Gaussian 16 GINC-ENVY SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 19-May-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (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 296.21779999999984 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.509,-2.152,-.034;2.382,-2.787,.947;1.475,-2.683,-1.391;-1.171,.172,1.88;-3.036,1.685,.49;-.087,-2.12,.612;-1.419,-1.646,-1.268;2.95,3.612,-.278;-2.893,.259,-1.326;1.932,-.46,-.106;-1.059,-1.274,-.026;2.553,.151,.984;1.65,.282,-1.253;-1.557,-.172,.629;2.89,1.503,.927;1.988,1.634,-1.31;2.608,2.244,-.22;-2.483,.567,-.079;-2.329,-.845,-1.853;-1.92,-.371,2.971;-3.983,2.4,-.295;2.775,-.405,1.891;1.167,-.172,-2.114;3.372,1.968,1.784;1.762,2.201,-2.209;-2.64,-1.116,-2.855;3.399,4.055,.512;2.744,4.15,-1.109;-1.426,-.078,3.901;-1.953,-1.463,2.919;-2.936,.035,2.97;-4.328,3.256,.293;-4.854,1.777,-.525;-3.524,2.784,-1.212; g16 /usr/local/g16/l1.exe "/home/sgervasoni/temp/sulfadoxine_-1/geom/Gau-247236.inp" -scrdir="/home/sgervasoni/temp/sulfadoxine_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 19 20 20 20 21 21 21 2 3 6 10 14 20 18 21 11 11 19 17 27 28 18 19 12 13 14 15 22 16 23 18 17 24 17 25 26 29 30 31 32 33 34 1.4587 1.4576 1.7221 1.7456 1.3536 1.4304 1.3709 1.4228 1.4379 1.3456 1.3461 1.4113 1.0109 1.0112 1.3483 1.3471 1.3954 1.3949 1.3753 1.3945 1.0868 1.3948 1.0866 1.3802 1.3944 1.0877 1.3945 1.0866 1.0836 1.0931 1.0937 1.0941 1.0943 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 6 14 18 1 11 17 17 27 18 1 1 12 6 6 7 10 10 15 10 10 16 4 4 11 12 12 17 13 13 17 8 8 15 5 5 9 7 7 9 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 11 19 27 28 28 19 12 13 13 7 14 14 15 22 22 16 23 23 11 18 18 17 24 24 17 25 25 15 16 16 9 14 14 9 26 26 29 30 31 30 31 31 32 33 34 33 34 34 118.7827 108.088 107.7389 109.5355 108.6855 102.8294 117.3286 116.6995 118.0982 114.6771 120.0191 120.0097 119.971 114.9428 120.0044 120.0363 119.9592 115.3249 120.3248 124.3503 120.0093 121.2537 118.7345 120.0161 121.2766 118.7072 122.7193 121.9606 115.3201 119.9981 119.2992 120.7027 119.9881 119.2882 120.7236 119.995 119.9759 120.0291 116.5821 119.6287 123.7892 126.9204 116.5565 116.523 108.091 111.0106 110.1619 108.7667 108.7224 110.0247 107.8474 111.0583 111.056 107.8819 107.9278 110.9132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 10 2 2 3 3 6 6 20 20 14 14 14 21 21 18 18 18 1 1 19 19 11 11 27 27 28 28 19 19 18 18 1 1 13 13 1 1 12 12 6 6 7 7 10 10 22 22 10 10 23 23 4 4 11 11 12 12 24 24 13 13 25 25 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 10 10 10 10 14 14 20 20 20 18 18 21 21 21 11 11 11 11 19 19 17 17 17 17 18 18 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 11 11 11 12 13 12 13 12 13 11 18 29 30 31 9 14 32 33 34 7 14 6 14 9 26 15 16 15 16 5 14 7 26 15 22 15 22 16 23 16 23 4 18 4 18 17 24 17 24 17 25 17 25 5 9 5 9 8 16 8 16 8 15 8 15 165.7865 -63.4188 52.0139 -24.0103 155.9681 -153.9394 26.039 90.017 -90.0046 -90.0407 90.014 174.615 55.4044 -66.7214 0.0245 179.9793 179.989 61.9783 -61.9459 67.5187 -112.4959 -179.9849 0.0304 0.0345 179.9339 -0.0293 179.9651 -179.8829 0.1114 -179.9978 0.0495 -0.0724 -179.9719 -179.948 -0.5317 0.0736 179.4899 179.9905 0.0297 -0.0311 -179.9919 0.019 179.9677 -179.997 -0.0483 -0.085 179.884 -179.5159 0.4531 0.0 -179.9419 179.9618 0.0199 0.0029 179.9543 -179.9462 0.0052 -179.9518 0.0539 0.0797 -179.9147 179.9943 -0.0114 -0.0647 179.9297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 34 1.00e+00 60 F Berny optimization. local minimum Step number 46 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00372 0.00586 0.00695 0.00894 0.01199 0.01421 0.01493 0.01843 0.01982 0.02027 0.02122 0.02158 0.02163 0.02166 0.02174 0.02222 0.02252 0.02356 0.02372 0.02419 0.03165 0.03550 0.04320 0.05042 0.09985 0.10082 0.10502 0.10614 0.11928 0.12676 0.14891 0.15647 0.15674 0.15785 0.15929 0.15953 0.15987 0.16016 0.16033 0.16055 0.16061 0.16138 0.16290 0.17740 0.21455 0.21968 0.22383 0.22918 0.23027 0.23909 0.24538 0.24670 0.24965 0.25122 0.25143 0.25740 0.28318 0.29797 0.29991 0.31799 0.32754 0.34151 0.34246 0.34334 0.34387 0.34483 0.34681 0.35082 0.35103 0.35210 0.35454 0.35582 0.36643 0.41185 0.41444 0.42281 0.42409 0.44989 0.45656 0.45801 0.46258 0.46644 0.46701 0.46842 0.48322 0.50128 0.52268 0.53309 0.54070 0.54481 0.55735 0.61866 0.68526 0.82288 0.91352 -6.07769097e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.80812 2.81156 3.06780 3.39640 2.60349 2.70837 2.55839 2.70793 2.56309 2.58560 2.50625 2.62282 1.91118 1.91117 2.53684 2.52687 2.64474 2.64088 2.69087 2.62628 2.05003 2.62769 2.04647 2.63479 2.66439 2.05352 2.66320 2.05366 2.06091 2.06430 2.06785 2.07281 2.06074 2.06610 2.06621 2.00671 1.83372 1.83749 2.00017 1.86534 1.91324 1.99265 2.04659 2.12801 2.04945 2.01978 2.01873 1.95483 2.00363 2.08327 2.11345 2.08645 2.15784 2.05446 2.07077 2.10146 2.08986 2.09178 2.09919 2.08365 2.10034 2.13111 2.09609 2.05531 2.10462 2.09269 2.08584 2.10738 2.09214 2.08367 2.10714 2.10752 2.06725 2.08518 2.05152 2.14646 2.24065 2.02489 2.01765 1.85989 1.93485 1.93673 1.91156 1.90574 1.91412 1.83801 1.94277 1.94264 1.92103 1.92062 1.89842 3.11064 -0.95304 1.14388 -0.60576 2.54184 -2.74735 0.40026 1.35854 -1.77704 -1.37785 1.80445 -3.13516 1.06920 -1.06230 0.00462 3.13933 3.13575 1.05440 -1.06664 -0.05493 3.10301 -3.12590 -0.00080 -0.00662 3.13603 -0.43297 2.76372 -2.76928 0.42740 -3.13936 0.00951 0.00240 -3.14025 -3.13437 0.02077 0.00131 -3.12674 3.13951 0.00009 0.00395 -3.13548 0.03554 3.13733 -3.09054 0.01125 -0.00337 -3.13633 3.12466 -0.00829 -0.00717 3.13382 3.13223 -0.00996 -0.04799 3.08646 3.13257 -0.01617 -3.08753 0.00022 0.04546 3.13321 3.09278 0.00504 -0.04822 -3.13596 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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2.70793 2.56309 2.58560 2.50625 2.62282 1.91118 1.91117 2.53684 2.52687 2.64474 2.64088 2.69087 2.62628 2.05003 2.62769 2.04647 2.63479 2.66439 2.05351 2.66320 2.05366 2.06091 2.06430 2.06785 2.07281 2.06074 2.06610 2.06621 2.00671 1.83372 1.83749 2.00017 1.86534 1.91324 1.99265 2.04659 2.12801 2.04945 2.01978 2.01873 1.95483 2.00362 2.08327 2.11345 2.08645 2.15784 2.05446 2.07077 2.10146 2.08986 2.09178 2.09919 2.08365 2.10034 2.13111 2.09609 2.05531 2.10462 2.09269 2.08584 2.10738 2.09214 2.08367 2.10714 2.10752 2.06725 2.08518 2.05152 2.14646 2.24065 2.02489 2.01765 1.85989 1.93485 1.93673 1.91156 1.90574 1.91412 1.83801 1.94277 1.94264 1.92103 1.92062 1.89842 3.11065 -0.95304 1.14389 -0.60575 2.54186 -2.74734 0.40027 1.35855 -1.77703 -1.37785 1.80445 -3.13516 1.06920 -1.06230 0.00462 3.13933 3.13575 1.05440 -1.06664 -0.05494 3.10301 -3.12590 -0.00080 -0.00662 3.13603 -0.43297 2.76372 -2.76928 0.42740 -3.13936 0.00951 0.00240 -3.14025 -3.13437 0.02077 0.00131 -3.12674 3.13951 0.00009 0.00395 -3.13548 0.03554 3.13733 -3.09054 0.01125 -0.00337 -3.13633 3.12466 -0.00829 -0.00717 3.13383 3.13223 -0.00996 -0.04799 3.08646 3.13257 -0.01617 -3.08753 0.00022 0.04546 3.13321 3.09278 0.00504 -0.04822 -3.13596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000066 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.310347e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 19 20 20 20 21 21 21 2 3 6 10 14 20 18 21 11 11 19 17 27 28 18 19 12 13 14 15 22 16 23 18 17 24 17 25 26 29 30 31 32 33 34 1.486 1.4878 1.6234 1.7973 1.3777 1.4332 1.3538 1.433 1.3563 1.3682 1.3263 1.3879 1.0114 1.0113 1.3424 1.3372 1.3995 1.3975 1.4239 1.3898 1.0848 1.3905 1.0829 1.3943 1.4099 1.0867 1.4093 1.0868 1.0906 1.0924 1.0943 1.0969 1.0905 1.0933 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 6 14 18 1 11 17 17 27 18 1 1 12 6 6 7 10 10 15 10 10 16 4 4 11 12 12 17 13 13 17 8 8 15 5 5 9 7 7 9 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 11 19 27 28 28 19 12 13 13 7 14 14 15 22 22 16 23 23 11 18 18 17 24 24 17 25 25 15 16 16 9 14 14 9 26 26 29 30 31 30 31 31 32 33 34 33 34 34 114.9762 105.0643 105.2807 114.6011 106.8762 109.6203 114.1706 117.2611 121.9261 117.4248 115.7246 115.665 112.0035 114.7993 119.3625 121.0918 119.5449 123.6351 117.7119 118.6465 120.405 119.7401 119.8504 120.2747 119.3845 120.3407 122.1034 120.0968 117.7605 120.5856 119.9025 119.5101 120.7437 119.8709 119.3854 120.7301 120.7519 118.445 119.4718 117.5436 122.9834 128.3797 116.0177 115.6026 106.5636 110.8585 110.9666 109.5242 109.191 109.6712 105.3101 111.3127 111.305 110.0667 110.0436 108.7714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 6 6 20 20 14 14 14 21 21 18 18 18 1 1 19 19 11 11 27 27 28 28 19 19 18 18 1 1 13 13 1 1 12 12 6 6 7 7 10 10 22 22 10 10 23 23 4 4 11 11 12 12 24 24 13 13 25 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 10 10 10 10 14 14 20 20 20 18 18 21 21 21 11 11 11 11 19 19 17 17 17 17 18 18 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 11 11 11 12 13 12 13 12 13 11 18 29 30 31 9 14 32 33 34 7 14 6 14 9 26 15 16 15 16 5 14 7 26 15 22 15 22 16 23 16 23 4 18 4 18 17 24 17 24 17 25 17 25 5 9 5 9 8 16 8 16 8 15 8 178.2267 -54.6052 65.5396 -34.7077 145.6368 -157.4116 22.933 77.8385 -101.8169 -78.9452 103.3873 -179.6316 61.2605 -60.8655 0.2645 179.8702 179.6652 60.4128 -61.1143 -3.1474 177.7895 -179.1007 -0.0459 -0.3795 179.6812 -24.8073 158.3492 -158.6683 24.4881 -179.8722 0.5447 0.1374 -179.9231 -179.5859 1.1899 0.0749 -179.1493 179.8809 0.0052 0.2261 -179.6496 2.0363 179.7559 -177.0748 0.6448 -0.1933 -179.6985 179.03 -0.4752 -0.411 179.5549 179.4635 -0.5705 -2.7497 176.841 179.483 -0.9263 -176.9024 0.0126 2.6048 179.5197 177.2033 0.2891 -2.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.21779999999984 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.509,-2.152,-.034;2.382,-2.787,.947;1.475,-2.683,-1.391;-1.171,.172,1.88;-3.036,1.685,.49;-.087,-2.12,.612;-1.419,-1.646,-1.268;2.95,3.612,-.278;-2.893,.259,-1.326;1.932,-.46,-.106;-1.059,-1.274,-.026;2.553,.151,.984;1.65,.282,-1.253;-1.557,-.172,.629;2.89,1.503,.927;1.988,1.634,-1.31;2.608,2.244,-.22;-2.483,.567,-.079;-2.329,-.845,-1.853;-1.92,-.371,2.971;-3.983,2.4,-.295;2.775,-.405,1.891;1.167,-.172,-2.114;3.372,1.968,1.784;1.762,2.201,-2.209;-2.64,-1.116,-2.855;3.399,4.055,.512;2.744,4.15,-1.109;-1.426,-.078,3.901;-1.953,-1.463,2.919;-2.936,.035,2.97;-4.328,3.256,.293;-4.854,1.777,-.525;-3.524,2.784,-1.212; 0.000000 1.458669 0.000000 1.457589 2.509922 0.000000 4.030728 4.716988 5.084465 0.000000 5.971111 7.040054 6.554899 2.774796 0.000000 1.722079 2.579356 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7.274478 7.553351 7.993719 3.810463 4.866960 1.094257 5.653169 5.644117 6.242442 7.885203 8.339214 5.882585 9.649501 9.796949 1.785965 0.000000 5.354711 5.852726 5.722427 2.093392 3.199941 3.911779 4.621121 10.355902 4.337791 6.675641 3.591037 7.305048 7.388405 2.662063 8.483380 8.558448 9.072823 3.211057 4.841084 1.096885 4.406592 7.066024 7.202632 9.108128 9.232436 5.851955 10.661566 10.703847 1.784431 1.791265 0.000000 8.228082 9.194737 8.619412 4.560933 2.016883 6.746435 5.907931 11.074708 3.739493 8.738476 5.632119 9.257851 8.954239 4.366879 9.935830 9.658029 10.139014 3.250633 5.070263 5.173218 1.090494 9.337751 8.775726 10.498654 10.025739 5.700417 11.264073 11.098118 5.602047 6.081141 4.656733 0.000000 7.548242 8.693230 7.663534 4.664041 2.094676 6.245470 4.939992 10.517978 2.656237 8.075756 4.991892 8.826931 8.089466 4.008979 9.523433 8.847459 9.547710 2.698179 3.924283 5.188863 1.093331 9.064584 7.726535 10.237310 9.093619 4.382676 10.858463 10.457384 5.910040 5.861271 4.565809 1.789615 0.000000 7.569079 8.695595 7.947048 4.640079 2.094628 6.249877 4.950723 9.654866 2.662069 7.761864 5.000217 8.290031 7.778059 4.010923 8.795778 8.319194 8.821314 2.702941 3.932790 5.580619 1.093391 8.541206 7.617262 9.392397 8.583787 4.390299 9.868338 9.580814 6.201820 6.316766 5.265517 1.789411 1.777708 0.000000 0.4651816 0.1731877 0.1467909 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 16 8 8 8 8 7 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 -0.097720936 0.017501558 0.025646455 0.015420151 -0.015180738 0.014333004 0.018207403 -0.013500931 -0.031883357 0.011964214 0.011203938 0.013786923 0.011225359 -0.010909531 0.005484296 0.019894177 0.017457515 -0.000334407 -0.027804535 0.021339967 -0.022328502 -0.006001545 -0.024470054 0.000926187 0.010384273 -0.010551730 0.001808817 0.013076295 0.005804555 -0.004923005 0.069772791 -0.064274920 0.005861600 0.003621375 0.009997081 0.004160269 0.000436620 0.009391649 -0.005353824 -0.015056947 0.005906315 0.010437361 0.000023256 -0.013222329 0.010077878 -0.006995015 -0.010970964 -0.006969499 0.010845120 0.044908383 -0.002914750 -0.031490116 0.024222303 -0.016215840 0.007297819 -0.000619994 0.012228285 -0.003248080 -0.001222979 -0.003297483 -0.006568571 0.006746488 -0.002854028 -0.000447806 -0.001862938 -0.003220389 0.001639731 -0.002046570 0.002733300 -0.000364823 0.000906320 -0.001664229 0.000793953 0.001142573 0.000982610 -0.002204505 -0.000278842 -0.003352549 -0.002298302 -0.000200422 -0.005422240 0.002096186 -0.000994346 0.005666585 0.001927980 0.001487794 -0.002676078 -0.000258582 -0.001074598 -0.000658810 -0.002273369 -0.001111395 0.000595382 0.004241240 -0.002748607 0.003970191 0.002428060 0.000456980 -0.003537559 -0.002562872 -0.003231533 -0.001092596 0.097720936 0.017612999 3 -1383.28071171 PT54078S 2026-05-19T12:10:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N 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 1.080218 -0.596915 -0.600807 -0.551958 -0.525726 -0.777286 -0.489614 -0.694469 -0.544709 -0.169660 0.362317 -0.107014 -0.108771 0.283892 -0.138601 -0.138723 0.306452 0.537351 0.205424 -0.081661 -0.067022 0.112554 0.114151 0.100847 0.100479 0.101196 0.286640 0.286746 0.124525 0.114453 0.111074 0.121451 0.121416 0.121752 -1.00000 -14.34097 -14.31562 -14.31006 -14.29315 -10.27184 -10.24995 -10.24041 -10.23413 -10.23037 -10.22381 -10.22173 -10.19684 -10.19513 -10.19299 -10.18586 -10.18504 -8.10196 -6.06683 -6.06594 -6.06568 -1.07233 -1.06849 -1.03557 -0.96219 -0.95494 -0.91937 -0.89359 -0.84257 -0.83650 -0.76695 -0.74647 -0.73763 -0.70727 -0.68429 -0.64631 -0.62050 -0.61427 -0.60673 -0.56466 -0.53644 -0.52785 -0.51379 -0.50795 -0.49674 -0.48373 -0.47040 -0.45692 -0.44450 -0.44426 -0.43903 -0.43510 -0.42704 -0.41873 -0.41529 -0.40882 -0.40304 -0.39351 -0.38241 -0.34942 -0.34701 -0.34511 -0.34147 -0.32667 -0.31747 -0.30623 -0.29983 -0.28976 -0.28193 -0.27729 -0.26827 -0.25441 -0.24488 -0.23955 -0.23291 -0.21096 -0.19228 -0.00451 -0.00263 0.00329 0.01287 0.08526 0.10101 0.10843 0.12438 0.12660 0.13166 0.13287 0.14139 0.14476 0.15154 0.15612 0.15711 0.16819 0.17489 0.17747 0.18073 0.18264 0.18661 0.19672 0.20887 0.21343 0.24078 0.25087 0.26190 0.28550 0.30668 0.31989 0.32696 0.33578 0.34151 0.35862 0.36169 0.37988 0.39678 0.40264 0.42034 0.44048 0.46090 0.49575 0.51083 0.52025 0.52337 0.53164 0.54045 0.54377 0.54870 0.55508 0.55666 0.56160 0.56997 0.58648 0.59081 0.59145 0.59508 0.59713 0.60548 0.60905 0.62551 0.62746 0.63568 0.64293 0.65353 0.66039 0.66991 0.68757 0.69687 0.70943 0.71416 0.73434 0.73734 0.76137 0.77846 0.78381 0.79624 0.80233 0.80533 0.81847 0.82441 0.82786 0.83529 0.84490 0.85173 0.85305 0.86018 0.86867 0.87434 0.87603 0.88217 0.88873 0.89234 0.89426 0.90395 0.91635 0.91961 0.94748 0.95182 0.96026 0.97345 0.97752 0.98781 0.99950 1.00360 1.02011 1.02435 1.02994 1.03303 1.05741 1.07009 1.07891 1.08040 1.10070 1.11713 1.12856 1.14620 1.15084 1.16893 1.17350 1.18109 1.19521 1.23194 1.24298 1.24833 1.26322 1.27329 1.27832 1.30400 1.31526 1.32401 1.33588 1.34380 1.35010 1.37492 1.39247 1.40379 1.41105 1.41614 1.42174 1.43103 1.44339 1.45147 1.46713 1.47755 1.49684 1.50835 1.52364 1.55615 1.59058 1.61030 1.63708 1.65038 1.68495 1.71983 1.74884 1.75722 1.76429 1.76768 1.79194 1.79632 1.80381 1.81587 1.82011 1.83801 1.84402 1.85137 1.85702 1.86822 1.87174 1.88194 1.89595 1.90974 1.91267 1.92953 1.93270 1.94263 1.94413 1.95801 1.96825 1.96960 1.97628 1.98561 1.99309 2.00426 2.01890 2.02711 2.03135 2.03598 2.04711 2.05616 2.06260 2.07746 2.08106 2.08304 2.09122 2.11399 2.12189 2.13802 2.14913 2.16036 2.17741 2.19860 2.20393 2.23339 2.24838 2.27054 2.27907 2.31459 2.33132 2.34167 2.34408 2.35234 2.36695 2.40750 2.40925 2.42738 2.43104 2.44323 2.46285 2.47424 2.48125 2.48851 2.49625 2.50101 2.50820 2.52351 2.53980 2.55404 2.56835 2.57617 2.58336 2.59280 2.60625 2.61349 2.62067 2.63289 2.65550 2.66124 2.68716 2.70193 2.71872 2.72753 2.74058 2.74599 2.75974 2.76608 2.77248 2.78111 2.80202 2.81050 2.84889 2.86172 2.86612 2.87384 2.88283 2.91784 2.99399 2.99831 3.01149 3.03368 3.06869 3.10019 3.19182 3.19555 3.20267 3.21012 3.25644 3.27346 3.28639 3.29981 3.30619 3.36407 3.41786 3.42494 3.44278 3.45677 3.50926 3.55270 3.58412 3.78593 3.82917 3.97155 3.99841 4.05216 4.08958 4.09876 4.13316 4.16381 4.17493 4.20423 4.23594 4.28013 4.35226 4.43508 4.44027 4.44383 4.45757 4.50428 4.59631 4.80532 4.90970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N 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 1.109603 -0.626300 -0.628114 -0.557008 -0.522897 -0.683967 -0.525549 -0.671006 -0.554976 -0.187986 0.436983 -0.108133 -0.085874 0.216933 -0.129461 -0.133513 0.271237 0.536132 0.206024 -0.080755 -0.071812 0.112384 0.110821 0.099662 0.098421 0.094950 0.282980 0.282935 0.116252 0.118029 0.104297 0.124193 0.122702 0.122815 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2995 10.6413 -4.6619 11.6901 -130.0747 -132.6826 -135.7364 28.9213 -5.8476 -2.0998 2.7565 0.1486 -2.9051 28.9213 -5.8476 -2.0998 -79.6542 54.8012 -106.3657 19.1359 70.5271 -32.9731 14.4110 3.3039 -43.8340 7.4946 -6375.6975 -1590.3357 -1400.2626 -18.7188 484.4877 181.2121 267.0020 371.1828 280.2227 -1083.8828 -1346.6327 -507.5070 74.5861 35.6140 87.2862 0 -1383.2807117 6.082E-9 3.038E-6 2.0493905,0.1104977,-2.1598883,21.5023054,-4.3475818,-1.5611819 C01 [X(C12H13N4O4S1)] -0.5380826 4.445438 -1.4452727 0.000000653 0.000000763 0.000001183 0.000002028 0.000002377 0.000001008 -0.000000304 -0.000000764 0.000002473 0.000002499 0.000002678 0.000003231 0.000000717 0.000000422 0.000003602 0.000001284 0.000001435 0.000001852 -0.000001045 -0.000001408 0.000001457 -0.000001952 -0.000001331 -0.000008327 -0.000001241 -0.000001921 0.000002387 -0.000000060 0.000000109 -0.000001663 0.000000543 0.000000237 0.000001973 0.000000841 0.000001545 -0.000003478 -0.000001539 -0.000001648 -0.000002240 0.000000985 0.000000938 0.000002698 0.000000161 0.000000919 -0.000005714 -0.000002099 -0.000002023 -0.000004412 -0.000001179 -0.000000752 -0.000006085 0.000000120 -0.000000145 0.000002847 -0.000001723 -0.000002324 0.000001790 0.000003008 0.000003107 0.000005294 -0.000000222 -0.000000750 0.000003774 0.000001919 0.000002777 -0.000003143 -0.000002219 -0.000002638 -0.000000854 0.000000843 0.000001939 -0.000007044 -0.000003272 -0.000003481 -0.000004749 -0.000002861 -0.000003754 0.000001289 -0.000001282 -0.000000424 -0.000009535 -0.000002878 -0.000002515 -0.000008578 0.000004145 0.000004506 0.000005429 0.000002861 0.000002878 0.000005401 0.000002562 0.000002354 0.000006642 0.000000457 0.000000008 0.000004375 -0.000000979 -0.000001865 0.000004956 -0.000000771 -0.000001249 0.000002160 296.21779999999984 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2741,-1.5129,.5714;2.0269,-2.0625,1.7287;1.1082,-2.4498,-.5724;-2.476,-.1093,2.4163;-4.3769,1.0729,.8856;-.1171,-.9583,1.1979;-.8935,-.0874,-.9012;4.6181,3.0804,-1.3559;-3.0524,.9484,-1.0258;2.2605,-.1331,-.0232;-1.0549,-.3465,.4325;2.9718,.6479,.8949;2.3227,.1758,-1.3847;-2.263,.0622,1.066;3.7345,1.7251,.4598;3.0893,1.2488,-1.8258;3.8072,2.0454,-.9114;-3.2256,.6959,.2813;-1.884,.5341,-1.527;-2.8499,-1.4424,2.7867;-5.3608,1.7262,.0741;2.9369,.4025,1.951;1.7667,-.4267,-2.0922;4.2875,2.3231,1.1792;3.1388,1.4787,-2.8868;-1.7289,.7339,-2.5879;4.822,3.8011,-.6763;4.3783,3.4679,-2.2588;-2.9925,-1.4362,3.8698;-2.0616,-2.155,2.5257;-3.7886,-1.736,2.3012;-6.195,1.9345,.7448;-5.6904,1.0827,-.746;-4.9744,2.6595,-.3444; 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 0 0 0 0 0 0 0 0 0 0 296.21779999999984 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;2;3;4;5;1;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2741,-1.5129,.5714;2.0269,-2.0625,1.7287;1.1082,-2.4498,-.5724;-2.476,-.1093,2.4163;-4.3769,1.0729,.8856;-.1171,-.9583,1.1979;-.8935,-.0874,-.9012;4.6181,3.0804,-1.3559;-3.0524,.9484,-1.0258;2.2605,-.1331,-.0232;-1.0549,-.3465,.4325;2.9718,.6479,.8949;2.3227,.1758,-1.3847;-2.263,.0622,1.066;3.7345,1.7251,.4598;3.0893,1.2488,-1.8258;3.8072,2.0454,-.9114;-3.2256,.6959,.2813;-1.884,.5341,-1.527;-2.8499,-1.4424,2.7867;-5.3608,1.7262,.0741;2.9369,.4025,1.951;1.7667,-.4267,-2.0922;4.2875,2.3231,1.1792;3.1388,1.4787,-2.8868;-1.7289,.7339,-2.5879;4.822,3.8011,-.6763;4.3783,3.4679,-2.2588;-2.9925,-1.4362,3.8698;-2.0616,-2.155,2.5257;-3.7886,-1.736,2.3012;-6.195,1.9345,.7448;-5.6904,1.0827,-.746;-4.9744,2.6595,-.3444; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 19 20 20 20 21 21 21 2 3 6 10 14 20 18 21 11 11 19 17 27 28 18 19 12 13 14 15 22 16 23 18 17 24 17 25 26 29 30 31 32 33 34 1.486 1.4878 1.6234 1.7973 1.3777 1.4332 1.3538 1.433 1.3563 1.3682 1.3263 1.3879 1.0114 1.0113 1.3424 1.3372 1.3995 1.3975 1.4239 1.3898 1.0848 1.3905 1.0829 1.3943 1.4099 1.0867 1.4093 1.0868 1.0906 1.0924 1.0943 1.0969 1.0905 1.0933 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 6 14 18 1 11 17 17 27 18 1 1 12 6 6 7 10 10 15 10 10 16 4 4 11 12 12 17 13 13 17 8 8 15 5 5 9 7 7 9 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 11 19 27 28 28 19 12 13 13 7 14 14 15 22 22 16 23 23 11 18 18 17 24 24 17 25 25 15 16 16 9 14 14 9 26 26 29 30 31 30 31 31 32 33 34 33 34 34 114.9762 105.0643 105.2807 114.6011 106.8762 109.6203 114.1706 117.2611 121.9261 117.4248 115.7246 115.665 112.0035 114.7993 119.3625 121.0918 119.5449 123.6351 117.7119 118.6465 120.405 119.7401 119.8504 120.2747 119.3845 120.3407 122.1034 120.0968 117.7605 120.5856 119.9025 119.5101 120.7437 119.8709 119.3854 120.7301 120.7519 118.445 119.4718 117.5436 122.9834 128.3797 116.0177 115.6026 106.5636 110.8585 110.9666 109.5242 109.191 109.6712 105.3101 111.3127 111.305 110.0667 110.0436 108.7714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 10 2 2 3 3 6 6 20 20 14 14 14 21 21 18 18 18 1 1 19 19 11 11 27 27 28 28 19 19 18 18 1 1 13 13 1 1 12 12 6 6 7 7 10 10 22 22 10 10 23 23 4 4 11 11 12 12 24 24 13 13 25 25 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 10 10 10 10 14 14 20 20 20 18 18 21 21 21 11 11 11 11 19 19 17 17 17 17 18 18 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 11 11 11 12 13 12 13 12 13 11 18 29 30 31 9 14 32 33 34 7 14 6 14 9 26 15 16 15 16 5 14 7 26 15 22 15 22 16 23 16 23 4 18 4 18 17 24 17 24 17 25 17 25 5 9 5 9 8 16 8 16 8 15 8 15 178.2267 -54.6052 65.5396 -34.7077 145.6368 -157.4116 22.933 77.8385 -101.8169 -78.9452 103.3873 -179.6316 61.2605 -60.8655 0.2645 179.8702 179.6652 60.4128 -61.1143 -3.1474 177.7895 -179.1007 -0.0459 -0.3795 179.6812 -24.8073 158.3492 -158.6683 24.4881 -179.8722 0.5447 0.1374 -179.9231 -179.5859 1.1899 0.0749 -179.1493 179.8809 0.0052 0.2261 -179.6496 2.0363 179.7559 -177.0748 0.6448 -0.1933 -179.6985 179.03 -0.4752 -0.411 179.5549 179.4635 -0.5705 -2.7497 176.841 179.483 -0.9263 -176.9024 0.0126 2.6048 179.5197 177.2033 0.2891 -2.7627 -179.677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00267 0.00361 0.00425 0.00582 0.00644 0.00671 0.01051 0.01171 0.01381 0.01409 0.01631 0.01732 0.01911 0.01928 0.02013 0.02150 0.02229 0.02746 0.02794 0.02832 0.02904 0.03525 0.04180 0.04824 0.05800 0.08364 0.08669 0.08748 0.08867 0.11055 0.11303 0.11756 0.12541 0.12567 0.12805 0.12978 0.13144 0.13841 0.13971 0.14897 0.16339 0.17283 0.17394 0.17957 0.18107 0.18224 0.18383 0.18483 0.18806 0.19446 0.19642 0.19952 0.21316 0.21606 0.21671 0.22001 0.22851 0.23107 0.24229 0.26030 0.29034 0.31335 0.31997 0.32549 0.33168 0.33381 0.33849 0.34007 0.34259 0.34628 0.34803 0.35677 0.35686 0.35863 0.36393 0.36473 0.36938 0.37323 0.37848 0.41003 0.41718 0.42580 0.44565 0.45227 0.46007 0.46748 0.47110 0.47800 0.48405 0.49858 0.51240 0.52269 0.53960 0.54056 0.55482 0.57611 Angle between quadratic step and forces= 78.02 degrees. 1 2 0.00000440 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.80812 2.81156 3.06780 3.39640 2.60349 2.70837 2.55839 2.70793 2.56309 2.58560 2.50625 2.62282 1.91118 1.91117 2.53684 2.52687 2.64474 2.64088 2.69087 2.62628 2.05003 2.62769 2.04647 2.63479 2.66439 2.05352 2.66320 2.05366 2.06091 2.06430 2.06785 2.07281 2.06074 2.06610 2.06621 2.00671 1.83372 1.83749 2.00017 1.86534 1.91324 1.99265 2.04659 2.12801 2.04945 2.01978 2.01873 1.95483 2.00363 2.08327 2.11345 2.08645 2.15784 2.05446 2.07077 2.10146 2.08986 2.09178 2.09919 2.08365 2.10034 2.13111 2.09609 2.05531 2.10462 2.09269 2.08584 2.10738 2.09214 2.08367 2.10714 2.10752 2.06725 2.08518 2.05152 2.14646 2.24065 2.02489 2.01765 1.85989 1.93485 1.93673 1.91156 1.90574 1.91412 1.83801 1.94277 1.94264 1.92103 1.92062 1.89842 3.11064 -0.95304 1.14388 -0.60576 2.54184 -2.74735 0.40026 1.35854 -1.77704 -1.37785 1.80445 -3.13516 1.06920 -1.06230 0.00462 3.13933 3.13575 1.05440 -1.06664 -0.05493 3.10301 -3.12590 -0.00080 -0.00662 3.13603 -0.43297 2.76372 -2.76928 0.42740 -3.13936 0.00951 0.00240 -3.14025 -3.13437 0.02077 0.00131 -3.12674 3.13951 0.00009 0.00395 -3.13548 0.03554 3.13733 -3.09054 0.01125 -0.00337 -3.13633 3.12466 -0.00829 -0.00717 3.13382 3.13223 -0.00996 -0.04799 3.08646 3.13257 -0.01617 -3.08753 0.00022 0.04546 3.13321 3.09278 0.00504 -0.04822 -3.13596 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.80812 2.81156 3.06780 3.39640 2.60349 2.70837 2.55839 2.70793 2.56309 2.58560 2.50625 2.62282 1.91118 1.91117 2.53684 2.52687 2.64474 2.64088 2.69087 2.62628 2.05003 2.62769 2.04647 2.63479 2.66439 2.05352 2.66320 2.05366 2.06091 2.06430 2.06785 2.07281 2.06074 2.06610 2.06621 2.00671 1.83372 1.83749 2.00017 1.86534 1.91324 1.99265 2.04659 2.12801 2.04945 2.01978 2.01873 1.95483 2.00363 2.08327 2.11345 2.08645 2.15784 2.05446 2.07077 2.10146 2.08986 2.09178 2.09919 2.08365 2.10034 2.13111 2.09609 2.05531 2.10462 2.09269 2.08584 2.10738 2.09214 2.08367 2.10714 2.10752 2.06725 2.08518 2.05152 2.14646 2.24065 2.02489 2.01765 1.85989 1.93485 1.93673 1.91156 1.90574 1.91412 1.83801 1.94277 1.94264 1.92103 1.92062 1.89842 3.11064 -0.95304 1.14388 -0.60576 2.54185 -2.74735 0.40026 1.35854 -1.77704 -1.37785 1.80445 -3.13516 1.06920 -1.06230 0.00462 3.13933 3.13575 1.05440 -1.06664 -0.05493 3.10301 -3.12590 -0.00080 -0.00662 3.13603 -0.43297 2.76372 -2.76928 0.42740 -3.13936 0.00951 0.00240 -3.14025 -3.13437 0.02077 0.00131 -3.12674 3.13951 0.00009 0.00395 -3.13548 0.03554 3.13733 -3.09054 0.01125 -0.00337 -3.13633 3.12466 -0.00829 -0.00717 3.13382 3.13223 -0.00996 -0.04799 3.08646 3.13257 -0.01617 -3.08753 0.00022 0.04546 3.13321 3.09278 0.00504 -0.04822 -3.13596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.375874e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 19 20 20 20 21 21 21 2 3 6 10 14 20 18 21 11 11 19 17 27 28 18 19 12 13 14 15 22 16 23 18 17 24 17 25 26 29 30 31 32 33 34 1.486 1.4878 1.6234 1.7973 1.3777 1.4332 1.3538 1.433 1.3563 1.3682 1.3263 1.3879 1.0114 1.0113 1.3424 1.3372 1.3995 1.3975 1.4239 1.3898 1.0848 1.3905 1.0829 1.3943 1.4099 1.0867 1.4093 1.0868 1.0906 1.0924 1.0943 1.0969 1.0905 1.0933 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 6 14 18 1 11 17 17 27 18 1 1 12 6 6 7 10 10 15 10 10 16 4 4 11 12 12 17 13 13 17 8 8 15 5 5 9 7 7 9 4 4 4 29 29 30 5 5 5 32 32 33 1 1 1 1 1 1 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 20 21 11 19 27 28 28 19 12 13 13 7 14 14 15 22 22 16 23 23 11 18 18 17 24 24 17 25 25 15 16 16 9 14 14 9 26 26 29 30 31 30 31 31 32 33 34 33 34 34 114.9762 105.0643 105.2807 114.6011 106.8762 109.6203 114.1706 117.2611 121.9261 117.4248 115.7246 115.665 112.0035 114.7993 119.3625 121.0918 119.5449 123.6351 117.7119 118.6465 120.405 119.7401 119.8504 120.2747 119.3845 120.3407 122.1034 120.0968 117.7605 120.5856 119.9025 119.5101 120.7437 119.8709 119.3854 120.7301 120.7519 118.445 119.4718 117.5436 122.9834 128.3797 116.0177 115.6026 106.5636 110.8585 110.9666 109.5242 109.191 109.6712 105.3101 111.3127 111.305 110.0667 110.0436 108.7714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 10 2 2 3 3 6 6 20 20 14 14 14 21 21 18 18 18 1 1 19 19 11 11 27 27 28 28 19 19 18 18 1 1 13 13 1 1 12 12 6 6 7 7 10 10 22 22 10 10 23 23 4 4 11 11 12 12 24 24 13 13 25 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 10 10 10 10 14 14 20 20 20 18 18 21 21 21 11 11 11 11 19 19 17 17 17 17 18 18 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 11 11 11 12 13 12 13 12 13 11 18 29 30 31 9 14 32 33 34 7 14 6 14 9 26 15 16 15 16 5 14 7 26 15 22 15 22 16 23 16 23 4 18 4 18 17 24 17 24 17 25 17 25 5 9 5 9 8 16 8 16 8 15 8 178.2267 -54.6052 65.5396 -34.7077 145.6368 -157.4116 22.933 77.8385 -101.8169 -78.9452 103.3873 -179.6316 61.2605 -60.8655 0.2645 179.8702 179.6652 60.4128 -61.1143 -3.1474 177.7895 -179.1007 -0.0459 -0.3795 179.6812 -24.8073 158.3492 -158.6683 24.4881 -179.8722 0.5447 0.1374 -179.9231 -179.5859 1.1899 0.0749 -179.1493 179.8809 0.0052 0.2261 -179.6496 2.0363 179.7559 -177.0748 0.6448 -0.1933 -179.6985 179.03 -0.4752 -0.411 179.5549 179.4635 -0.5705 -2.7497 176.841 179.483 -0.9263 -176.9024 0.0126 2.6048 179.5197 177.2033 0.2891 -2.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 34 34 34 1.00e+00 60 F 0.000000 1.485992 0.000000 1.487814 2.507751 0.000000 4.408686 4.956151 5.220792 0.000000 6.222370 7.179782 6.679932 2.711809 0.000000 1.623412 2.469333 2.619171 2.787379 4.729567 0.000000 2.983061 4.398379 3.113801 3.675677 4.083263 2.401575 0.000000 5.999581 6.532899 6.596692 8.644634 9.484907 6.727209 6.373352 0.000000 5.227470 6.515437 5.391053 3.646761 2.328815 4.146800 2.397721 7.968086 0.000000 1.797296 2.616523 2.645078 5.327872 6.807008 2.797359 3.274277 4.202501 5.513762 0.000000 2.608430 3.757944 3.180106 2.451711 3.640766 1.356328 1.368243 6.864792 2.791612 3.353432 0.000000 2.766896 2.989056 3.901466 5.706686 7.360919 3.494704 4.325155 3.700458 6.330042 1.399534 4.173361 0.000000 2.788798 3.845872 3.004771 6.128279 7.130404 3.729430 3.262935 3.702217 5.442099 1.397492 3.870830 2.416723 0.000000 3.903332 4.832818 4.512126 1.377710 2.350029 2.379810 2.401617 7.894584 2.405005 4.656884 1.423947 5.270203 5.200660 0.000000 4.068254 4.344225 5.039119 6.764874 8.148692 4.751909 5.153273 2.431917 6.990857 2.420526 5.218349 1.389769 2.792072 6.253233 0.000000 4.082658 4.972682 4.378947 7.128292 7.945244 4.929026 4.301547 2.431630 6.200870 2.417823 4.981962 2.788687 1.390516 6.198208 2.422182 0.000000 4.612653 5.197549 5.254176 7.429315 8.435274 5.373238 5.161956 1.387936 6.947683 2.815508 5.582806 2.431759 2.433768 6.685088 1.409937 1.409305 0.000000 5.020895 6.106701 5.422705 2.401790 1.353841 3.638559 2.729541 8.359994 1.342438 5.556733 2.412693 6.227847 5.816252 1.394271 7.038061 6.680093 7.259736 0.000000 4.308869 5.712829 4.332213 4.039086 3.510812 3.574117 1.326251 6.984951 1.337163 4.459081 2.302741 5.427393 4.224242 2.662726 6.077266 5.033261 5.920508 2.257429 0.000000 4.681910 5.028646 5.288276 1.433210 3.503200 3.197974 4.389147 9.663772 4.504674 5.977188 3.156784 6.468448 6.839247 2.359905 7.668300 7.987038 8.376054 3.315216 4.842336 0.000000 7.399985 8.465757 7.726893 4.144501 1.432977 5.997120 4.919054 10.171347 2.672757 7.845426 4.792156 8.442017 7.972883 3.653650 9.103463 8.674217 9.226311 2.379821 4.009118 4.868525 0.000000 2.887404 2.637057 4.224622 5.456910 7.421287 3.427244 4.800749 4.575261 6.710479 2.154497 4.336070 1.084829 3.399341 5.285628 2.146893 3.873429 3.413158 6.391426 5.945975 6.131039 8.609653 0.000000 2.918397 4.164445 2.614616 6.199030 6.990001 3.828367 2.934344 4.579593 5.123639 2.147305 3.787163 3.395536 1.082946 5.143131 3.874973 2.151196 3.416075 5.640627 3.817078 6.793333 7.754310 4.290064 0.000000 4.915724 4.964441 5.996332 7.293226 8.758959 5.492543 6.081199 2.666371 7.786189 3.403983 6.018738 2.148974 3.878732 6.930567 1.086673 3.408741 2.162909 7.739502 6.972111 8.228318 9.729625 2.471476 4.961630 0.000000 4.938159 5.922759 4.991268 7.884782 8.419039 5.764076 4.759666 2.664099 6.486485 3.401389 5.651228 3.875428 2.149373 6.841769 3.408089 1.086751 2.161063 7.152211 5.288562 8.751355 9.003893 4.960144 2.478840 4.308657 0.000000 4.903701 6.368513 4.716664 5.129416 4.380876 4.448994 2.053593 6.878116 2.058572 4.821283 3.277859 5.850922 4.263117 3.753300 6.334027 4.905245 5.931225 3.236280 1.090587 5.905878 4.611035 6.517745 3.716443 7.274141 4.933383 0.000000 6.510264 6.926741 7.271701 8.838401 9.721244 7.110588 6.916574 1.011351 8.382519 4.739878 7.278140 3.979343 4.459992 8.198365 2.604503 3.292130 2.041502 8.678938 7.507831 9.916991 10.419116 4.691197 5.405067 2.431770 3.621194 7.481788 0.000000 6.515654 7.212095 6.968229 9.035165 9.606055 7.193659 6.501943 1.011349 7.942494 4.738147 7.163299 4.458262 3.978345 8.170670 3.292766 2.602570 2.040855 8.482640 6.954030 10.090372 10.164923 5.403361 4.692141 3.624709 2.426423 6.699355 1.676928 0.000000 5.393420 5.492782 6.129947 2.034705 4.137295 3.954122 5.383990 10.277579 5.445762 6.666904 4.093434 6.983286 7.645854 3.261672 8.177709 8.754278 9.012053 4.180609 5.851187 1.092378 5.478731 6.497735 7.695102 8.623766 9.578112 6.928723 10.448168 10.767466 0.000000 3.918983 4.166453 4.442189 2.090050 4.297614 2.641222 4.169290 9.332430 4.819277 5.409764 2.943689 5.987534 6.320256 2.662137 7.274478 7.553351 7.993719 3.810463 4.866960 1.094257 5.653169 5.644117 6.242442 7.885203 8.339214 5.882585 9.649501 9.796949 1.785965 0.000000 5.354711 5.852726 5.722427 2.093392 3.199941 3.911779 4.621121 10.355902 4.337791 6.675641 3.591037 7.305048 7.388405 2.662063 8.483380 8.558448 9.072823 3.211057 4.841084 1.096885 4.406592 7.066024 7.202632 9.108128 9.232436 5.851955 10.661566 10.703847 1.784431 1.791265 0.000000 8.228082 9.194737 8.619412 4.560933 2.016883 6.746435 5.907931 11.074708 3.739493 8.738476 5.632119 9.257851 8.954239 4.366879 9.935830 9.658029 10.139014 3.250633 5.070263 5.173218 1.090494 9.337751 8.775726 10.498654 10.025739 5.700417 11.264073 11.098118 5.602047 6.081141 4.656733 0.000000 7.548242 8.693230 7.663534 4.664041 2.094676 6.245470 4.939992 10.517978 2.656237 8.075756 4.991892 8.826931 8.089466 4.008979 9.523433 8.847459 9.547710 2.698179 3.924283 5.188863 1.093331 9.064584 7.726535 10.237310 9.093619 4.382676 10.858463 10.457384 5.910040 5.861271 4.565809 1.789615 0.000000 7.569079 8.695595 7.947048 4.640079 2.094628 6.249877 4.950723 9.654866 2.662069 7.761864 5.000217 8.290031 7.778059 4.010923 8.795778 8.319194 8.821314 2.702941 3.932790 5.580619 1.093391 8.541206 7.617262 9.392397 8.583787 4.390299 9.868338 9.580814 6.201820 6.316766 5.265517 1.789411 1.777708 0.000000 0.4651816 0.1731877 0.1467909 1 -1383.28071171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 2.39D+02 7.10D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 4.48D+01 8.96D-01. 102 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 4.10D-01 7.15D-02. 102 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.64D-03 4.83D-03. 102 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 5.58D-06 2.23D-04. 89 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 7.30D-09 7.82D-06. 25 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 6.62D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 5.55D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 627 with 105 vectors. Isotropic polarizability for W= 0.000000 251.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7882.800S 2026-05-19T12:14:36.000 -14.34097 -14.31562 -14.31006 -14.29315 -10.27184 -10.24995 -10.24041 -10.23413 -10.23037 -10.22381 -10.22173 -10.19684 -10.19513 -10.19299 -10.18586 -10.18504 -8.10196 -6.06683 -6.06594 -6.06568 -1.07233 -1.06849 -1.03557 -0.96219 -0.95494 -0.91937 -0.89359 -0.84257 -0.83650 -0.76695 -0.74647 -0.73763 -0.70727 -0.68429 -0.64631 -0.62050 -0.61427 -0.60673 -0.56466 -0.53644 -0.52785 -0.51379 -0.50795 -0.49674 -0.48373 -0.47040 -0.45692 -0.44450 -0.44426 -0.43903 -0.43510 -0.42704 -0.41873 -0.41529 -0.40882 -0.40304 -0.39351 -0.38241 -0.34942 -0.34701 -0.34511 -0.34147 -0.32667 -0.31747 -0.30623 -0.29983 -0.28976 -0.28193 -0.27729 -0.26827 -0.25441 -0.24488 -0.23955 -0.23291 -0.21096 -0.19228 -0.00451 -0.00263 0.00329 0.01287 0.08526 0.10101 0.10843 0.12438 0.12660 0.13166 0.13287 0.14139 0.14476 0.15154 0.15612 0.15711 0.16819 0.17489 0.17747 0.18073 0.18264 0.18661 0.19672 0.20887 0.21343 0.24078 0.25087 0.26190 0.28550 0.30668 0.31989 0.32696 0.33578 0.34151 0.35862 0.36169 0.37988 0.39678 0.40264 0.42034 0.44048 0.46090 0.49575 0.51083 0.52025 0.52337 0.53164 0.54045 0.54377 0.54870 0.55508 0.55666 0.56160 0.56997 0.58648 0.59081 0.59145 0.59508 0.59713 0.60548 0.60905 0.62551 0.62746 0.63568 0.64293 0.65353 0.66039 0.66991 0.68757 0.69687 0.70943 0.71416 0.73434 0.73734 0.76137 0.77846 0.78381 0.79624 0.80233 0.80533 0.81847 0.82441 0.82786 0.83529 0.84490 0.85173 0.85305 0.86018 0.86867 0.87434 0.87603 0.88217 0.88873 0.89234 0.89426 0.90395 0.91635 0.91961 0.94748 0.95182 0.96026 0.97345 0.97752 0.98781 0.99950 1.00360 1.02011 1.02435 1.02994 1.03303 1.05741 1.07009 1.07891 1.08040 1.10070 1.11713 1.12856 1.14620 1.15084 1.16893 1.17350 1.18109 1.19521 1.23194 1.24298 1.24833 1.26322 1.27329 1.27832 1.30400 1.31526 1.32401 1.33588 1.34380 1.35010 1.37492 1.39247 1.40379 1.41105 1.41614 1.42174 1.43103 1.44339 1.45147 1.46713 1.47755 1.49684 1.50835 1.52364 1.55615 1.59058 1.61030 1.63708 1.65038 1.68495 1.71983 1.74884 1.75722 1.76429 1.76768 1.79194 1.79632 1.80381 1.81587 1.82011 1.83801 1.84402 1.85137 1.85702 1.86822 1.87174 1.88194 1.89595 1.90974 1.91267 1.92953 1.93270 1.94263 1.94413 1.95801 1.96825 1.96960 1.97628 1.98561 1.99309 2.00426 2.01890 2.02711 2.03135 2.03598 2.04711 2.05616 2.06260 2.07746 2.08106 2.08304 2.09122 2.11399 2.12189 2.13802 2.14913 2.16036 2.17741 2.19860 2.20393 2.23339 2.24838 2.27054 2.27907 2.31459 2.33132 2.34167 2.34408 2.35234 2.36695 2.40750 2.40925 2.42738 2.43104 2.44323 2.46285 2.47424 2.48125 2.48851 2.49625 2.50101 2.50820 2.52351 2.53980 2.55404 2.56835 2.57617 2.58336 2.59280 2.60625 2.61349 2.62067 2.63289 2.65550 2.66124 2.68716 2.70193 2.71872 2.72753 2.74058 2.74599 2.75974 2.76608 2.77248 2.78111 2.80202 2.81050 2.84889 2.86172 2.86612 2.87384 2.88283 2.91784 2.99399 2.99831 3.01149 3.03368 3.06869 3.10019 3.19182 3.19555 3.20267 3.21012 3.25644 3.27346 3.28639 3.29981 3.30619 3.36407 3.41786 3.42494 3.44278 3.45677 3.50926 3.55270 3.58412 3.78593 3.82917 3.97155 3.99841 4.05216 4.08958 4.09876 4.13316 4.16381 4.17493 4.20423 4.23594 4.28013 4.35226 4.43508 4.44027 4.44383 4.45757 4.50428 4.59631 4.80532 4.90970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N 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 1.109602 -0.626300 -0.628113 -0.557008 -0.522897 -0.683968 -0.525550 -0.671006 -0.554976 -0.187985 0.436983 -0.108134 -0.085873 0.216934 -0.129462 -0.133513 0.271237 0.536132 0.206024 -0.080755 -0.071812 0.112384 0.110821 0.099662 0.098421 0.094950 0.282980 0.282936 0.116252 0.118029 0.104297 0.124193 0.122702 0.122815 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N N C C C C C C C C C C C C 1.109602 -0.626300 -0.628113 -0.557008 -0.522897 -0.683968 -0.525550 -0.105091 -0.554976 -0.187985 0.436983 0.004251 0.024947 0.216934 -0.029800 -0.035092 0.271237 0.536132 0.300974 0.257824 0.297898 -1.00000 291.887 15.633 213.815 -7.466 -39.097 250.229 309.885 12.368 255.298 0.451 -38.464 319.451 -13.3243 -7.1646 -0.0011 0.0011 0.0013 6.2030 21.5467 30.9111 47.3693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4350 30.0636 47.3217 60.9053 65.3106 97.4750 108.0219 120.2034 159.5141 162.3977 165.9587 172.3920 219.8398 237.1762 243.3695 256.6006 277.6583 307.5194 346.1194 352.5695 362.6093 375.8432 419.2114 425.1404 451.8804 491.1695 522.3634 522.9259 541.4098 552.6199 577.8992 609.4207 647.5570 658.5715 679.4563 691.4754 715.8237 750.5501 787.3448 820.0798 825.0689 830.7617 846.3020 875.8619 951.3896 961.3855 973.4883 1012.3155 1022.8273 1025.1179 1063.5126 1085.5203 1117.6299 1128.8255 1151.2787 1166.9246 1174.1078 1184.2204 1197.4289 1202.0092 1213.8895 1225.4874 1312.8512 1321.6610 1323.5078 1328.4916 1368.6461 1373.9733 1445.2789 1462.8818 1468.1591 1477.6543 1485.2980 1490.2044 1500.2021 1511.0945 1514.2363 1538.5679 1552.6035 1620.7500 1621.1842 1646.8448 1663.4194 3026.0915 3053.6849 3102.4407 3127.0848 3137.8921 3141.7137 3160.3957 3182.3142 3182.9998 3213.1329 3235.1868 3570.0022 3675.3753 5.3088 4.8924 4.0038 3.4938 3.5201 5.8474 4.7596 3.5990 2.4942 4.7812 1.3432 1.4859 4.9609 4.0298 6.7684 6.9470 9.7481 8.4282 1.1784 3.5116 6.2687 4.3506 3.1680 4.2444 5.4131 3.5286 6.6910 3.4682 5.0888 3.6709 2.7554 4.8966 6.9691 7.4097 6.2277 11.4529 4.1626 10.4842 10.7123 6.5583 1.2773 1.9352 4.2824 8.0736 1.2430 1.3227 1.4395 7.2670 5.6364 5.0027 7.7054 1.4494 3.5928 7.3915 1.1964 1.2662 1.2664 2.9258 1.5569 1.1820 9.8181 2.1970 7.0139 3.9348 2.9949 1.5281 3.7639 3.2312 1.7296 1.7518 2.8878 1.9715 1.0487 1.0726 1.1074 1.2059 1.4603 2.5244 6.6175 6.3776 7.4652 2.7243 1.4713 1.0338 1.0301 1.1018 1.1068 1.1050 1.0888 1.1059 1.0900 1.0894 1.0925 1.0918 1.0482 1.0994 0.0014 0.0026 0.0053 0.0076 0.0088 0.0327 0.0327 0.0306 0.0374 0.0743 0.0218 0.0260 0.1413 0.1336 0.2362 0.2695 0.4428 0.4696 0.0832 0.2572 0.4856 0.3621 0.3280 0.4520 0.6512 0.5015 1.0757 0.5588 0.8789 0.6605 0.5422 1.0715 1.7218 1.8935 1.6939 3.2264 1.2567 3.4797 3.9126 2.5987 0.5123 0.7869 1.8071 3.6491 0.6629 0.7203 0.8037 4.3877 3.4742 3.0974 5.1349 1.0063 2.6441 5.5493 0.9343 1.0159 1.0286 2.4175 1.3153 1.0062 8.5238 1.9440 7.1226 4.0496 3.0909 1.5890 4.1540 3.5939 2.1286 2.2088 3.6675 2.5363 1.3631 1.4033 1.4685 1.6224 1.9728 3.5208 9.3986 9.8705 11.5599 4.3532 2.3985 5.5776 5.6596 6.2483 6.3766 6.4103 6.3321 6.5083 6.5037 6.5028 6.6458 6.7330 7.8708 8.7497 3.4562 4.3373 0.8580 7.0696 4.3730 1.3382 1.2866 4.6013 1.1725 1.8281 0.0083 0.8691 7.9638 1.3751 0.8131 7.2564 6.8709 0.9609 29.1231 24.9988 28.6578 3.0290 0.3029 1.9607 3.7751 23.8919 32.3172 746.3628 109.9465 263.4766 29.4941 9.2719 1.0552 104.0645 77.6869 16.6676 49.8140 225.1532 55.8405 149.8733 0.9506 35.5139 38.4165 22.2876 2.5074 0.1096 2.3139 32.5607 69.1766 16.1857 571.8904 9.1137 278.4261 730.6850 26.2988 18.0307 1.2201 258.5990 30.0194 18.3468 259.5144 166.2403 520.5190 146.9726 136.6714 6.8774 49.9825 88.6358 179.5351 396.2920 7.9117 553.0039 6.4367 2.9487 60.5724 3.8514 70.8983 90.8190 233.9234 14.2053 712.7853 77.4958 293.3153 93.0549 80.4911 52.4897 43.1293 49.2972 74.2587 34.8657 22.7684 29.0786 8.6702 2.6859 52.0938 29.7757 -0.02 0.07 -0.00 -0.03 0.04 -0.01 -0.06 0.09 -0.00 -0.04 0.00 0.01 -0.11 -0.12 -0.00 0.00 0.11 0.01 -0.03 0.09 0.02 0.22 -0.11 -0.02 -0.09 -0.03 0.01 0.04 0.03 -0.00 -0.02 0.07 0.01 0.16 -0.06 -0.02 -0.02 0.08 0.01 -0.04 0.02 0.01 0.22 -0.11 -0.02 0.03 0.04 0.00 0.16 -0.06 -0.01 -0.08 -0.04 0.01 -0.06 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