Gaussian 16 GINC-GALILEO SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 2-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (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 326.2205999999998 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.092,2.269,.032;1.681,-2.048,.704;-4.337,.706,.042;-2.047,-2.58,.746;-1.066,-2.537,-1.319;4.485,-.629,.762;-6.04,.026,-1.363;.08,-.318,.628;2.852,.979,.392;7.262,.015,-1.262;.407,.958,1.236;1.859,.438,1.32;1.263,-.926,.867;-1.117,-.594,.05;-1.994,.389,-.265;-1.685,1.875,-.098;-3.374,.157,-.832;-1.39,-2.001,-.278;4.101,.389,.19;4.934,1.15,-.821;-5.648,.573,-.342;6.233,.515,-1.066;-6.552,1.198,.677;-.071,1.101,2.213;2.246,.413,2.345;-2.058,2.431,-.964;-2.195,2.259,.792;2.638,1.824,-.132;-3.585,-.908,-.973;-3.444,.642,-1.814;5.082,2.169,-.448;4.369,1.214,-1.758;-6.327,2.263,.767;-6.429,.694,1.639;-7.592,1.087,.355; g16 /usr/local/g16/l1.exe "/home/sgervasoni/cephalosporins/cefacetrile_-1/geom/Gau-6634.inp" -scrdir="/home/sgervasoni/cephalosporins/cefacetrile_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 19 20 20 20 21 23 23 23 11 16 13 17 21 18 18 19 21 11 13 14 12 19 28 22 12 24 13 25 15 18 16 17 26 27 29 30 20 22 31 32 23 33 34 35 1.8076 1.8248 1.2084 1.4116 1.3725 1.3474 1.2149 1.2292 1.2228 1.4508 1.3514 1.3576 1.4628 1.396 1.0171 1.1607 1.5446 1.097 1.5559 1.0959 1.3545 1.4703 1.5269 1.5099 1.0946 1.0953 1.0948 1.0975 1.515 1.4665 1.0952 1.096 1.4987 1.0922 1.093 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 17 11 11 13 12 12 19 1 1 1 8 8 12 9 9 9 11 11 13 2 2 8 8 8 15 14 14 16 1 1 1 15 15 26 3 3 3 15 15 29 4 4 5 6 6 9 19 19 19 22 22 31 3 3 7 21 21 21 33 33 34 1 3 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 16 21 13 14 14 19 28 28 8 12 24 12 24 24 11 13 25 13 25 25 8 12 12 15 18 18 16 17 17 15 26 27 26 27 27 15 29 30 29 30 30 5 14 14 9 20 20 22 31 32 31 32 32 7 23 23 33 34 35 34 35 35 93.4716 116.1488 97.139 123.7773 139.0836 122.8754 119.4244 117.6994 108.6307 116.3722 115.0065 86.4784 112.934 113.8946 118.6278 113.5489 111.2267 85.3659 112.9861 112.8037 134.163 136.1164 89.5646 121.4903 116.9518 121.4928 123.3541 124.5833 112.0592 114.5181 106.1719 108.6538 109.8056 109.6232 107.8249 109.3448 109.0617 109.7928 111.9615 109.0509 107.5993 126.275 109.4034 124.3215 124.2059 123.6954 112.0987 112.3971 108.3248 108.4453 109.8819 109.8205 107.8484 125.6715 110.2125 124.116 109.7791 109.7706 109.3213 110.7276 108.5975 108.6118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 10 10 22 22 20 20 6 6 -1 -2 180.1693 estimate D2E/DX2|estimate D2E/DX2 179.9861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 16 11 11 11 21 21 21 17 17 13 13 13 14 14 14 11 11 14 14 11 11 13 13 19 19 19 28 28 28 12 12 28 28 1 1 1 8 8 8 24 24 24 9 9 11 11 25 25 8 8 18 18 8 8 15 15 14 14 14 17 17 17 14 14 14 16 16 16 6 6 6 9 9 9 3 3 3 7 7 7 1 1 1 1 1 1 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 11 11 11 16 16 16 17 17 17 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 8 12 24 15 26 27 15 29 30 7 23 1 12 24 1 12 24 2 12 2 12 15 18 15 18 11 13 25 11 13 25 6 20 6 20 9 13 25 9 13 25 9 13 25 2 8 2 8 2 8 16 17 16 17 4 5 4 5 1 26 27 1 26 27 3 29 30 3 29 30 22 31 32 22 31 32 33 34 35 33 34 35 60.9976 156.4374 -66.6649 -46.7007 -168.0345 76.2254 179.9672 -57.3041 60.3631 0.0162 179.9492 126.3222 9.6488 -104.8463 -53.6012 -170.2746 75.2303 174.594 -9.5598 -5.5032 170.3429 14.7886 -168.1062 -165.0953 12.0098 -166.0332 -68.1306 60.393 14.2797 112.1823 -119.2941 0.0626 -179.9746 179.7547 -0.2824 -3.0464 -117.4037 129.7662 106.0246 -8.3327 -121.1628 -140.4134 105.2293 -7.6008 65.3578 -110.3433 -175.3653 8.9336 -62.3531 121.9458 4.5446 -176.1824 -172.4291 6.8439 92.9418 -87.1825 -89.9531 89.9226 19.0035 138.3197 -103.3979 -160.3507 -41.0345 77.248 120.3019 -0.6808 -119.6379 -60.3534 178.664 59.7069 1.5535 -120.0453 123.1581 -178.4095 59.9916 -56.805 60.7693 -61.1641 179.7964 -119.2964 118.7702 -0.2693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 43 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00083 0.00187 0.00216 0.00288 0.00298 0.00651 0.00783 0.00916 0.01325 0.01507 0.01657 0.01883 0.02052 0.02132 0.02379 0.03520 0.03791 0.04075 0.04494 0.04687 0.04972 0.06020 0.06574 0.06730 0.07096 0.07209 0.07259 0.07339 0.07501 0.07523 0.07892 0.08257 0.08496 0.09593 0.10881 0.11581 0.11718 0.12048 0.12675 0.13744 0.15887 0.15977 0.16018 0.16139 0.16310 0.16539 0.18385 0.19653 0.21380 0.21736 0.22303 0.22458 0.22841 0.23545 0.24159 0.24512 0.24795 0.24841 0.25149 0.25366 0.25704 0.26329 0.26601 0.27115 0.27879 0.28956 0.30479 0.31660 0.32019 0.32625 0.33843 0.33947 0.34045 0.34121 0.34180 0.34239 0.34290 0.34328 0.34403 0.34459 0.34541 0.34971 0.35967 0.37950 0.38972 0.42161 0.44925 0.46454 0.47405 0.50318 0.50729 0.58586 0.63402 0.91450 0.94150 0.96030 0.99821 1.27682 -3.24589777e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.46244 3.49035 2.28773 2.76807 2.54312 2.36864 2.37468 2.31186 2.30035 2.76076 2.61699 2.65694 2.71046 2.57557 1.91115 2.19174 2.95316 2.06436 2.93791 2.06200 2.55874 2.93284 2.86990 2.83591 2.06853 2.06903 2.05586 2.07075 2.90863 2.75830 2.07082 2.07124 2.85229 2.06608 2.06747 2.05873 1.62719 2.02753 1.66268 2.21761 2.33074 2.13055 2.06984 2.08180 1.93257 2.05354 1.91356 1.53732 1.97593 2.02284 2.09653 2.04031 1.88242 1.48099 1.95812 1.98394 2.33211 2.35839 1.59143 2.06903 2.00450 2.20753 2.18144 2.11783 1.98378 2.02980 1.82835 1.88908 1.91059 1.93504 1.86124 1.87687 1.91839 1.87732 1.94683 1.94309 1.90000 2.25244 1.98917 2.04143 2.16532 2.14033 1.97752 1.95183 1.92156 1.91684 1.90349 1.90297 1.86498 2.15708 1.94041 2.18567 1.92425 1.91610 1.91469 1.87543 1.91959 1.91342 3.16448 3.14181 0.95878 2.68817 -1.23381 -0.81576 -2.92714 1.37526 3.02774 -1.13297 0.93317 -0.00705 3.12804 1.96766 -0.10830 -2.15842 -0.81562 -2.89157 1.34149 -2.98329 0.10882 -0.23808 2.85404 0.21096 -2.86509 -2.42797 0.77917 2.14998 -2.38336 -0.12272 -1.03992 0.70993 2.97056 -0.03290 3.10381 -3.12586 0.01085 0.19680 -1.86664 2.43572 2.15985 0.09641 -1.88441 -2.11673 2.10301 0.12219 0.87227 -2.21855 2.98914 -0.10169 -1.33928 1.85308 0.01929 -3.10308 3.08690 -0.03548 0.70633 -2.45179 -2.36364 0.76142 0.41383 2.48080 -1.75376 -2.74568 -0.67871 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2.18567 1.92425 1.91610 1.91469 1.87543 1.91959 1.91342 3.16448 3.14181 0.95878 2.68817 -1.23381 -0.81576 -2.92715 1.37526 3.02772 -1.13298 0.93316 -0.00706 3.12803 1.96766 -0.10830 -2.15841 -0.81562 -2.89157 1.34149 -2.98329 0.10882 -0.23808 2.85404 0.21096 -2.86509 -2.42797 0.77917 2.14996 -2.38338 -0.12274 -1.03993 0.70992 2.97055 -0.03289 3.10382 -3.12587 0.01084 0.19680 -1.86664 2.43572 2.15985 0.09641 -1.88441 -2.11673 2.10301 0.12219 0.87227 -2.21855 2.98914 -0.10169 -1.33928 1.85308 0.01929 -3.10308 3.08689 -0.03548 0.70633 -2.45179 -2.36364 0.76142 0.41383 2.48081 -1.75376 -2.74568 -0.67871 1.36992 2.07575 -0.02889 -2.15513 -1.04866 3.12990 1.00366 -0.02301 -2.14208 2.09215 3.12339 1.00431 -1.04464 0.96873 -1.09417 3.08529 -2.17949 2.04079 -0.06293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000056 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.889459e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 19 20 20 20 21 23 23 23 11 16 13 17 21 18 18 19 21 11 13 14 12 19 28 22 12 24 13 25 15 18 16 17 26 27 29 30 20 22 31 32 23 33 34 35 1.8322 1.847 1.2106 1.4648 1.3458 1.2534 1.2566 1.2234 1.2173 1.4609 1.3849 1.406 1.4343 1.3629 1.0113 1.1598 1.5627 1.0924 1.5547 1.0912 1.354 1.552 1.5187 1.5007 1.0946 1.0949 1.0879 1.0958 1.5392 1.4596 1.0958 1.0961 1.5094 1.0933 1.0941 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 17 11 11 13 12 12 19 1 1 1 8 8 12 9 9 9 11 11 13 2 2 8 8 8 15 14 14 16 1 1 1 15 15 26 3 3 3 15 15 29 4 4 5 6 6 9 19 19 19 22 22 31 3 3 7 21 21 21 33 33 34 1 3 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 16 21 13 14 14 19 28 28 8 12 24 12 24 24 11 13 25 13 25 25 8 12 12 15 18 18 16 17 17 15 26 27 26 27 27 15 29 30 29 30 30 5 14 14 9 20 20 22 31 32 31 32 32 7 23 23 33 34 35 34 35 35 93.2308 116.1692 95.2645 127.0595 133.5416 122.0713 118.5931 119.2785 110.7283 117.6592 109.6387 88.0818 113.2127 115.9 120.1222 116.9009 107.8548 84.8546 112.1921 113.6712 133.6202 135.1257 91.1822 118.5467 114.8492 126.482 124.9871 121.3427 113.6622 116.2991 104.757 108.2362 109.4689 110.8695 106.6413 107.5367 109.9156 107.5623 111.5453 111.3309 108.862 129.0554 113.971 116.9655 124.0636 122.6322 113.3037 111.8315 110.0975 109.8268 109.0622 109.0321 106.8557 123.5917 111.1774 125.2298 110.2515 109.7846 109.7035 107.4543 109.9846 109.6307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 10 22 20 6 -1 181.3115 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 16 11 11 11 21 21 21 17 17 13 13 13 14 14 14 11 11 14 14 11 11 13 13 19 19 19 28 28 28 12 12 28 28 1 1 1 8 8 8 24 24 24 9 9 11 11 25 25 8 8 18 18 8 8 15 15 14 14 14 17 17 17 14 14 14 16 16 16 6 6 6 9 9 9 3 3 3 7 7 1 1 1 1 1 1 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 11 11 11 16 16 16 17 17 17 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 8 12 24 15 26 27 15 29 30 7 23 1 12 24 1 12 24 2 12 2 12 15 18 15 18 11 13 25 11 13 25 6 20 6 20 9 13 25 9 13 25 9 13 25 2 8 2 8 2 8 16 17 16 17 4 5 4 5 1 26 27 1 26 27 3 29 30 3 29 30 22 31 32 22 31 32 33 34 35 33 34 54.9341 154.0209 -70.6922 -46.7398 -167.713 78.7965 173.4765 -64.9142 53.4667 -0.4041 179.2233 112.7384 -6.2049 -123.6681 -46.7316 -165.6749 76.8618 -170.9299 6.235 -13.6407 163.5242 12.0869 -164.1575 -139.1125 44.6431 123.1847 -136.5564 -7.0316 -59.5829 40.676 170.2008 -1.8848 177.8354 -179.0988 0.6215 11.2759 -106.9508 139.5567 123.7504 5.5238 -107.9687 -121.2799 120.4934 7.0009 49.9774 -127.1137 171.2648 -5.8262 -76.7352 106.1738 1.1053 -177.7936 176.8661 -2.0329 40.4697 -140.4773 -135.4268 43.6263 23.7107 142.1396 -100.483 -157.3159 -38.887 78.4903 118.9319 -1.6547 -123.4792 -60.0832 179.3301 57.5056 -1.3202 -122.7344 119.8692 178.955 57.5408 -59.8556 55.5045 -62.691 176.7745 -124.8754 116.929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2205999999998 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0.005173248 0.003904916 0.031817541 0.028353587 -0.049800201 0.015405274 -0.007019389 -0.039057251 -0.004322764 0.011697637 -0.004041064 0.015227240 0.004777220 0.010314206 -0.019846753 0.009348602 0.011834981 0.016172191 -0.007217108 -0.002435230 -0.002018662 0.001559692 -0.000058847 0.017293077 0.001183303 -0.013330075 0.024815764 -0.007701129 0.018183145 0.020815695 0.003251463 -0.005191773 -0.025308634 0.008475966 -0.021578062 0.001079965 0.017959631 0.001482631 -0.007779661 -0.008748006 0.004765270 0.024532866 -0.019311435 -0.017219687 -0.057204537 -0.056453793 0.093017859 -0.026691267 -0.005568307 0.018177583 0.005900938 0.002102176 -0.005385061 0.000991642 -0.001778678 -0.003910490 -0.002296324 0.000660361 0.000980745 -0.008592081 -0.000538914 -0.001248881 0.000083633 0.003634877 -0.004478096 0.002622744 0.002203852 -0.001396646 0.000432029 0.000453704 0.000455356 0.000270283 0.004006009 -0.001274621 -0.001431303 -0.004866613 0.003231791 0.001785156 0.000557752 -0.000037400 -0.003263394 0.000620544 -0.000181238 0.002200027 0.001195588 -0.002716758 0.002800962 0.001676599 -0.001236816 0.001667955 -0.000093310 0.004278844 0.001811376 0.003688996 0.001847250 0.002804826 -0.000186680 0.000099473 0.093017859 0.016948272 4 -1516.55827716 PT176794.500S Tue Dec 2 17:35:08 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.082493 -0.515196 -0.464306 -0.712570 -0.582698 -0.530482 -0.509061 -0.472644 -0.556028 -0.520017 -0.093834 -0.030035 0.592183 0.315724 -0.024932 -0.388583 0.015241 0.417894 0.613234 -0.339241 0.609887 0.376910 -0.387463 0.185514 0.155519 0.157680 0.166409 0.314197 0.122225 0.119402 0.216024 0.214929 0.155411 0.156232 0.139983 -1.00000 -19.06571 -19.06515 -14.38644 -14.38174 -14.34583 -10.32089 -10.31722 -10.30370 -10.26364 -10.25735 -10.25326 -10.24797 -10.24570 -10.23578 -10.22446 -10.22428 -10.20050 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0.51496 0.52590 0.53070 0.53596 0.54225 0.54611 0.54967 0.56196 0.56804 0.57595 0.57836 0.59202 0.59922 0.60268 0.61178 0.61837 0.62608 0.63412 0.64097 0.64800 0.65326 0.66029 0.67842 0.68328 0.68753 0.69689 0.70628 0.72228 0.72837 0.73915 0.74281 0.76414 0.77232 0.77485 0.78706 0.79701 0.79882 0.80735 0.82515 0.83430 0.83911 0.84554 0.84820 0.85065 0.85537 0.85732 0.86281 0.87066 0.87332 0.87563 0.88639 0.88922 0.89511 0.90002 0.90519 0.91781 0.92976 0.94092 0.94987 0.96231 0.97312 0.98334 0.98928 0.99308 1.00027 1.01705 1.02600 1.03448 1.04210 1.05791 1.06452 1.07940 1.07984 1.09676 1.10951 1.12854 1.14275 1.14582 1.14962 1.17859 1.19017 1.20222 1.21338 1.23419 1.26207 1.26425 1.27432 1.28746 1.30931 1.32373 1.33704 1.36263 1.37929 1.38762 1.40437 1.43202 1.44115 1.45237 1.46279 1.47105 1.48382 1.50244 1.50786 1.52108 1.52804 1.54379 1.55473 1.57297 1.59369 1.62818 1.64835 1.66114 1.66521 1.67163 1.67541 1.68777 1.71024 1.72068 1.72900 1.73868 1.74451 1.75053 1.76203 1.76272 1.77860 1.79485 1.79783 1.81274 1.82125 1.82553 1.84161 1.84612 1.84837 1.86162 1.86203 1.88154 1.88478 1.89722 1.90014 1.91825 1.92499 1.93338 1.93482 1.94892 1.95165 1.96532 1.97141 1.97693 1.98602 1.98917 2.00989 2.02569 2.02595 2.03875 2.04314 2.04900 2.05613 2.06714 2.07099 2.07965 2.09589 2.10191 2.11992 2.12297 2.14438 2.15586 2.16716 2.20096 2.22491 2.23898 2.24136 2.24753 2.25374 2.26399 2.26925 2.28301 2.30303 2.30943 2.32220 2.32992 2.37586 2.39350 2.40179 2.41754 2.44255 2.45389 2.48016 2.48656 2.49777 2.52450 2.52946 2.53642 2.56534 2.57624 2.58269 2.58885 2.60517 2.61525 2.61713 2.63646 2.64922 2.65762 2.67168 2.67735 2.68682 2.71591 2.72192 2.73543 2.75229 2.75926 2.76548 2.76751 2.79090 2.82506 2.83196 2.85385 2.87354 2.87905 2.89222 2.89594 2.90364 2.92035 2.93571 2.94907 2.96591 2.97428 3.00372 3.02092 3.05722 3.09322 3.09622 3.11473 3.12605 3.15325 3.22775 3.24765 3.27118 3.29847 3.31637 3.34038 3.36260 3.41032 3.41776 3.44499 3.44661 3.45096 3.48685 3.50824 3.90216 3.94240 4.01599 4.01692 4.06944 4.11464 4.12463 4.13395 4.16805 4.21952 4.23563 4.24894 4.31858 4.35571 4.37658 4.46755 4.48975 4.52013 4.58563 4.62736 4.68826 4.74024 4.95125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.065837 -0.508699 -0.471054 -0.633840 -0.634990 -0.528764 -0.518509 -0.480958 -0.509418 -0.521139 -0.062892 -0.061810 0.581838 0.206638 0.011665 -0.390010 -0.000166 0.481641 0.609781 -0.344367 0.602533 0.378154 -0.388607 0.168967 0.177638 0.156658 0.169161 0.308344 0.139900 0.120719 0.214474 0.215931 0.151453 0.154757 0.139134 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5641 14.5604 -1.2387 14.8362 -230.9902 -185.2063 -144.3701 -41.7153 -43.5014 -6.3692 -44.1347 1.6492 42.4855 -41.7153 -43.5014 -6.3692 -351.8806 44.2242 -17.6102 23.2254 -67.6717 -40.8972 25.9064 -12.4679 -11.5507 -34.2608 -17362.6510 -2524.6494 -561.9912 -1939.9613 -1837.8987 -717.3055 -42.9418 -321.0276 -37.6653 -2701.7878 -2263.2258 -483.6383 -186.9900 -146.0604 -190.5635 0 -1516.5582772 4.401E-9 4.592E-6 -32.8130642,1.2261717,31.5868925,-31.0143097,-32.3422051,-4.7353164 C01 [X(C13H12N3O6S1)] 0.6955485 6.0895731 -0.4173471 0.000000862 -0.000002010 -0.000005797 -0.000000567 -0.000002517 0.000013113 0.000000050 0.000002029 -0.000004340 -0.000001668 0.000003984 0.000014053 -0.000000506 -0.000004022 0.000011554 -0.000001014 0.000005013 0.000002457 0.000000804 -0.000003197 -0.000004081 -0.000000240 0.000000786 0.000004885 -0.000000039 -0.000001684 0.000002619 0.000000250 -0.000001375 -0.000001217 -0.000000534 0.000003202 -0.000000042 -0.000000613 0.000002309 0.000003662 -0.000001237 0.000000130 0.000008679 -0.000000289 0.000000157 0.000004935 0.000000149 -0.000001230 -0.000000219 0.000000586 -0.000000825 -0.000006037 0.000000483 -0.000002793 -0.000000545 -0.000000820 -0.000000202 0.000011042 0.000000062 0.000000042 0.000001559 0.000000759 -0.000005109 0.000000217 0.000000393 0.000000917 -0.000005282 0.000000529 -0.000002866 -0.000000677 -0.000000172 0.000005826 -0.000009108 -0.000001111 0.000007344 -0.000001415 -0.000001290 0.000006123 0.000004947 0.000001376 -0.000004312 -0.000008731 0.000000185 0.000003112 -0.000008224 0.000000799 -0.000005995 0.000001693 0.000000109 -0.000002724 0.000003433 0.000001296 -0.000006625 -0.000002804 0.000001376 -0.000006675 -0.000003852 0.000001031 -0.000008077 0.000003323 -0.000000012 0.000006543 -0.000012906 -0.000001026 0.000009767 -0.000006596 0.000000040 0.000004957 -0.000010299 326.2205999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1842,1.9313,-.3388;1.4352,-2.3581,-.3608;-4.3847,.7973,.1721;-1.486,-3.0071,.9161;-2.5434,-2.6942,-1.0635;4.5021,.6697,1.6231;-6.1765,.4716,-1.1655;-.0619,-.6684,.4141;2.9711,.4497,-.0591;7.4847,1.993,.393;.5426,.5869,.8534;1.9369,-.1127,.7602;1.1408,-1.3086,.166;-1.3748,-.8595,-.0512;-2.1202,.2305,-.3507;-1.6416,1.6681,-.2468;-3.5445,.1012,-.8053;-1.8482,-2.3373,-.0795;4.1924,.784,.4451;5.1649,1.3208,-.6204;-5.6896,.9068,-.1382;6.4529,1.6914,-.0423;-6.4507,1.6235,.9506;.2266,.8899,1.8543;2.3627,-.3156,1.7442;-2.0494,2.2494,-1.0798;-2.0094,2.1362,.672;2.7973,.5613,-1.0491;-3.8474,-.9411,-.8788;-3.6982,.5842,-1.7769;4.7317,2.1951,-1.1193;5.3256,.5608,-1.3937;-5.9984,2.5988,1.1494;-6.4035,1.0447,1.8778;-7.4903,1.7494,.6502; Gaussian 16 GINC-GALILEO SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2205999999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1842,1.9313,-.3388;1.4352,-2.3581,-.3608;-4.3847,.7973,.1721;-1.486,-3.0071,.9161;-2.5434,-2.6942,-1.0635;4.5021,.6697,1.6231;-6.1765,.4716,-1.1655;-.0619,-.6684,.4141;2.9711,.4497,-.0591;7.4847,1.993,.393;.5426,.5869,.8534;1.9369,-.1127,.7602;1.1408,-1.3086,.166;-1.3748,-.8595,-.0512;-2.1202,.2305,-.3507;-1.6416,1.6681,-.2468;-3.5445,.1012,-.8053;-1.8482,-2.3373,-.0795;4.1924,.784,.4451;5.1649,1.3208,-.6204;-5.6896,.9068,-.1382;6.4529,1.6914,-.0423;-6.4507,1.6235,.9506;.2266,.8899,1.8543;2.3627,-.3156,1.7442;-2.0494,2.2494,-1.0798;-2.0095,2.1362,.672;2.7973,.5613,-1.0491;-3.8474,-.9411,-.8788;-3.6982,.5842,-1.7769;4.7317,2.1951,-1.1193;5.3256,.5608,-1.3937;-5.9984,2.5988,1.1494;-6.4035,1.0447,1.8778;-7.4903,1.7494,.6502; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 19 20 20 20 21 23 23 23 11 16 13 17 21 18 18 19 21 11 13 14 12 19 28 22 12 24 13 25 15 18 16 17 26 27 29 30 20 22 31 32 23 33 34 35 1.8322 1.847 1.2106 1.4648 1.3458 1.2534 1.2566 1.2234 1.2173 1.4609 1.3849 1.406 1.4343 1.3629 1.0113 1.1598 1.5627 1.0924 1.5547 1.0912 1.354 1.552 1.5187 1.5007 1.0946 1.0949 1.0879 1.0958 1.5392 1.4596 1.0958 1.0961 1.5094 1.0933 1.0941 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 17 11 11 13 12 12 19 1 1 1 8 8 12 9 9 9 11 11 13 2 2 8 8 8 15 14 14 16 1 1 1 15 15 26 3 3 3 15 15 29 4 4 5 6 6 9 19 19 19 22 22 31 3 3 7 21 21 21 33 33 34 1 3 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 23 23 23 23 23 23 16 21 13 14 14 19 28 28 8 12 24 12 24 24 11 13 25 13 25 25 8 12 12 15 18 18 16 17 17 15 26 27 26 27 27 15 29 30 29 30 30 5 14 14 9 20 20 22 31 32 31 32 32 7 23 23 33 34 35 34 35 35 93.2308 116.1692 95.2645 127.0595 133.5416 122.0713 118.5931 119.2785 110.7283 117.6592 109.6387 88.0818 113.2127 115.9 120.1222 116.9009 107.8548 84.8546 112.1921 113.6712 133.6202 135.1257 91.1822 118.5467 114.8492 126.482 124.9871 121.3427 113.6622 116.2991 104.757 108.2362 109.4689 110.8695 106.6413 107.5367 109.9156 107.5623 111.5453 111.3309 108.862 129.0554 113.971 116.9655 124.0636 122.6322 113.3037 111.8315 110.0975 109.8268 109.0622 109.0321 106.8557 123.5917 111.1774 125.2298 110.2515 109.7846 109.7035 107.4543 109.9846 109.6307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 10 10 22 22 20 20 6 6 -1 -2 181.3115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0126 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 16 11 11 11 21 21 21 17 17 13 13 13 14 14 14 11 11 14 14 11 11 13 13 19 19 19 28 28 28 12 12 28 28 1 1 1 8 8 8 24 24 24 9 9 11 11 25 25 8 8 18 18 8 8 15 15 14 14 14 17 17 17 14 14 14 16 16 16 6 6 6 9 9 9 3 3 3 7 7 7 1 1 1 1 1 1 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 11 11 11 16 16 16 17 17 17 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 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calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00041 0.00143 0.00162 0.00186 0.00252 0.00375 0.00384 0.00668 0.00913 0.01290 0.01321 0.01585 0.01589 0.02046 0.02147 0.03121 0.03503 0.03939 0.04248 0.04679 0.04903 0.05484 0.05558 0.05601 0.05629 0.05689 0.05799 0.06145 0.06161 0.06669 0.07150 0.07578 0.07699 0.08590 0.09087 0.09297 0.09445 0.10723 0.12021 0.12311 0.12389 0.12666 0.13103 0.13167 0.13891 0.14150 0.15169 0.15959 0.16244 0.17076 0.17662 0.17797 0.18675 0.18894 0.19159 0.19740 0.20693 0.20983 0.21412 0.21659 0.22320 0.22562 0.23144 0.24621 0.24907 0.26422 0.27696 0.29278 0.31301 0.32280 0.32724 0.32880 0.33334 0.33619 0.33789 0.33912 0.34093 0.34185 0.34200 0.34494 0.34633 0.34753 0.35509 0.35880 0.36023 0.36791 0.37918 0.38810 0.45092 0.46345 0.46836 0.58561 0.59742 0.76443 0.82952 0.85300 0.85501 1.27676 Angle between quadratic step and forces= 75.09 degrees. 1 2 0.00007747 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.46244 3.49035 2.28773 2.76807 2.54312 2.36864 2.37468 2.31186 2.30035 2.76076 2.61699 2.65694 2.71046 2.57557 1.91115 2.19174 2.95316 2.06436 2.93791 2.06200 2.55874 2.93284 2.86990 2.83591 2.06853 2.06903 2.05586 2.07075 2.90863 2.75830 2.07082 2.07124 2.85229 2.06608 2.06747 2.05873 1.62719 2.02753 1.66268 2.21761 2.33074 2.13055 2.06984 2.08180 1.93257 2.05354 1.91356 1.53732 1.97593 2.02284 2.09653 2.04031 1.88242 1.48099 1.95812 1.98394 2.33211 2.35839 1.59143 2.06903 2.00450 2.20753 2.18144 2.11783 1.98378 2.02980 1.82835 1.88908 1.91059 1.93504 1.86124 1.87687 1.91839 1.87732 1.94683 1.94309 1.90000 2.25244 1.98917 2.04143 2.16532 2.14033 1.97752 1.95183 1.92156 1.91684 1.90349 1.90297 1.86498 2.15708 1.94041 2.18567 1.92425 1.91610 1.91469 1.87543 1.91959 1.91342 3.16448 3.14181 0.95878 2.68817 -1.23381 -0.81576 -2.92714 1.37526 3.02774 -1.13297 0.93317 -0.00705 3.12804 1.96766 -0.10830 -2.15842 -0.81562 -2.89157 1.34149 -2.98329 0.10882 -0.23808 2.85404 0.21096 -2.86509 -2.42797 0.77917 2.14998 -2.38336 -0.12272 -1.03992 0.70993 2.97056 -0.03290 3.10381 -3.12586 0.01085 0.19680 -1.86664 2.43572 2.15985 0.09641 -1.88441 -2.11673 2.10301 0.12219 0.87227 -2.21855 2.98914 -0.10169 -1.33928 1.85308 0.01929 -3.10308 3.08690 -0.03548 0.70633 -2.45179 -2.36364 0.76142 0.41383 2.48080 -1.75376 -2.74568 -0.67871 1.36991 2.07575 -0.02888 -2.15512 -1.04865 3.12990 1.00366 -0.02304 -2.14212 2.09211 3.12335 1.00428 -1.04468 0.96874 -1.09416 3.08530 -2.17949 2.04080 -0.06293 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00007 0.00007 -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 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 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 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00022 0.00022 0.00019 0.00020 0.00020 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00007 0.00007 -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 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 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 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00022 0.00022 0.00019 0.00020 0.00020 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 3.46244 3.49035 2.28773 2.76807 2.54312 2.36864 2.37468 2.31186 2.30035 2.76076 2.61699 2.65694 2.71046 2.57557 1.91115 2.19174 2.95316 2.06436 2.93791 2.06200 2.55874 2.93284 2.86990 2.83591 2.06853 2.06903 2.05586 2.07075 2.90863 2.75830 2.07083 2.07123 2.85229 2.06608 2.06747 2.05873 1.62718 2.02753 1.66268 2.21761 2.33074 2.13055 2.06984 2.08180 1.93257 2.05354 1.91356 1.53732 1.97593 2.02284 2.09653 2.04031 1.88242 1.48099 1.95812 1.98393 2.33211 2.35839 1.59143 2.06903 2.00450 2.20753 2.18144 2.11783 1.98378 2.02980 1.82836 1.88908 1.91059 1.93504 1.86124 1.87687 1.91839 1.87732 1.94683 1.94309 1.90000 2.25244 1.98917 2.04143 2.16532 2.14034 1.97752 1.95183 1.92155 1.91686 1.90349 1.90297 1.86498 2.15708 1.94041 2.18567 1.92425 1.91610 1.91469 1.87543 1.91959 1.91342 3.16448 3.14181 0.95878 2.68817 -1.23381 -0.81576 -2.92714 1.37526 3.02781 -1.13290 0.93324 -0.00706 3.12803 1.96765 -0.10830 -2.15842 -0.81563 -2.89158 1.34149 -2.98329 0.10882 -0.23807 2.85404 0.21096 -2.86508 -2.42797 0.77917 2.14994 -2.38339 -0.12276 -1.03995 0.70990 2.97053 -0.03289 3.10384 -3.12586 0.01087 0.19681 -1.86664 2.43573 2.15986 0.09641 -1.88440 -2.11673 2.10301 0.12219 0.87226 -2.21856 2.98913 -0.10169 -1.33929 1.85308 0.01929 -3.10308 3.08689 -0.03548 0.70632 -2.45180 -2.36365 0.76142 0.41383 2.48080 -1.75376 -2.74568 -0.67871 1.36991 2.07574 -0.02889 -2.15513 -1.04866 3.12989 1.00365 -0.02284 -2.14190 2.09233 3.12354 1.00448 -1.04448 0.96874 -1.09416 3.08530 -2.17948 2.04080 -0.06292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000582 0.000077 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -6.558395e-11 6-31G(d,p) (6D, 7F) 35 35 35 1.00e+00 60 F 0.000000 4.468179 0.000000 4.735216 6.641667 0.000000 5.362184 3.253553 4.840373 0.000000 5.418577 4.054207 4.136079 2.266064 0.000000 4.907596 4.744321 9.005357 7.062291 8.256670 0.000000 6.578211 8.160446 2.259559 6.199608 4.819933 11.038427 0.000000 2.717769 2.386752 4.570973 2.783830 3.527766 4.907317 6.417425 0.000000 3.168621 3.214575 7.367642 5.724227 6.426739 2.285194 9.214271 3.266965 0.000000 7.337353 7.489789 11.931572 10.283487 11.164938 3.487241 13.833744 8.002201 4.791579 0.000000 1.832245 3.308188 4.978619 4.127523 4.895285 4.034448 7.016771 1.460932 2.597919 7.098070 0.000000 2.908209 2.559324 6.413760 4.485348 5.483014 2.817236 8.359212 2.103249 1.434315 5.945401 1.562746 0.000000 3.415694 1.210616 5.913217 3.216864 4.123757 4.163488 7.647545 1.384851 2.547959 7.155237 2.103187 1.554673 0.000000 3.209687 3.199665 3.442996 2.358055 2.399274 6.299155 5.105838 1.405995 4.538829 9.318038 2.566492 3.490477 2.564617 0.000000 2.864168 4.397946 2.392163 3.533996 3.039905 6.924101 4.144325 2.372702 5.104359 9.793600 2.944027 4.220406 3.642805 1.354025 0.000000 1.847014 5.068494 2.908322 4.820160 4.528730 6.499091 4.779165 2.896831 4.774593 9.154521 2.673956 4.121989 4.095451 2.549112 1.518688 0.000000 4.179782 5.571697 1.464797 4.106417 2.980478 8.424250 2.682180 3.769386 6.567470 11.254314 4.437533 5.704603 4.988341 2.489853 1.500697 2.527429 0.000000 4.734868 3.295498 4.040119 1.253430 1.256628 7.229523 5.272911 2.493886 5.567136 10.299420 3.890620 4.469953 3.170581 1.551992 2.596337 4.014136 3.057905 0.000000 4.242224 4.257240 8.581478 6.843918 7.729512 1.223383 10.497886 4.495494 1.362935 3.507692 3.677881 2.447618 3.710652 5.825921 6.386615 5.941063 7.867020 6.819543 0.000000 5.025823 5.245162 9.596694 8.082472 8.702558 2.428281 11.386153 5.687357 2.426206 2.619279 4.906741 3.792231 4.870821 6.917010 7.371153 6.825565 8.796316 7.928231 1.539182 0.000000 5.965897 7.840454 1.345763 5.839591 4.870532 10.345477 1.217293 5.870107 8.673139 13.229729 6.318702 7.746615 7.187187 4.663170 3.639135 4.120392 2.386516 5.028363 9.900001 10.873080 0.000000 6.280252 6.455714 10.876522 9.274735 10.060309 2.760980 12.737749 6.943985 3.696597 1.159819 6.078946 4.928790 6.104173 8.232843 8.702135 8.097113 10.151797 9.227069 2.484060 1.459630 12.168201 0.000000 6.766026 8.930824 2.357303 6.789025 6.161576 11.014730 2.424822 6.808624 9.548138 13.951455 7.070319 8.567451 8.175770 5.738731 4.731438 4.956094 3.721019 6.158837 10.688100 11.725201 1.509367 12.941872 0.000000 2.428146 4.112957 4.909470 4.358895 5.388169 4.287326 7.091823 2.141438 3.374445 7.485473 1.092414 2.264272 2.918789 3.042348 3.286988 2.917290 4.681568 4.296364 4.210034 5.540376 6.242787 6.557845 6.777994 0.000000 3.759424 3.076184 7.016972 4.768966 6.132814 2.358415 9.055613 2.787893 2.051250 5.778442 2.218328 1.091165 2.229309 4.181927 4.978292 4.892213 6.447434 5.014445 2.498883 4.015082 8.359313 4.893723 9.059011 2.455234 0.000000 2.374790 5.821424 3.021502 5.650886 4.968255 7.261111 4.494475 3.833560 5.430170 9.650677 3.635909 4.985595 4.938544 3.343434 2.147728 1.094621 2.631600 4.698824 6.590427 7.288332 3.992502 8.583564 4.887253 3.954475 5.832804 0.000000 2.424025 5.755955 2.772098 5.175640 5.160411 6.742040 4.848857 3.424271 5.308932 9.499370 2.990990 4.542988 4.695406 3.146436 2.165613 1.094881 2.946189 4.539016 6.351627 7.335266 3.963762 8.504071 4.479388 2.819776 5.126089 1.755961 0.000000 3.034816 3.294192 7.288953 5.911259 6.254763 3.171560 8.975019 3.439227 1.011338 5.108960 2.950290 2.113887 2.777920 4.518982 4.977904 4.644670 6.363202 5.560802 2.056358 2.523083 8.542700 3.956508 9.521177 3.891828 2.959797 5.132458 5.343040 0.000000 4.979621 5.493876 2.101151 3.614770 2.192695 8.863862 2.739051 4.009533 7.007026 11.774735 4.960596 6.068840 5.109726 2.608716 2.152851 3.474554 1.087912 2.566188 8.328721 9.295390 2.712376 10.664232 4.086609 5.236426 6.770331 3.667745 3.905484 6.814606 0.000000 4.353886 6.083937 2.077270 5.004333 3.548240 8.877592 2.555042 4.426321 6.888285 11.478307 4.990252 6.219061 5.547380 3.234230 2.156201 2.783055 1.095792 3.852090 8.199942 8.968517 2.599050 10.357579 4.011878 5.355660 7.066992 2.444861 3.355256 6.536226 1.776265 0.000000 4.621472 5.672113 9.312885 8.358555 8.765568 3.146433 11.043562 5.790411 2.696258 3.147539 4.901619 4.082786 5.178945 6.910873 7.169280 6.454275 8.542731 8.057145 2.174647 1.095833 10.546348 2.091926 11.386654 5.553439 4.484911 6.781456 6.975311 2.532959 9.137511 8.607582 0.000000 5.424423 4.972063 9.838526 8.028895 8.522040 3.129036 11.504642 5.814066 2.708654 3.147288 5.284572 4.071375 4.841388 6.979562 7.525710 7.147206 8.901446 7.847827 2.171361 1.096051 11.091889 2.091710 12.054216 6.054442 4.403680 7.572349 7.781463 2.551582 9.309365 9.031929 1.760317 0.000000 6.394140 9.061451 2.608576 7.200127 6.696961 10.686694 3.148874 6.815997 9.302203 13.517915 6.849788 8.394758 8.197751 5.897356 4.785332 4.668766 4.010009 6.564990 10.375076 11.374709 2.148481 12.541049 1.093322 6.493704 8.874442 4.548171 4.043954 9.292477 4.612046 4.232339 10.974715 11.783565 0.000000 7.006983 8.833805 2.654511 6.443877 6.126248 10.914992 3.105142 6.730069 9.591097 13.999557 7.036142 8.494145 8.086125 5.712713 4.896516 5.251525 4.032764 6.001652 10.695532 11.838278 2.143142 13.015062 1.094058 6.631999 8.872162 5.399729 4.685417 9.667293 4.251586 4.570296 11.588715 12.186377 1.763485 0.000000 7.740103 9.877143 3.283247 7.664583 6.866832 12.080083 2.579848 7.815552 10.565638 14.979203 8.119076 9.609915 9.169599 6.685599 5.669782 5.917617 4.517066 7.004747 11.724305 12.725991 2.138654 13.960464 1.089431 7.857431 10.126331 5.731122 5.494497 10.494496 4.779840 4.650618 12.357419 13.032099 1.787839 1.784565 0.000000 0.5381057 0.1002588 0.0892735 1 -1516.55827716 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 2.10D+02 4.76D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 4.85D+01 1.98D+00. 105 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 7.93D-01 1.10D-01. 105 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 4.75D-03 1.02D-02. 105 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 1.10D-05 4.30D-04. 96 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 1.33D-08 1.23D-05. 30 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 1.23D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 2.82D-14 1.00D-09 XBig12= 1.27D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 654 with 108 vectors. Isotropic polarizability for W= 0.000000 239.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20088.800S Tue Dec 2 17:43:35 2025 -19.06571 -19.06515 -14.38644 -14.38174 -14.34583 -10.32089 -10.31722 -10.30370 -10.26364 -10.25735 -10.25326 -10.24797 -10.24570 -10.23578 -10.22446 -10.22428 -10.20050 -10.19125 -7.94416 -5.90888 -5.90614 -5.89873 -1.09693 -1.06292 -1.05580 -1.01029 -1.00206 -0.98531 -0.94474 -0.91591 -0.91311 -0.83242 -0.80747 -0.79098 -0.76582 -0.73139 -0.69023 -0.68022 -0.63444 -0.60816 -0.60246 -0.56217 -0.55306 -0.53012 -0.51614 -0.50617 -0.49645 -0.49096 -0.48809 -0.48220 -0.47643 -0.46773 -0.45326 -0.44503 -0.43878 -0.43249 -0.42064 -0.41953 -0.41306 -0.40567 -0.39786 -0.39517 -0.38764 -0.38193 -0.37738 -0.36920 -0.36620 -0.36149 -0.35853 -0.34288 -0.33804 -0.33254 -0.30253 -0.30074 -0.29426 -0.28242 -0.27482 -0.26145 -0.24172 -0.22752 -0.22382 -0.21727 -0.20584 -0.02590 -0.00138 0.01227 0.01872 0.02358 0.02924 0.03229 0.06236 0.09358 0.09856 0.10702 0.10983 0.11670 0.12444 0.13481 0.14235 0.15105 0.15924 0.16690 0.17253 0.17756 0.18085 0.18527 0.19226 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1.47105 1.48382 1.50244 1.50786 1.52108 1.52804 1.54379 1.55473 1.57297 1.59369 1.62818 1.64835 1.66114 1.66521 1.67163 1.67541 1.68777 1.71024 1.72068 1.72900 1.73868 1.74451 1.75053 1.76203 1.76272 1.77860 1.79485 1.79783 1.81274 1.82125 1.82553 1.84161 1.84612 1.84837 1.86162 1.86203 1.88154 1.88478 1.89722 1.90014 1.91825 1.92499 1.93338 1.93482 1.94892 1.95165 1.96532 1.97141 1.97693 1.98602 1.98917 2.00989 2.02569 2.02595 2.03875 2.04314 2.04900 2.05613 2.06714 2.07099 2.07965 2.09589 2.10191 2.11992 2.12297 2.14438 2.15586 2.16716 2.20096 2.22491 2.23898 2.24136 2.24753 2.25374 2.26399 2.26925 2.28301 2.30303 2.30943 2.32220 2.32992 2.37586 2.39350 2.40179 2.41754 2.44255 2.45389 2.48016 2.48656 2.49777 2.52450 2.52946 2.53642 2.56534 2.57624 2.58269 2.58885 2.60517 2.61525 2.61713 2.63646 2.64922 2.65762 2.67168 2.67735 2.68682 2.71591 2.72192 2.73543 2.75229 2.75926 2.76548 2.76751 2.79090 2.82506 2.83196 2.85385 2.87354 2.87905 2.89222 2.89594 2.90364 2.92035 2.93571 2.94907 2.96591 2.97428 3.00372 3.02092 3.05722 3.09322 3.09622 3.11473 3.12605 3.15325 3.22775 3.24765 3.27118 3.29847 3.31637 3.34038 3.36260 3.41032 3.41776 3.44499 3.44661 3.45096 3.48685 3.50824 3.90216 3.94240 4.01599 4.01692 4.06944 4.11464 4.12463 4.13395 4.16805 4.21952 4.23563 4.24894 4.31858 4.35571 4.37658 4.46755 4.48975 4.52013 4.58563 4.62736 4.68826 4.74024 4.95125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.065837 -0.508699 -0.471053 -0.633840 -0.634990 -0.528765 -0.518509 -0.480958 -0.509418 -0.521140 -0.062892 -0.061810 0.581838 0.206638 0.011665 -0.390010 -0.000166 0.481641 0.609781 -0.344367 0.602533 0.378155 -0.388607 0.168967 0.177638 0.156658 0.169161 0.308344 0.139900 0.120719 0.214474 0.215931 0.151453 0.154757 0.139134 -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 22 23 S O O O O O O N N N C C C C C C C C C C C C C 0.065837 -0.508699 -0.471053 -0.633840 -0.634990 -0.528765 -0.518509 -0.480958 -0.201074 -0.521140 0.106075 0.115828 0.581838 0.206638 0.011665 -0.064192 0.260453 0.481641 0.609781 0.086038 0.602533 0.378155 0.056737 -1.00000 309.640 -10.364 224.071 30.329 -2.291 185.134 327.398 -19.160 266.613 48.310 -1.434 245.458 -13.6278 -5.1702 0.0019 0.0019 0.0021 4.1727 14.7392 17.6862 24.8798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5623 17.3881 24.6969 27.9774 36.4809 43.9388 52.2778 55.8002 65.1548 87.7984 110.2029 124.3064 144.9617 149.5428 161.7863 179.0282 197.2814 222.3571 243.2575 274.9711 285.9313 322.8945 351.5406 374.3146 395.7398 425.4882 435.5231 450.7014 474.8054 492.3600 506.0774 548.1008 601.6934 603.7939 604.1676 621.4403 651.1344 696.9692 727.9813 738.2828 761.5681 789.6946 790.9953 819.7315 885.4662 893.9605 923.8671 935.0915 949.3687 961.9175 972.9855 989.3911 1005.0555 1038.1474 1043.8576 1063.1002 1076.1742 1141.6550 1174.2182 1180.5208 1205.7472 1224.5203 1231.5589 1239.9637 1250.8002 1263.2044 1271.4267 1299.1461 1313.2426 1335.3805 1362.7197 1370.0790 1375.3601 1399.5777 1411.5607 1449.6456 1463.5099 1472.0233 1477.9630 1516.8431 1556.6414 1676.3003 1720.4569 1770.1304 1788.8679 1841.8781 2380.4873 3055.7437 3060.2891 3066.7610 3068.0267 3101.6267 3104.9351 3109.9896 3135.8036 3137.3642 3172.4989 3179.1075 3618.9616 8.1030 7.7652 5.7890 3.0227 9.2885 1.8125 2.9785 3.7755 7.6567 7.3931 11.0041 9.8136 5.9670 4.8170 4.3715 5.3216 10.5715 7.1346 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