Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (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 168.17469999999997 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.773,2.21,-.656;.969,-1.667,-.274;-3.522,.223,.94;2.354,.287,-.624;3.093,.618,.679;1.013,-.319,-.373;-.095,.504,-.254;4.472,1.204,.417;-1.328,-.094,-.017;-1.414,-1.477,.091;-.247,-2.212,-.044;-2.522,.724,.116;2.956,-.415,-1.216;2.251,1.189,-1.24;2.507,1.332,1.271;3.199,-.287,1.29;.029,1.58,-.325;5.097,.499,-.14;4.4,2.131,-.161;4.974,1.43,1.362;-2.349,-2.002,.25;-.261,-3.295,.026;-3.437,-.637,1.47;-4.385,.741,1.069; g16 /usr/local/g16/l1.exe "/home/sgervasoni/protionamide_0/geom/Gau-2161056.inp" -scrdir="/home/sgervasoni/protionamide_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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 6 11 12 23 24 5 6 13 14 8 15 16 7 9 17 18 19 20 10 12 11 21 22 1.6933 1.3523 1.3523 1.3892 1.0138 1.0148 1.5341 1.4928 1.098 1.0971 1.5211 1.0971 1.0971 1.3853 1.3907 1.0854 1.0945 1.0948 1.0937 1.3899 1.4534 1.3858 1.084 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 23 5 5 5 6 6 13 4 4 4 8 8 15 2 2 4 6 6 9 5 5 5 18 18 19 7 7 10 9 9 11 2 2 10 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 23 24 24 6 13 14 13 14 14 8 15 16 15 16 16 4 7 7 9 17 17 18 19 20 19 20 20 10 12 12 11 21 21 10 22 22 3 9 9 116.3239 123.7566 120.2306 115.969 112.1789 109.376 110.1649 108.8818 110.1096 105.9251 111.9342 109.964 109.9739 109.054 109.0344 106.7349 116.4985 124.0461 119.4554 117.9236 119.467 122.5943 110.9288 110.9479 110.2985 108.3175 108.1033 108.1435 119.7339 120.1282 120.1379 117.9106 123.1391 118.9323 124.0618 115.1335 120.8038 118.6988 125.0274 116.273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 23 23 24 24 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 4 15 15 15 16 16 16 2 2 4 4 6 6 17 17 7 7 12 12 7 7 10 10 9 9 21 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 6 6 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 4 7 10 22 1 9 1 9 8 15 16 8 15 16 8 15 16 2 7 2 7 2 7 18 19 20 18 19 20 18 19 20 9 17 9 17 10 12 10 12 11 21 11 21 1 3 1 3 2 22 2 22 179.8739 -0.024 -0.0074 179.6465 -177.2433 3.0728 0.2528 -179.4311 178.6238 -59.9958 57.2615 57.7048 179.0852 -63.6575 -58.335 63.0453 -179.6974 -90.0091 89.8938 31.1945 -148.9026 146.9186 -33.1785 -60.2765 60.1678 179.9769 177.8199 -61.7357 58.0734 61.626 -177.9296 -58.1205 0.0555 178.6808 -179.8396 -1.2143 -0.0554 179.9998 -178.6348 1.4204 0.0273 -178.4077 179.9721 1.5371 30.2632 -150.0755 -149.6814 29.98 0.0052 -179.63 178.5079 -1.1273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00316 0.00487 0.00510 0.00985 0.01854 0.01949 0.02055 0.02170 0.02241 0.02271 0.02334 0.02356 0.02918 0.03561 0.04168 0.04669 0.04865 0.05428 0.05572 0.05579 0.08373 0.09436 0.12211 0.12753 0.14049 0.15448 0.15780 0.15995 0.16001 0.16010 0.16075 0.16104 0.21431 0.22137 0.22327 0.22698 0.22925 0.24575 0.24800 0.25760 0.27624 0.29144 0.30395 0.33674 0.33886 0.33999 0.34007 0.34046 0.34260 0.34301 0.34401 0.35299 0.35365 0.35488 0.36016 0.37539 0.43669 0.44989 0.45306 0.45639 0.47145 0.48926 0.52577 0.53079 0.55052 -5.40606364e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.18203 2.54750 2.52779 2.52177 1.91077 1.91028 2.91341 2.85401 2.07188 2.07060 2.89240 2.07379 2.07223 2.64346 2.64280 2.04841 2.07076 2.07077 2.06866 2.64802 2.82292 2.63447 2.04944 2.05615 2.05967 2.12761 2.09224 2.05854 1.96390 1.90199 1.91207 1.89374 1.91550 1.87436 1.96624 1.90398 1.89517 1.91683 1.92004 1.85830 2.03503 2.12963 2.11826 2.08982 2.10182 2.09153 1.94010 1.94128 1.93966 1.87845 1.88116 1.88040 2.05897 2.11124 2.11296 2.06458 2.12445 2.09344 2.16351 2.03068 2.08898 2.13662 2.13451 2.01185 3.11245 -0.00451 -0.01176 3.12492 -3.02856 0.13442 0.00576 -3.11445 3.10824 -1.04155 0.97700 1.00702 3.14041 -1.12422 -1.03905 1.09434 3.11289 -1.32990 1.78723 0.77606 -2.38999 2.81932 -0.34673 -1.04590 1.04699 -3.14113 3.11115 -1.07915 1.01591 1.07124 -3.11906 -1.02399 0.01760 -3.13035 -3.09819 0.03704 -0.01434 3.13303 3.13358 -0.00225 -0.00067 -3.10151 3.13515 0.03431 0.67087 -2.49208 -2.46478 0.65546 0.01436 -3.12216 3.11595 -0.02057 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00001 3.18203 2.54750 2.52779 2.52177 1.91077 1.91028 2.91341 2.85401 2.07188 2.07060 2.89240 2.07379 2.07223 2.64345 2.64280 2.04842 2.07076 2.07077 2.06866 2.64802 2.82291 2.63446 2.04944 2.05615 2.05967 2.12760 2.09223 2.05855 1.96390 1.90199 1.91207 1.89374 1.91550 1.87436 1.96623 1.90398 1.89517 1.91683 1.92004 1.85830 2.03503 2.12963 2.11826 2.08982 2.10182 2.09153 1.94010 1.94128 1.93966 1.87846 1.88116 1.88041 2.05897 2.11124 2.11296 2.06459 2.12444 2.09344 2.16351 2.03068 2.08898 2.13662 2.13451 2.01185 3.11246 -0.00451 -0.01176 3.12493 -3.02855 0.13442 0.00576 -3.11445 3.10824 -1.04155 0.97700 1.00702 3.14041 -1.12422 -1.03905 1.09434 3.11290 -1.32990 1.78724 0.77606 -2.38998 2.81932 -0.34673 -1.04590 1.04699 -3.14114 3.11115 -1.07915 1.01591 1.07124 -3.11906 -1.02399 0.01760 -3.13035 -3.09821 0.03703 -0.01434 3.13303 3.13358 -0.00224 -0.00067 -3.10151 3.13515 0.03431 0.67086 -2.49208 -2.46478 0.65546 0.01436 -3.12217 3.11595 -0.02058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000038 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.043480e-11 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 6 11 12 23 24 5 6 13 14 8 15 16 7 9 17 18 19 20 10 12 11 21 22 1.6839 1.3481 1.3376 1.3345 1.0111 1.0109 1.5417 1.5103 1.0964 1.0957 1.5306 1.0974 1.0966 1.3989 1.3985 1.084 1.0958 1.0958 1.0947 1.4013 1.4938 1.3941 1.0845 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 12 23 5 5 5 6 6 13 4 4 4 8 8 15 2 2 4 6 6 9 5 5 5 18 18 19 7 7 10 9 9 11 2 2 10 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 23 24 24 6 13 14 13 14 14 8 15 16 15 16 16 4 7 7 9 17 17 18 19 20 19 20 20 10 12 12 11 21 21 10 22 22 3 9 9 118.0105 121.9029 119.8765 117.9458 112.523 108.9757 109.5538 108.5035 109.7503 107.3931 112.657 109.09 108.5851 109.8263 110.0101 106.4729 116.5985 122.0188 121.3673 119.7377 120.4256 119.8358 111.1593 111.227 111.1346 107.6275 107.7827 107.7392 117.9704 120.9649 121.0638 118.292 121.7219 119.945 123.96 116.3495 119.69 122.4191 122.2987 115.2704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 23 23 24 24 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 4 15 15 15 16 16 16 2 2 4 4 6 6 17 17 7 7 12 12 7 7 10 10 9 9 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 6 6 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 4 7 10 22 1 9 1 9 8 15 16 8 15 16 8 15 16 2 7 2 7 2 7 18 19 20 18 19 20 18 19 20 9 17 9 17 10 12 10 12 11 21 11 21 1 3 1 3 2 22 2 178.33 -0.2587 -0.6736 179.0448 -173.5235 7.7015 0.3299 -178.4451 178.089 -59.6764 55.978 57.6978 179.9323 -64.4133 -59.5332 62.7013 178.3557 -76.1979 102.4006 44.465 -136.9365 161.5353 -19.8662 -59.9257 59.9879 -179.9737 178.2556 -61.8308 58.2076 61.3776 -178.7087 -58.6704 1.0085 -179.3558 -177.5135 2.1222 -0.8214 179.5092 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3.800984 8.086800 2.558543 2.640475 3.903617 2.056546 6.869932 6.388910 6.113330 6.580085 4.299891 8.691105 8.339443 8.571032 2.306337 4.465522 0.000000 2.794394 6.020490 1.010878 6.972899 7.599756 5.689287 4.467599 9.000105 3.330109 3.873973 5.244674 2.036323 7.758355 6.984730 7.050839 7.784489 4.622422 9.648826 9.061145 9.552105 3.576330 5.912217 1.732714 0.000000 1.4287150 0.4041389 0.3405609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004484876 -0.005884539 0.001406740 -0.015296237 0.003163314 0.002345196 0.022975960 0.009786305 -0.018872435 0.008445462 -0.000684848 -0.004385305 0.002140040 0.001632328 0.001713339 0.010288545 -0.009060367 -0.005393235 -0.000413087 -0.002510133 0.001519152 0.003064716 0.001581204 0.001501383 -0.001349142 0.005153220 -0.000088703 0.003131431 -0.011592664 0.000672484 0.016399521 -0.001007180 -0.002038849 -0.055263071 0.006619461 0.026522057 -0.000594623 -0.000317253 0.002095392 -0.000407665 0.001188495 0.002436144 -0.001762032 -0.000930300 -0.000137858 -0.002416086 -0.000789107 -0.000874808 -0.004343712 -0.001633873 -0.000536414 0.001109759 0.000408148 -0.000657473 0.001166024 0.000394519 -0.000517629 0.001846657 0.000852952 -0.000237937 -0.000524287 0.001810505 -0.001207122 -0.001856411 -0.001488133 0.000247305 0.004232678 0.002947257 -0.001943751 0.004940686 0.000360687 -0.003567672 0.055263071 0.009134168 5 -857.924492254 PT13847.800S Wed Dec 3 10:24:37 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 S N N C C C C C C C C C H H H H H H H H H H H H -0.340142 -0.500912 -0.549986 -0.222276 -0.174534 0.256995 -0.105019 -0.321903 0.113667 -0.122258 0.080908 0.125038 0.109916 0.111665 0.103316 0.105757 0.129696 0.108265 0.108067 0.105066 0.128440 0.120452 0.311192 0.318588 -0.00000 -10.23212 -10.23186 -10.20999 -10.20582 -10.18641 -10.18401 -10.17315 -7.90608 -5.87119 -5.86623 -5.86200 -0.96911 -0.94906 -0.82622 -0.80358 -0.76071 -0.74769 -0.69022 -0.66126 -0.62454 -0.59980 -0.58089 -0.55684 -0.51684 -0.49656 -0.47319 -0.45659 -0.43947 -0.43423 -0.42383 -0.40436 -0.38927 -0.38289 -0.37645 -0.36836 -0.34088 -0.34010 -0.32973 -0.29546 -0.26660 -0.26274 -0.24520 -0.22679 -0.07377 -0.01921 -0.00087 0.07752 0.08372 0.10087 0.11504 0.13047 0.13438 0.14564 0.14854 0.15833 0.16893 0.17822 0.18249 0.19075 0.19539 0.22173 0.24467 0.25176 0.25420 0.26282 0.29030 0.30594 0.32197 0.33267 0.35880 0.38522 0.40613 0.44015 0.45382 0.46897 0.50218 0.51293 0.52522 0.53186 0.53826 0.54324 0.55404 0.56867 0.57470 0.58886 0.60925 0.61783 0.63153 0.64433 0.65618 0.65773 0.67362 0.68226 0.68434 0.69176 0.71493 0.75003 0.77226 0.78962 0.79613 0.80803 0.81447 0.82355 0.83885 0.84504 0.85231 0.86245 0.87270 0.87421 0.88538 0.89256 0.90585 0.91009 0.91775 0.93469 0.94931 0.96284 0.97314 0.98247 1.01713 1.04231 1.05043 1.07215 1.08041 1.12004 1.15945 1.20861 1.22290 1.26588 1.28282 1.30588 1.31649 1.36579 1.37934 1.39412 1.40310 1.42683 1.44973 1.46073 1.47172 1.47717 1.50467 1.55951 1.59478 1.66761 1.67329 1.67929 1.72592 1.75710 1.79523 1.80309 1.82427 1.85773 1.87142 1.88128 1.89111 1.91026 1.92427 1.94747 1.96856 2.02531 2.05215 2.05294 2.06721 2.06781 2.08672 2.09867 2.10883 2.11279 2.12161 2.15490 2.18733 2.20371 2.21479 2.22249 2.25650 2.27442 2.28319 2.29135 2.29649 2.32651 2.33392 2.36962 2.42839 2.43179 2.45955 2.46811 2.48069 2.50427 2.51721 2.53354 2.54650 2.57359 2.59255 2.60752 2.65757 2.66158 2.68169 2.68343 2.71762 2.72649 2.75238 2.76549 2.80409 2.82230 2.82852 2.88469 2.89439 2.90118 2.93453 2.97567 2.99902 3.04998 3.15966 3.18697 3.25665 3.26176 3.29072 3.33954 3.34678 3.35790 3.45461 3.47954 3.50281 3.53013 3.57258 3.74516 3.95378 3.98924 4.08733 4.14709 4.17298 4.26374 4.32165 4.39659 4.43049 4.53498 4.69596 4.74208 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 S N N C C C C C C C C C H H H H H H H H H H H H -0.351166 -0.500201 -0.524266 -0.214885 -0.172991 0.259793 -0.123391 -0.324087 0.100318 -0.132000 0.085878 0.138017 0.113754 0.108693 0.100907 0.106139 0.121308 0.108265 0.108322 0.106201 0.125983 0.119427 0.317812 0.322170 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3633 -3.0275 4.6772 5.7359 -70.6792 -83.9462 -79.1233 16.5873 -15.8545 2.2012 7.2370 -6.0300 -1.2071 16.5873 -15.8545 2.2012 3.6343 -79.6987 34.0065 27.6685 -46.8910 64.9144 10.9218 -22.4147 17.1394 -10.4783 -3062.1883 -887.5825 -285.0273 192.4926 -315.5032 179.3650 66.2814 -130.5778 70.6460 -776.0993 -563.1349 -204.9914 60.0341 -56.1997 47.2674 0 -857.9244923 4.962E-9 3.038E-6 5.3805691,-4.4831379,-0.8974313,12.332286,-11.7874413,1.6365118 C01 [X(C9H12N2S1)] -0.5363501 -1.1911094 1.8401483 -0.000001131 0.000003933 0.000009183 -0.000000850 0.000000278 -0.000004810 0.000000473 -0.000002693 0.000006082 -0.000000093 0.000002217 -0.000000146 0.000000012 -0.000001729 -0.000001990 -0.000001083 0.000002822 -0.000001484 0.000000237 -0.000000003 0.000002078 0.000000776 -0.000000834 -0.000001847 -0.000003103 0.000003388 0.000001724 0.000001561 -0.000001510 -0.000001929 0.000000169 0.000001070 -0.000006675 0.000000775 -0.000001416 0.000006514 -0.000001978 0.000004064 -0.000003654 -0.000001519 0.000003505 0.000001831 0.000001538 -0.000003682 0.000000728 0.000001206 -0.000002867 -0.000004708 -0.000000635 0.000002069 0.000005341 -0.000000497 0.000001076 -0.000003985 -0.000000226 0.000000259 0.000001481 0.000001229 -0.000003770 -0.000001957 -0.000000266 0.000000004 -0.000002943 -0.000000195 0.000000027 -0.000008508 0.000002344 -0.000004151 0.000002551 0.000001258 -0.000002054 0.000007123 168.17469999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9908,1.9771,-1.001;.9839,-1.5778,-.2109;-3.5348,.2744,.9562;2.3375,.4042,-.6117;3.1631,.5258,.6847;.9913,-.2407,-.3819;-.1802,.5213,-.3208;4.5464,1.1364,.4476;-1.402,-.105,-.0546;-1.4027,-1.4946,.1254;-.1893,-2.1741,.0286;-2.6681,.6836,.0277;2.8955,-.2031,-1.3341;2.2016,1.3973,-1.0544;2.6067,1.1345,1.4088;3.2642,-.4714,1.1294;-.1459,1.5941,-.4725;5.1331,.5279,-.2498;4.4681,2.144,.0241;5.1106,1.2106,1.3828;-2.3201,-2.0468,.2982;-.1663,-3.2555,.1464;-3.2965,-.4387,1.6323;-4.4245,.7437,1.0563; Gaussian 16 GINC-ENVY 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 0 168.17469999999997 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;2;3;1;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nS0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9908,1.9771,-1.001;.9839,-1.5778,-.2109;-3.5348,.2744,.9562;2.3375,.4042,-.6117;3.1631,.5258,.6847;.9913,-.2407,-.3819;-.1802,.5213,-.3208;4.5464,1.1364,.4476;-1.402,-.105,-.0546;-1.4027,-1.4946,.1254;-.1893,-2.1741,.0286;-2.6681,.6836,.0277;2.8955,-.2031,-1.3341;2.2016,1.3973,-1.0544;2.6067,1.1345,1.4088;3.2642,-.4714,1.1294;-.1459,1.5941,-.4725;5.1331,.5279,-.2498;4.4681,2.144,.0241;5.1106,1.2106,1.3828;-2.3201,-2.0468,.2982;-.1663,-3.2555,.1464;-3.2965,-.4387,1.6323;-4.4245,.7437,1.0563; 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 6 11 12 23 24 5 6 13 14 8 15 16 7 9 17 18 19 20 10 12 11 21 22 1.6839 1.3481 1.3376 1.3345 1.0111 1.0109 1.5417 1.5103 1.0964 1.0957 1.5306 1.0974 1.0966 1.3989 1.3985 1.084 1.0958 1.0958 1.0947 1.4013 1.4938 1.3941 1.0845 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 12 12 23 5 5 5 6 6 13 4 4 4 8 8 15 2 2 4 6 6 9 5 5 5 18 18 19 7 7 10 9 9 11 2 2 10 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 23 24 24 6 13 14 13 14 14 8 15 16 15 16 16 4 7 7 9 17 17 18 19 20 19 20 20 10 12 12 11 21 21 10 22 22 3 9 9 118.0105 121.9029 119.8765 117.9458 112.523 108.9757 109.5538 108.5035 109.7503 107.3931 112.657 109.09 108.5851 109.8263 110.0101 106.4729 116.5985 122.0188 121.3673 119.7377 120.4256 119.8358 111.1593 111.227 111.1346 107.6275 107.7827 107.7392 117.9704 120.9649 121.0638 118.292 121.7219 119.945 123.96 116.3495 119.69 122.4191 122.2987 115.2704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 6 6 23 23 24 24 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 4 15 15 15 16 16 16 2 2 4 4 6 6 17 17 7 7 12 12 7 7 10 10 9 9 21 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 6 6 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 4 7 10 22 1 9 1 9 8 15 16 8 15 16 8 15 16 2 7 2 7 2 7 18 19 20 18 19 20 18 19 20 9 17 9 17 10 12 10 12 11 21 11 21 1 3 1 3 2 22 2 22 178.33 -0.2587 -0.6736 179.0448 -173.5235 7.7015 0.3299 -178.4451 178.089 -59.6764 55.978 57.6978 179.9323 -64.4133 -59.5332 62.7013 178.3557 -76.1979 102.4006 44.465 -136.9365 161.5353 -19.8662 -59.9257 59.9879 -179.9737 178.2556 -61.8308 58.2076 61.3776 -178.7087 -58.6704 1.0085 -179.3558 -177.5135 2.1222 -0.8214 179.5092 179.5407 -0.1287 -0.0382 -177.7034 179.6308 1.9657 38.4378 -142.7856 -141.2213 37.5553 0.8227 -178.8867 178.5308 -1.1787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00239 0.00304 0.00503 0.00947 0.01561 0.01654 0.02015 0.02182 0.02407 0.02485 0.02591 0.02855 0.03444 0.03717 0.03919 0.04206 0.04338 0.04587 0.04615 0.04734 0.07025 0.07755 0.09967 0.10992 0.11378 0.11732 0.12273 0.12689 0.13140 0.13256 0.13395 0.15900 0.16508 0.17859 0.19179 0.19481 0.19988 0.20830 0.21521 0.22355 0.24388 0.27161 0.29147 0.29566 0.30874 0.32752 0.32833 0.33322 0.33449 0.33607 0.33667 0.33925 0.34465 0.34755 0.35394 0.36632 0.36883 0.42315 0.44127 0.46857 0.47227 0.47564 0.49758 0.54036 0.54874 Angle between quadratic step and forces= 51.62 degrees. 1 2 0.00001360 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 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 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 3.18203 2.54750 2.52779 2.52177 1.91077 1.91028 2.91341 2.85401 2.07188 2.07060 2.89240 2.07379 2.07223 2.64346 2.64280 2.04841 2.07076 2.07077 2.06866 2.64802 2.82292 2.63447 2.04944 2.05615 2.05967 2.12761 2.09224 2.05854 1.96390 1.90199 1.91207 1.89374 1.91550 1.87436 1.96624 1.90398 1.89517 1.91683 1.92004 1.85830 2.03503 2.12963 2.11826 2.08982 2.10182 2.09153 1.94010 1.94128 1.93966 1.87845 1.88116 1.88040 2.05897 2.11124 2.11296 2.06458 2.12445 2.09344 2.16351 2.03068 2.08898 2.13662 2.13451 2.01185 3.11245 -0.00451 -0.01176 3.12492 -3.02856 0.13442 0.00576 -3.11445 3.10824 -1.04155 0.97700 1.00702 3.14041 -1.12422 -1.03905 1.09434 3.11289 -1.32990 1.78723 0.77606 -2.38999 2.81932 -0.34673 -1.04590 1.04699 -3.14113 3.11115 -1.07915 1.01591 1.07124 -3.11906 -1.02399 0.01760 -3.13035 -3.09819 0.03704 -0.01434 3.13303 3.13358 -0.00225 -0.00067 -3.10151 3.13515 0.03431 0.67087 -2.49208 -2.46478 0.65546 0.01436 -3.12216 3.11595 -0.02057 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 -0.00000 -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 -0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 3.18203 2.54750 2.52779 2.52177 1.91077 1.91028 2.91341 2.85401 2.07188 2.07060 2.89240 2.07379 2.07223 2.64345 2.64280 2.04842 2.07076 2.07077 2.06866 2.64802 2.82291 2.63447 2.04944 2.05615 2.05967 2.12760 2.09223 2.05855 1.96390 1.90199 1.91207 1.89374 1.91550 1.87436 1.96623 1.90398 1.89517 1.91683 1.92004 1.85830 2.03502 2.12963 2.11826 2.08982 2.10182 2.09153 1.94010 1.94128 1.93966 1.87846 1.88116 1.88041 2.05897 2.11124 2.11296 2.06459 2.12444 2.09344 2.16351 2.03068 2.08898 2.13662 2.13451 2.01185 3.11246 -0.00451 -0.01176 3.12492 -3.02855 0.13442 0.00576 -3.11445 3.10824 -1.04155 0.97700 1.00702 3.14041 -1.12422 -1.03905 1.09434 3.11290 -1.32991 1.78723 0.77606 -2.38999 2.81932 -0.34673 -1.04590 1.04699 -3.14114 3.11115 -1.07915 1.01591 1.07124 -3.11906 -1.02399 0.01760 -3.13035 -3.09821 0.03703 -0.01434 3.13303 3.13358 -0.00224 -0.00067 -3.10150 3.13515 0.03431 0.67086 -2.49208 -2.46478 0.65546 0.01436 -3.12217 3.11595 -0.02058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000044 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.452426e-11 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 6 11 12 23 24 5 6 13 14 8 15 16 7 9 17 18 19 20 10 12 11 21 22 1.6839 1.3481 1.3376 1.3345 1.0111 1.0109 1.5417 1.5103 1.0964 1.0957 1.5306 1.0974 1.0966 1.3989 1.3985 1.084 1.0958 1.0958 1.0947 1.4013 1.4938 1.3941 1.0845 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 12 23 5 5 5 6 6 13 4 4 4 8 8 15 2 2 4 6 6 9 5 5 5 18 18 19 7 7 10 9 9 11 2 2 10 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 23 24 24 6 13 14 13 14 14 8 15 16 15 16 16 4 7 7 9 17 17 18 19 20 19 20 20 10 12 12 11 21 21 10 22 22 3 9 9 118.0105 121.9029 119.8765 117.9458 112.523 108.9757 109.5538 108.5035 109.7503 107.3931 112.657 109.09 108.5851 109.8263 110.0101 106.4729 116.5985 122.0188 121.3673 119.7377 120.4256 119.8358 111.1593 111.227 111.1346 107.6275 107.7827 107.7392 117.9704 120.9649 121.0638 118.292 121.7219 119.945 123.96 116.3495 119.69 122.4191 122.2987 115.2704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 23 23 24 24 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 4 15 15 15 16 16 16 2 2 4 4 6 6 17 17 7 7 12 12 7 7 10 10 9 9 21 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 6 6 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 4 7 10 22 1 9 1 9 8 15 16 8 15 16 8 15 16 2 7 2 7 2 7 18 19 20 18 19 20 18 19 20 9 17 9 17 10 12 10 12 11 21 11 21 1 3 1 3 2 22 2 178.33 -0.2587 -0.6736 179.0448 -173.5235 7.7015 0.3299 -178.4451 178.089 -59.6764 55.978 57.6978 179.9323 -64.4133 -59.5332 62.7013 178.3557 -76.1979 102.4006 44.465 -136.9365 161.5353 -19.8662 -59.9257 59.9879 -179.9737 178.2556 -61.8308 58.2076 61.3776 -178.7087 -58.6704 1.0085 -179.3558 -177.5135 2.1222 -0.8214 179.5092 179.5407 -0.1287 -0.0382 -177.7034 179.6308 1.9657 38.4378 -142.7856 -141.2213 37.5553 0.8227 -178.8867 178.5308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 5.390786 0.000000 2.650565 5.021110 0.000000 5.569222 2.433391 6.079342 0.000000 6.543536 3.158465 6.708043 1.541712 0.000000 4.599898 1.348077 4.747744 1.510275 2.538034 0.000000 3.237519 2.402866 3.597867 2.537145 3.491184 1.398856 0.000000 7.721106 4.526801 8.142943 2.556870 1.530591 3.901712 4.828030 0.000000 2.784780 2.808288 2.390456 3.814883 4.667340 2.419382 1.398511 6.097287 0.000000 3.980399 2.411687 2.892267 4.258902 5.024087 2.749755 2.399510 6.512959 1.401272 0.000000 5.112829 1.337647 4.248262 3.666371 4.354073 2.302248 2.717961 5.793237 2.399764 1.394100 0.000000 1.683858 4.302105 1.334464 5.053928 5.870130 3.796434 2.517362 7.240870 1.493825 2.520968 3.782952 0.000000 6.285920 2.608763 6.842629 1.096392 2.162920 2.129324 3.318355 2.773835 4.484992 4.719428 3.906110 5.795998 0.000000 5.224943 3.323482 6.181336 1.095714 2.169847 2.144744 2.641670 2.796865 4.030145 4.769289 4.432129 5.039191 1.766603 0.000000 6.152153 3.551490 6.217887 2.165139 1.097401 2.776138 3.336767 2.164806 4.443767 4.963328 4.546274 5.471163 3.065214 2.510030 0.000000 7.046943 2.867094 6.841981 2.158007 1.096578 2.739250 3.866868 2.166529 4.828018 4.882170 4.004681 6.143283 2.505337 3.064343 1.757623 0.000000 2.918881 3.377255 3.907359 2.757166 3.664571 2.160461 1.083974 4.803502 2.153891 3.387811 3.801571 2.727749 3.636173 2.426459 3.365539 4.296622 0.000000 8.286301 4.653099 8.755046 2.821670 2.180439 4.214595 5.313802 1.095799 6.568581 6.851916 5.975457 7.807652 2.591717 3.161825 3.082437 2.528533 5.390152 0.000000 7.530890 5.103577 8.271057 2.823182 2.181289 4.235512 4.935467 1.095805 6.286656 6.907716 6.351128 7.284064 3.134676 2.618730 2.530104 3.084048 4.673076 1.768848 0.000000 8.479571 5.229215 8.706393 3.509756 2.179291 4.710536 5.600900 1.094690 6.797857 7.164019 6.432633 7.913396 3.779766 3.799626 2.505219 2.510494 5.587448 1.769698 1.769213 0.000000 4.281246 3.375710 2.701161 5.341154 6.068944 3.832690 3.399562 7.569901 2.176660 1.084517 2.151534 2.765713 5.767618 5.842603 5.968789 5.861482 4.310070 7.904362 7.982270 8.185467 0.000000 6.055968 2.065230 4.946000 4.498580 5.066811 3.272348 3.805632 6.448948 3.390192 2.151752 1.088067 4.667948 4.569850 5.356961 5.343665 4.526128 4.888950 6.523389 7.116656 7.022856 2.474465 0.000000 3.586585 4.797628 1.011138 6.122743 6.599582 4.741477 3.800984 8.086800 2.558543 2.640475 3.903617 2.056546 6.869932 6.388910 6.113330 6.580085 4.299891 8.691105 8.339443 8.571032 2.306337 4.465522 0.000000 2.794394 6.020490 1.010878 6.972899 7.599756 5.689287 4.467599 9.000105 3.330109 3.873973 5.244674 2.036323 7.758355 6.984730 7.050839 7.784489 4.622422 9.648826 9.061145 9.552105 3.576330 5.912217 1.732714 0.000000 1.4287150 0.4041389 0.3405609 1 -857.924492254 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=498166707. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.25D-14 1.33D-09 XBig12= 1.75D+02 6.31D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.25D-14 1.33D-09 XBig12= 2.75D+01 1.35D+00. 72 vectors produced by pass 2 Test12= 1.25D-14 1.33D-09 XBig12= 3.76D-01 9.41D-02. 72 vectors produced by pass 3 Test12= 1.25D-14 1.33D-09 XBig12= 1.29D-03 4.74D-03. 72 vectors produced by pass 4 Test12= 1.25D-14 1.33D-09 XBig12= 2.07D-06 1.52D-04. 46 vectors produced by pass 5 Test12= 1.25D-14 1.33D-09 XBig12= 1.89D-09 3.81D-06. 9 vectors produced by pass 6 Test12= 1.25D-14 1.33D-09 XBig12= 1.52D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 1.25D-14 1.33D-09 XBig12= 1.24D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 418 with 75 vectors. Isotropic polarizability for W= 0.000000 166.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3028.500S Wed Dec 3 10:26:15 2025 -10.23213 -10.23186 -10.20999 -10.20581 -10.18641 -10.18401 -10.17315 -7.90608 -5.87119 -5.86623 -5.86200 -0.96911 -0.94906 -0.82622 -0.80358 -0.76071 -0.74769 -0.69022 -0.66126 -0.62454 -0.59980 -0.58089 -0.55684 -0.51684 -0.49656 -0.47319 -0.45659 -0.43947 -0.43423 -0.42383 -0.40436 -0.38927 -0.38289 -0.37645 -0.36836 -0.34088 -0.34010 -0.32973 -0.29546 -0.26660 -0.26274 -0.24520 -0.22679 -0.07377 -0.01921 -0.00087 0.07752 0.08372 0.10087 0.11504 0.13047 0.13438 0.14564 0.14854 0.15833 0.16893 0.17822 0.18249 0.19075 0.19539 0.22173 0.24467 0.25176 0.25420 0.26282 0.29030 0.30594 0.32197 0.33267 0.35880 0.38522 0.40613 0.44015 0.45382 0.46897 0.50218 0.51293 0.52522 0.53186 0.53826 0.54324 0.55404 0.56867 0.57470 0.58886 0.60925 0.61783 0.63153 0.64433 0.65618 0.65773 0.67362 0.68226 0.68434 0.69176 0.71493 0.75003 0.77226 0.78962 0.79613 0.80803 0.81447 0.82355 0.83885 0.84504 0.85231 0.86245 0.87270 0.87421 0.88538 0.89256 0.90585 0.91009 0.91775 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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 S N N C C C C C C C C C H H H H H H H H H H H H -0.351166 -0.500201 -0.524265 -0.214885 -0.172991 0.259792 -0.123391 -0.324087 0.100318 -0.132000 0.085877 0.138017 0.113754 0.108693 0.100907 0.106139 0.121308 0.108265 0.108322 0.106201 0.125983 0.119427 0.317812 0.322170 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N C C C C C C C C C -0.351166 -0.500201 0.115716 0.007562 0.034055 0.259792 -0.002083 -0.001299 0.100318 -0.006017 0.205304 0.138017 -0.00000 199.292 -13.435 186.700 -7.563 -34.526 112.766 216.281 -13.427 230.318 -13.702 -48.281 140.261 0.0006 0.0015 0.0019 0.8489 4.9459 10.1545 28.0314 47.7399 82.1322 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 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