000090 -0.000000021 -0.000000021 0.000000273 -0.000000002 0.000000170 -0.000000207 -0.000000047 -0.000004771 0.000001956 -0.000000036 184.10789999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;4;5;1;2;3;15;16;17;18;19;20/rA:20nO0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5329,2.1072,.0002;-3.5208,.6793,.0003;-2.7904,-1.3617,-.0015;2.3827,-.5119,.0003;-2.5906,-.1387,-.0005;-.0792,-.5021,-.0001;1.1938,.1416,.0001;-1.2285,.3607,-.0002;1.3082,1.5738,.0001;-1.0824,1.7429,-.0002;-.0415,-1.9241,.0001;.1705,2.3622,-.0001;1.1734,-2.5758,.0003;2.372,-1.8321,.0004;-1.9786,2.3488,-.0003;-.9637,-2.4834,0;.2553,3.4423,-.0001;1.2143,-3.6594,.0004;3.3357,-2.335,.0005;3.149,1.3405,.0003; Gaussian 16 GINC-TNT 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 0 184.10789999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;4;5;1;2;3;15;16;17;18;19;20/rA:20nO0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:2.5329,2.1072,.0002;-3.5208,.6793,.0003;-2.7904,-1.3617,-.0015;2.3827,-.5119,.0003;-2.5906,-.1387,-.0005;-.0792,-.5021,-.0001;1.1938,.1416,.0001;-1.2285,.3607,-.0002;1.3082,1.5738,.0001;-1.0824,1.7429,-.0002;-.0415,-1.9241,.0001;.1705,2.3622,-.0001;1.1734,-2.5758,.0003;2.372,-1.8321,.0004;-1.9786,2.3488,-.0003;-.9637,-2.4834,0;.2553,3.4423,-.0001;1.2143,-3.6594,.0004;3.3357,-2.335,.0005;3.149,1.3405,.0003; 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 1 1 2 3 4 4 5 6 6 6 7 8 9 10 10 11 11 12 13 13 14 9 20 5 5 7 14 8 7 8 11 9 10 12 12 15 13 16 17 14 18 19 1.3358 0.9836 1.2387 1.2392 1.3567 1.3202 1.4508 1.4264 1.4371 1.4226 1.4368 1.3898 1.3842 1.3976 1.0818 1.3786 1.0786 1.0833 1.4106 1.0844 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 2 2 3 7 7 8 4 4 6 5 5 6 1 1 7 8 8 12 6 6 13 9 9 10 11 11 14 4 4 13 1 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 20 14 3 8 8 8 11 11 6 9 9 6 10 10 7 12 12 12 15 15 13 16 16 10 17 17 14 18 18 13 19 19 105.2529 118.3259 122.052 118.5325 119.4155 116.2812 115.3038 128.415 124.3834 114.2271 121.3895 122.9666 116.1705 120.8628 118.1016 121.7419 120.1565 122.3414 118.0299 119.6287 119.7272 119.7165 120.5563 118.9685 120.2323 120.7992 119.9722 120.3697 119.658 122.2874 117.0893 120.6232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 14 14 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 1 1 7 7 8 8 15 15 6 6 16 16 11 11 18 18 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 9 9 7 7 14 14 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 12 6 9 13 19 6 10 6 10 4 9 4 9 5 10 5 10 13 16 13 16 1 12 1 12 12 15 12 15 10 17 10 17 9 17 9 17 14 18 14 18 4 19 4 19 -0.0007 179.9988 -0.0018 179.9973 -0.0014 179.9997 179.9524 -0.0493 -0.0504 179.9479 179.998 -0.001 0.0035 -179.9954 179.997 -0.0012 -0.0094 179.9924 -0.0023 179.9978 -179.9959 0.0042 0.0024 -179.9971 -179.9985 0.002 -179.9957 0.0021 0.0026 -179.9995 179.9998 0.0009 -0.0006 -179.9995 -0.0017 179.9973 -179.9995 -0.0006 -0.0005 179.9995 179.9995 -0.0006 0.0025 -179.9986 -179.9975 0.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00021 0.01026 0.01374 0.01627 0.01726 0.01816 0.02016 0.02156 0.02288 0.02403 0.02629 0.02702 0.02863 0.03028 0.03577 0.03794 0.10818 0.10905 0.11225 0.11797 0.11953 0.13242 0.16114 0.17263 0.18618 0.19356 0.19990 0.21151 0.22071 0.22408 0.23597 0.24288 0.27747 0.29874 0.33941 0.35839 0.36512 0.36843 0.36888 0.37478 0.38965 0.39917 0.40930 0.42875 0.45022 0.47949 0.47969 0.50981 0.52640 0.54505 0.56044 0.57026 0.68479 0.74629 Angle between quadratic step and forces= 86.84 degrees. 1 2 0.00020304 0.00000007 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.52430 1.85875 2.34075 2.34181 2.56389 2.49475 2.74171 2.69550 2.71572 2.68825 2.71509 2.62636 2.61578 2.64106 2.04438 2.60516 2.03818 2.04723 2.66558 2.04925 2.05427 1.83701 2.06518 2.13021 2.06878 2.08419 2.02949 2.01243 2.24126 2.17090 1.99364 2.11865 2.14617 2.02756 2.10945 2.06126 2.12480 2.09713 2.13526 2.06001 2.08791 2.08963 2.08945 2.10410 2.07639 2.09845 2.10834 2.09391 2.10085 2.08843 2.13432 2.04359 2.10527 -0.00001 3.14157 -0.00003 3.14155 -0.00002 3.14159 3.14076 -0.00086 -0.00088 3.14068 3.14156 -0.00002 0.00006 -3.14151 3.14154 -0.00002 -0.00016 3.14146 -0.00004 3.14155 -3.14152 0.00007 0.00004 -3.14154 -3.14157 0.00003 -3.14152 0.00004 0.00005 -3.14158 3.14159 0.00002 -0.00001 -3.14158 -0.00003 3.14154 -3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00004 -3.14157 -3.14155 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00000 -0.00062 -0.00065 -0.00066 -0.00068 -0.00003 -0.00001 0.00005 0.00006 -0.00004 -0.00002 -0.00013 -0.00010 -0.00003 -0.00003 0.00005 0.00005 0.00003 0.00004 0.00002 0.00002 0.00006 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00000 -0.00062 -0.00065 -0.00066 -0.00068 -0.00003 -0.00001 0.00005 0.00006 -0.00004 -0.00002 -0.00013 -0.00010 -0.00003 -0.00003 0.00005 0.00005 0.00003 0.00004 0.00002 0.00002 0.00006 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00002 2.52430 1.85874 2.34076 2.34180 2.56388 2.49475 2.74170 2.69551 2.71571 2.68824 2.71508 2.62636 2.61579 2.64105 2.04438 2.60516 2.03818 2.04723 2.66557 2.04925 2.05428 1.83700 2.06518 2.13020 2.06878 2.08420 2.02949 2.01243 2.24127 2.17089 1.99365 2.11864 2.14616 2.02756 2.10946 2.06127 2.12478 2.09713 2.13526 2.06000 2.08793 2.08964 2.08944 2.10411 2.07639 2.09844 2.10836 2.09391 2.10085 2.08843 2.13432 2.04360 2.10527 -0.00002 3.14156 -0.00005 3.14151 -0.00004 3.14158 3.14014 -0.00151 -0.00154 3.14000 3.14153 -0.00003 0.00011 -3.14145 3.14150 -0.00004 -0.00029 3.14136 -0.00007 3.14152 -3.14147 0.00013 0.00007 -3.14151 -3.14155 0.00006 -3.14146 0.00007 0.00008 -3.14158 3.14159 0.00003 -0.00002 -3.14158 -0.00005 3.14151 -3.14158 -0.00002 -0.00001 3.14158 3.14158 -0.00002 0.00008 -3.14155 -3.14152 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001545 0.000203 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -8.951171e-10 6-31G(d,p) (6D, 7F) 20 20 20 1.00e+00 60 F 0.000000 6.219722 0.000000 6.353792 2.167767 0.000000 2.623387 6.022483 5.242514 0.000000 5.594105 1.238671 1.239231 4.987349 0.000000 3.691978 3.638679 2.844286 2.461946 2.537584 0.000000 2.378386 4.745071 4.258368 1.356750 3.794741 1.426398 0.000000 4.146978 2.314324 2.325239 3.715150 1.450850 1.437097 2.432105 0.000000 1.335802 4.911061 5.041405 2.346251 4.258308 2.496754 1.436765 2.811741 0.000000 3.633531 2.660239 3.543446 4.134132 2.411468 2.458856 2.782951 1.389808 2.396502 0.000000 4.783133 4.345458 2.805880 2.805557 3.112182 1.422559 2.406837 2.574773 3.749235 3.811830 0.000000 2.376117 4.056780 4.757635 3.626994 3.725390 2.875161 2.445102 2.441932 1.384211 1.397590 4.291599 0.000000 4.876252 5.712277 4.145546 2.392058 4.484051 2.422626 2.717400 3.793649 4.151715 4.872236 1.378591 5.038817 0.000000 3.942493 6.405529 5.183763 1.320163 5.243516 2.788718 2.298551 4.215599 3.568093 4.971141 2.415193 4.736948 1.410563 0.000000 4.517901 2.272787 3.798327 5.215838 2.561722 3.425653 3.864657 2.124871 3.376885 1.081839 4.691497 2.149092 5.846883 6.033794 0.000000 5.770540 4.067074 2.143601 3.883996 2.853824 2.169819 3.397807 2.856435 4.649950 4.227913 1.078560 4.976611 2.139073 3.398658 4.937624 0.000000 2.640026 4.678962 5.688156 4.490178 4.574154 3.958480 3.431515 3.420143 2.144710 2.162731 5.374584 1.083348 6.087646 5.683189 2.487153 6.049756 0.000000 5.915392 6.422196 4.617010 3.357367 5.183844 3.412013 3.801026 4.704083 5.234016 5.870162 2.141990 6.111445 1.084418 2.163204 6.803877 2.475182 7.166122 0.000000 4.514103 7.489771 6.202950 2.057087 6.320182 3.875691 3.274325 5.300789 4.403320 6.012316 3.402080 5.664150 2.175685 1.087075 7.083736 4.301961 6.547165 2.500913 0.000000 0.983607 6.702457 6.525254 2.004623 5.927176 3.717000 2.293552 4.485766 1.855579 4.250472 4.564725 3.148935 4.386327 3.266288 5.225801 5.615724 3.576472 5.361142 3.680174 0.000000 1.1018673 0.6479255 0.4080072 1 -681.677987051 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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=469430881. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.49D-14 1.59D-09 XBig12= 3.58D+02 1.49D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.49D-14 1.59D-09 XBig12= 8.52D+01 2.99D+00. 60 vectors produced by pass 2 Test12= 1.49D-14 1.59D-09 XBig12= 5.26D-01 9.77D-02. 60 vectors produced by pass 3 Test12= 1.49D-14 1.59D-09 XBig12= 2.98D-03 7.97D-03. 60 vectors produced by pass 4 Test12= 1.49D-14 1.59D-09 XBig12= 7.37D-06 2.82D-04. 56 vectors produced by pass 5 Test12= 1.49D-14 1.59D-09 XBig12= 8.08D-09 1.21D-05. 22 vectors produced by pass 6 Test12= 1.49D-14 1.59D-09 XBig12= 7.66D-12 3.36D-07. 2 vectors produced by pass 7 Test12= 1.49D-14 1.59D-09 XBig12= 8.04D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-15 Solved reduced A of dimension 380 with 63 vectors. Isotropic polarizability for W= 0.000000 169.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9855.800S Wed Mar 4 11:10:12 2026 -10.28275 -10.25391 -10.24945 -10.24399 -10.23900 -10.22655 -10.21969 -10.21366 -10.21004 -1.22266 -1.09018 -1.04610 -0.96712 -0.88455 -0.82161 -0.79932 -0.77834 -0.70138 -0.66605 -0.65763 -0.60225 -0.57239 -0.55361 -0.54353 -0.53224 -0.52885 -0.50738 -0.48497 -0.46262 -0.45115 -0.44263 -0.42722 -0.42194 -0.39929 -0.39867 -0.36420 -0.35664 -0.31827 -0.31501 -0.30484 -0.29157 -0.28767 -0.27514 -0.23907 -0.09847 -0.05305 -0.03526 0.02513 0.07705 0.09622 0.10197 0.12723 0.15131 0.15839 0.17928 0.18125 0.19301 0.22472 0.22810 0.24518 0.27055 0.27875 0.29854 0.31507 0.33595 0.34626 0.39536 0.42872 0.45172 0.46701 0.48372 0.50061 0.50442 0.52004 0.53915 0.54435 0.55494 0.56305 0.57812 0.58766 0.58889 0.59442 0.60661 0.61838 0.64370 0.64712 0.65601 0.66436 0.69133 0.69140 0.70067 0.74450 0.74959 0.78058 0.79121 0.80159 0.81850 0.82789 0.83804 0.84828 0.85450 0.87878 0.90219 0.92676 0.92836 0.94309 0.95189 0.96914 0.97370 0.98976 0.99543 1.00903 1.03860 1.05870 1.08007 1.09061 1.12957 1.15125 1.19374 1.20446 1.21778 1.22043 1.27098 1.27482 1.29395 1.30860 1.31596 1.33318 1.34748 1.37196 1.39259 1.39657 1.40934 1.41868 1.43580 1.45601 1.49323 1.51527 1.56106 1.57151 1.62701 1.68236 1.68478 1.70292 1.73338 1.74540 1.76625 1.77422 1.79676 1.80382 1.82713 1.82883 1.84313 1.86923 1.87389 1.90308 1.91138 1.92660 1.95072 1.95595 1.96452 1.97486 1.97894 2.02619 2.04346 2.06465 2.12374 2.12579 2.14904 2.16228 2.20451 2.24309 2.25287 2.25741 2.29072 2.30691 2.31222 2.35413 2.36229 2.36700 2.39012 2.42086 2.44255 2.44736 2.48443 2.49546 2.50424 2.50537 2.51645 2.55162 2.55755 2.58107 2.61325 2.63518 2.64394 2.65487 2.67513 2.70220 2.72391 2.72758 2.76475 2.77530 2.79455 2.82960 2.88244 2.88674 2.90532 3.00743 3.05193 3.08660 3.13029 3.15881 3.20468 3.24984 3.27715 3.30440 3.39089 3.40304 3.45530 3.70832 3.74382 3.77918 3.97362 4.01843 4.03577 4.08347 4.11235 4.13991 4.26038 4.29674 4.34043 4.41328 4.56718 4.66447 4.91038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C H H H H H H -0.552769 -0.443077 -0.442912 -0.584079 0.366548 0.132312 0.204444 0.197851 0.368935 -0.094766 -0.065419 -0.133526 -0.118521 0.115974 0.151235 0.149953 0.131764 0.131389 0.134420 0.350247 -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 O O O N N C C C C C C C C C -0.202522 -0.443077 -0.442912 -0.584079 0.366548 0.132312 0.204444 0.197851 0.368935 0.056468 0.084534 -0.001761 0.012867 0.250394 0.00000 238.099 -8.064 220.852 0.021 0.008 48.503 317.529 0.167 298.620 0.023 0.028 63.984 -13.5306 -4.4401 -0.0008 -0.0004 0.0006 6.1945 7.9275 90.7282 146.2734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8898 90.7279 146.2727 191.8515 240.5759 289.6869 327.7858 351.3975 412.1946 425.7876 475.6216 501.4169 571.7499 589.0015 607.5581 653.1917 658.4112 697.9906 738.4149 747.7487 788.0676 812.1807 824.3972 850.4166 856.9910 977.4334 989.3948 1015.1463 1018.9645 1073.0563 1105.6221 1165.4857 1181.2623 1212.0237 1242.0466 1294.6920 1315.9062 1350.5726 1391.3874 1416.4304 1436.0412 1467.2917 1504.6022 1549.6662 1573.9974 1616.9031 1641.9940 1673.5637 3186.9523 3221.0110 3229.9556 3253.2161 3288.5254 3532.8089 13.5000 6.0729 5.4229 4.6644 8.8622 5.3340 6.2486 11.1749 9.4114 3.9902 3.3931 7.7877 7.1114 4.6378 5.1578 3.2526 8.3122 1.1280 6.9144 7.3579 6.5840 6.9502 1.3865 7.7938 1.4912 1.3726 1.3415 5.9131 1.3281 3.0137 2.0563 1.5961 1.5406 1.9429 1.9192 2.3023 3.6952 4.7525 3.4436 2.5550 2.9798 2.6804 3.3305 4.3978 9.4454 7.1648 5.7926 6.0184 1.0905 1.0938 1.0917 1.0922 1.0922 1.0639 0.0013 0.0295 0.0684 0.1012 0.3022 0.2637 0.3956 0.8130 0.9421 0.4262 0.4522 1.1536 1.3697 0.9480 1.1217 0.8176 2.1231 0.3238 2.2213 2.4239 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