Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 25-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 39 39 (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 286.1814999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;6;7;8;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8411,2.3219,.3282;5.1344,1.3293,-.5091;5.4971,-.7847,.2844;-3.0735,.2769,.0428;-5.8749,-.1788,-.2631;1.3602,-1.4152,-.2863;-.901,-.5647,-.1206;-1.3042,1.7788,.2772;-3.5773,-1.0843,-.1705;-3.9492,1.3605,-.4235;-5.0178,-1.2064,.3257;-5.3758,1.1512,.083;-1.6938,.5101,.0678;.439,-.3524,-.0983;.9395,.9364,.1133;.7877,-2.7373,-.5033;.0284,1.9636,.2949;2.7184,-1.1671,-.2591;2.3975,1.1963,.142;3.2904,.0275,-.0642;.5833,-3.4748,.804;4.7507,.1133,-.0653;-2.9775,-1.8197,.3797;-3.5184,-1.3344,-1.2374;-3.9349,1.391,-1.5205;-3.6175,2.3411,-.0628;-5.408,-2.1945,.0582;-5.0483,-1.135,1.4203;-5.4164,1.294,1.1702;-6.0311,1.9064,-.3643;-6.8233,-.2859,.0956;-.1513,-2.6965,-1.0692;1.4669,-3.3297,-1.1306;.3406,2.9888,.4639;3.3098,-2.0636,-.4174;1.5268,-3.5832,1.3494;-.1191,-2.9445,1.4553;.1824,-4.476,.6177;-6.1755,-.3227,-1.2165; g16 Output=mol.log NProcShared=48 Mem=64Gb 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 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 19 20 21 21 21 19 22 22 9 10 13 11 12 31 39 14 16 18 13 14 13 17 11 23 24 12 25 26 27 28 29 30 15 17 19 21 32 33 34 20 35 20 22 36 37 38 1.2241 1.3501 1.2189 1.467 1.4692 1.3995 1.4619 1.4621 1.0196 1.01 1.419 1.457 1.3809 1.3488 1.3569 1.3436 1.3455 1.5285 1.0969 1.0974 1.5282 1.0975 1.0962 1.0955 1.0974 1.0973 1.0954 1.3987 1.385 1.4813 1.5148 1.0971 1.0981 1.0849 1.3387 1.0856 1.4852 1.4628 1.0952 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 9 10 11 11 11 12 12 31 14 14 16 13 13 4 4 4 11 11 23 4 4 4 12 12 25 5 5 5 9 9 27 5 5 5 10 10 29 4 4 7 6 6 7 14 14 17 6 6 6 21 21 32 8 8 15 6 6 20 1 1 15 18 18 19 16 16 16 36 36 37 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 31 31 31 39 39 39 11 11 11 31 31 31 39 39 39 16 16 18 18 14 14 14 18 18 18 14 14 16 16 14 14 13 13 17 17 13 13 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 7 7 14 14 19 19 14 14 17 17 6 6 6 32 32 32 33 33 33 6 6 35 35 1 1 15 15 18 18 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 14 14 13 13 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 11 23 24 11 23 24 12 25 26 12 25 26 7 8 7 8 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 15 7 15 21 32 33 21 32 33 20 35 20 35 4 8 6 15 4 7 15 34 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 17 19 17 19 8 34 8 34 1 20 1 20 36 37 38 36 37 38 36 37 38 19 22 19 22 18 22 18 22 2 3 2 3 -49.172 -168.3411 72.637 159.7032 40.5341 -78.4878 49.2236 -72.3368 168.6969 -159.1513 79.2882 -39.6781 0.4379 -179.5351 -150.0156 30.0114 -59.5224 179.8634 62.8755 -179.5215 59.8643 -57.1236 77.4048 -43.2094 -160.1973 59.557 -62.85 -179.8669 179.5569 57.1499 -59.867 -77.3646 160.2284 43.2115 0.0144 -179.977 179.9556 -0.0359 -89.9987 34.4271 150.2771 90.0623 -145.5119 -29.6618 0.033 -179.9049 179.9698 0.0318 -179.9813 -0.0116 -179.9843 0.007 179.9835 0.0138 -0.012 179.9865 53.3375 173.8931 -68.8808 174.7758 -64.6686 52.5575 -67.9812 52.5744 169.8004 -53.3938 68.8441 -173.8836 67.543 -170.2191 -52.9469 -175.7322 -53.4944 63.7779 179.9856 0.0103 -0.006 -179.9812 0.0089 -179.9895 179.9842 -0.0142 -179.921 0.0186 0.1046 -179.9559 -58.3379 61.8105 -178.2329 176.1505 -63.701 56.2556 62.0204 -177.8311 -57.8745 -0.0022 179.9953 179.9304 -0.072 179.9164 -0.081 -0.0229 179.9797 150.015 -29.9984 -29.9875 149.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 39 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00191 0.00304 0.00528 0.00574 0.00654 0.00957 0.01126 0.01262 0.01542 0.01613 0.01712 0.01862 0.02075 0.02125 0.02173 0.02386 0.02437 0.02533 0.02769 0.03455 0.04250 0.04273 0.04496 0.04733 0.04921 0.05038 0.05126 0.05352 0.05431 0.05559 0.05666 0.05822 0.06007 0.06242 0.06880 0.07758 0.08059 0.08149 0.08644 0.08786 0.09291 0.09653 0.09735 0.11859 0.12212 0.12686 0.12895 0.15063 0.15871 0.15942 0.15987 0.16009 0.16422 0.16757 0.21779 0.22258 0.22928 0.23035 0.23648 0.24335 0.24553 0.24698 0.25112 0.25231 0.25726 0.26052 0.26918 0.28194 0.30437 0.30618 0.30998 0.32252 0.33289 0.33722 0.33864 0.33941 0.33944 0.33989 0.34037 0.34129 0.34142 0.34188 0.34209 0.34228 0.34267 0.34308 0.34504 0.35055 0.35299 0.35407 0.36172 0.36750 0.37339 0.41519 0.42515 0.44749 0.44861 0.45640 0.46643 0.47052 0.49292 0.51701 0.54033 0.55516 0.56069 0.56619 0.59424 0.66290 0.87726 0.92519 -1.06789215e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.34642 2.37126 2.38935 2.75045 2.75199 2.59561 2.86048 2.86104 1.93497 1.93837 2.59896 2.79058 2.59550 2.52946 2.53404 2.56811 2.50681 2.88365 2.05643 2.07678 2.88316 2.07694 2.05641 2.06056 2.06123 2.06118 2.06045 2.66774 2.64587 2.79725 2.88738 2.05994 2.06375 2.05518 2.58306 2.04853 2.77335 2.92545 2.06755 2.06549 2.06786 2.00185 2.13920 2.13979 1.96678 1.91002 1.91302 1.91183 1.91409 1.84408 2.11613 2.07412 2.09222 2.03478 2.01894 1.92745 1.90710 1.92053 1.90024 1.92226 1.88558 1.92730 1.91934 1.90444 1.92267 1.90244 1.88703 1.91916 1.87382 1.85687 1.95058 1.94462 1.91512 1.91894 1.85744 1.87358 1.94406 1.95119 1.91496 2.04987 2.03347 2.19983 2.06824 2.07043 2.14452 1.99800 2.15948 2.12571 1.96676 1.87718 1.86230 1.93336 1.93447 1.88619 2.17027 2.04761 2.06531 2.21343 2.01897 2.05077 2.08773 2.21172 1.98372 2.06504 2.01975 2.19838 1.93879 1.93506 1.91386 1.89568 1.88855 1.89062 2.21676 2.05578 2.01062 -1.00392 -3.09368 1.12190 2.20943 0.11967 -1.94794 1.00421 -1.12122 3.09491 -2.20916 1.94859 -0.11846 -0.03674 3.10924 -3.10094 0.04504 -0.94157 -3.06718 1.16651 -3.07325 1.08432 -0.96518 1.19517 -0.93045 -2.97994 0.94183 -1.16580 3.06791 3.07249 0.96487 -1.08461 -1.19431 2.98125 0.93178 -0.03712 3.10653 -3.13812 0.00553 -1.48887 0.64696 2.66733 1.61172 -2.53564 -0.51526 -0.00836 3.13837 -3.10993 0.03680 -3.13572 0.00102 -3.13406 0.00538 3.13133 -0.00544 0.00369 -3.13835 0.93738 3.01659 -1.11701 3.03127 -1.17270 0.97688 -1.18742 0.89180 3.04138 -0.93757 1.11705 -3.01674 1.18590 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2.50681 2.88365 2.05643 2.07678 2.88316 2.07694 2.05641 2.06056 2.06123 2.06118 2.06045 2.66774 2.64587 2.79725 2.88738 2.05994 2.06375 2.05518 2.58306 2.04853 2.77335 2.92545 2.06755 2.06549 2.06786 2.00185 2.13921 2.13979 1.96677 1.91002 1.91302 1.91183 1.91409 1.84408 2.11613 2.07412 2.09222 2.03478 2.01894 1.92745 1.90710 1.92053 1.90024 1.92226 1.88558 1.92730 1.91934 1.90444 1.92266 1.90244 1.88703 1.91916 1.87382 1.85687 1.95058 1.94462 1.91513 1.91895 1.85745 1.87358 1.94406 1.95119 1.91496 2.04987 2.03347 2.19983 2.06824 2.07043 2.14452 1.99800 2.15948 2.12571 1.96676 1.87718 1.86230 1.93336 1.93447 1.88619 2.17027 2.04761 2.06531 2.21343 2.01897 2.05078 2.08773 2.21172 1.98372 2.06504 2.01975 2.19838 1.93879 1.93506 1.91386 1.89568 1.88855 1.89062 2.21676 2.05578 2.01062 -1.00392 -3.09368 1.12190 2.20943 0.11967 -1.94794 1.00421 -1.12122 3.09491 -2.20917 1.94859 -0.11846 -0.03675 3.10924 -3.10095 0.04504 -0.94157 -3.06718 1.16651 -3.07326 1.08432 -0.96518 1.19516 -0.93045 -2.97994 0.94183 -1.16580 3.06791 3.07249 0.96487 -1.08461 -1.19431 2.98125 0.93178 -0.03712 3.10653 -3.13812 0.00553 -1.48887 0.64696 2.66733 1.61172 -2.53564 -0.51527 -0.00836 3.13837 -3.10993 0.03680 -3.13571 0.00102 -3.13406 0.00538 3.13133 -0.00544 0.00369 -3.13835 0.93738 3.01659 -1.11701 3.03127 -1.17270 0.97689 -1.18742 0.89180 3.04138 -0.93757 1.11705 -3.01674 1.18590 -3.04267 -0.89327 -3.02947 -0.97486 1.17454 3.13274 -0.01051 -0.00670 3.13324 0.00189 -3.13925 -3.13807 0.00397 -3.12111 0.01602 0.01871 -3.12735 -1.04027 1.06936 -3.12694 3.13900 -1.03455 1.05234 1.04536 -3.12819 -1.04130 0.01479 -3.12077 -3.13202 0.01561 3.11965 -0.02867 -0.01710 3.11777 3.08499 -0.05003 -0.05003 3.09814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000047 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.115302e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 19 20 21 21 21 19 22 22 9 10 13 11 12 31 39 14 16 18 13 14 13 17 11 23 24 12 25 26 27 28 29 30 15 17 19 21 32 33 34 20 35 20 22 36 37 38 1.2417 1.2548 1.2644 1.4555 1.4563 1.3735 1.5137 1.514 1.0239 1.0257 1.3753 1.4767 1.3735 1.3385 1.341 1.359 1.3265 1.526 1.0882 1.099 1.5257 1.0991 1.0882 1.0904 1.0908 1.0907 1.0903 1.4117 1.4001 1.4802 1.5279 1.0901 1.0921 1.0876 1.3669 1.084 1.4676 1.5481 1.0941 1.093 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 9 10 11 11 11 12 12 31 14 14 16 13 13 4 4 4 11 11 23 4 4 4 12 12 25 5 5 5 9 9 27 5 5 5 10 10 29 4 4 7 6 6 7 14 14 17 6 6 6 21 21 32 8 8 15 6 6 20 1 1 15 18 18 19 16 16 16 36 36 37 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 10 13 13 12 31 39 31 39 39 16 18 18 14 17 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 8 8 7 15 15 17 19 19 21 32 33 32 33 33 15 34 34 20 35 35 15 20 20 19 22 22 36 37 38 37 38 38 3 20 20 114.6977 122.5674 122.6008 112.6879 109.4363 109.608 109.5396 109.6693 105.6579 121.2455 118.8385 119.8753 116.5845 115.6768 110.4348 109.2688 110.0383 108.8756 110.1375 108.0359 110.4261 109.9698 109.1164 110.1606 109.0016 108.1186 109.9598 107.3619 106.391 111.7601 111.4186 109.7286 109.9474 106.4237 107.3484 111.3867 111.7951 109.7189 117.4491 116.5091 126.0412 118.5013 118.6266 122.872 114.4769 123.7288 121.7942 112.6869 107.5544 106.7017 110.7736 110.8369 108.0705 124.3471 117.3193 118.3335 126.82 115.6786 117.5007 119.6181 126.7223 113.659 118.3182 115.723 125.9578 111.0848 110.8708 109.6561 108.6147 108.2061 108.3245 127.011 117.7877 115.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 31 31 31 39 39 39 11 11 11 31 31 31 39 39 39 16 16 18 18 14 14 14 18 18 18 14 14 16 16 14 14 13 13 17 17 13 13 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 7 7 14 14 19 19 14 14 17 17 6 6 6 32 32 32 33 33 33 6 6 35 35 1 1 15 15 18 18 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 14 14 13 13 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 11 23 24 11 23 24 12 25 26 12 25 26 7 8 7 8 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 15 7 15 21 32 33 21 32 33 20 35 20 35 4 8 6 15 4 7 15 34 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 17 19 17 19 8 34 8 34 1 20 1 20 36 37 38 36 37 38 36 37 38 19 22 19 22 18 22 18 22 2 3 2 -57.5203 -177.2548 64.2801 126.5909 6.8564 -111.6087 57.537 -64.2412 177.3254 -126.5757 111.6461 -6.7873 -2.1052 178.1462 -177.6709 2.5805 -53.948 -175.7366 66.8358 -176.0845 62.1269 -55.3007 68.4779 -53.3107 -170.7382 53.9627 -66.7955 175.7783 176.041 55.2827 -62.1435 -68.4288 170.813 53.3868 -2.1266 177.9913 -179.8012 0.3167 -85.306 37.0679 152.8268 92.3448 -145.2813 -29.5224 -0.4787 179.8156 -178.186 2.1083 -179.6633 0.0585 -179.5684 0.3084 179.4122 -0.3119 0.2112 -179.8144 53.7077 172.8382 -63.9999 173.6789 -67.1906 55.9714 -68.0342 51.0963 174.2583 -53.7186 64.002 -172.8465 67.9468 -174.3325 -51.181 -173.5762 -55.8556 67.2959 179.4929 -0.6019 -0.3838 179.5214 0.1086 -179.8656 -179.7986 0.2272 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 286.1814999999998 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6.694233 8.432735 7.385611 9.690177 8.425814 6.674579 7.670824 0.000000 0.6574876 0.1430064 0.1206815 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 8 8 8 7 7 7 7 7 6 6 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 1 1 1 1 -0.008858265 0.021612847 0.008339391 -0.005477169 -0.065316874 0.017132097 0.017512864 -0.041781003 0.013046418 0.013038884 0.004913115 0.008803013 -0.037632684 -0.003812531 0.018513285 -0.040973561 0.029126142 -0.004436813 0.012247784 -0.002903275 0.000068784 0.015413968 0.005155610 -0.000436508 0.001038366 0.004715783 -0.003714453 -0.003194606 -0.003768907 0.000689653 0.017501625 -0.032601237 0.002371953 0.006848487 0.037157110 -0.005364441 -0.009527518 -0.018468183 -0.004486656 -0.001339057 -0.012393145 0.000648162 0.026618143 0.000259491 0.000355601 0.006778727 -0.021360604 -0.007457058 -0.027932336 0.003266740 0.000274256 -0.017447776 -0.027917985 -0.002727732 0.012423510 -0.008136401 -0.003948131 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0.97848 0.99281 1.00131 1.00613 1.01190 1.02004 1.03463 1.03841 1.04327 1.05386 1.07335 1.08741 1.09588 1.11952 1.13175 1.14723 1.17381 1.18739 1.20831 1.21252 1.22137 1.22739 1.24131 1.24315 1.26856 1.27699 1.28704 1.31031 1.34201 1.35632 1.35995 1.36747 1.38613 1.40033 1.40605 1.41633 1.42222 1.43941 1.44479 1.45734 1.47752 1.48513 1.50370 1.50612 1.52253 1.55374 1.56033 1.58236 1.61091 1.61928 1.63444 1.64552 1.67060 1.68813 1.70601 1.71048 1.71098 1.71747 1.72852 1.74425 1.75137 1.76519 1.77384 1.78218 1.78775 1.81026 1.81566 1.82859 1.84297 1.84996 1.85166 1.86187 1.86262 1.87484 1.88245 1.88959 1.89914 1.91171 1.91504 1.91579 1.92987 1.93765 1.93988 1.95622 1.96144 1.96820 1.99411 2.01963 2.04210 2.04718 2.05153 2.05449 2.05766 2.06546 2.07421 2.08220 2.10287 2.10396 2.11526 2.11687 2.13690 2.14339 2.15215 2.16163 2.16495 2.17224 2.17561 2.18240 2.20118 2.21577 2.23703 2.25294 2.26904 2.26956 2.28073 2.28834 2.29820 2.30659 2.31813 2.33004 2.33434 2.33831 2.34293 2.35497 2.36130 2.37513 2.39442 2.43152 2.43379 2.43612 2.44664 2.45802 2.46922 2.48900 2.50511 2.52191 2.53632 2.54010 2.54988 2.55023 2.56774 2.59122 2.61234 2.61626 2.62801 2.63605 2.65050 2.66262 2.67004 2.68464 2.68596 2.69566 2.71153 2.73118 2.74498 2.74999 2.76198 2.76953 2.78426 2.78762 2.79650 2.80410 2.80852 2.82338 2.82815 2.83899 2.84135 2.86390 2.88127 2.89579 2.91213 2.92266 2.93220 2.94058 2.97477 2.98531 2.99504 3.02381 3.07235 3.11540 3.16233 3.16879 3.20481 3.24184 3.24923 3.26470 3.26858 3.28933 3.29616 3.30936 3.33351 3.34138 3.40667 3.40993 3.45941 3.46275 3.46505 3.48131 3.53061 3.54287 3.58344 3.64090 3.90841 3.99904 4.08415 4.10351 4.12139 4.17338 4.23085 4.25399 4.32208 4.33595 4.38123 4.40813 4.45778 4.48567 4.51033 4.55336 4.59409 4.62767 4.66341 4.67328 4.71585 4.89223 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 36 37 38 39 O O O N N N N N C 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 H H H H H -0.588989 -0.647101 -0.666651 -0.512348 -0.478507 -0.531416 -0.615206 -0.538559 -0.064205 -0.059805 -0.095268 -0.095178 0.721065 0.540766 -0.022108 -0.063510 0.106421 0.102117 0.346916 -0.089130 -0.322800 0.483425 0.184282 0.152107 0.150871 0.181500 0.188298 0.190304 0.189959 0.188238 0.381888 0.143918 0.134245 0.123486 0.137590 0.122467 0.126344 0.123057 0.371519 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -53.5568 -8.6800 -1.2775 54.2707 -107.0203 -128.8805 -121.2681 -10.4384 -13.6182 -1.1356 12.0360 -9.8242 -2.2118 -10.4384 -13.6182 -1.1356 -1666.6098 -36.1361 11.2002 -85.9499 -71.0264 -14.5010 -14.1791 7.3265 -4.9306 -6.0813 -6998.1680 -1945.3651 -287.2754 32.9811 -556.4493 -70.5096 28.6815 -143.6303 28.8830 -1868.3641 -1330.3693 -379.9135 -22.0899 -78.5527 13.8710 0 -1043.2161567 3.28E-9 2.809E-6 8.948443,-7.3040329,-1.64441,-7.760697,-10.1248228,-0.8442641 C01 [X(C14H17N5O3)] -21.0708797 -3.4149737 -0.5025913 -0.000000896 0.000001852 -0.000005153 -0.000000224 0.000002877 -0.000008319 0.000000689 0.000002854 -0.000008086 -0.000001175 -0.000001369 0.000002489 0.000000337 -0.000001594 0.000006030 -0.000000089 0.000000848 -0.000003168 -0.000000163 -0.000000105 -0.000000118 -0.000001267 -0.000000384 0.000000287 -0.000000405 -0.000000821 0.000003199 -0.000001373 -0.000001305 0.000003650 0.000000879 -0.000002031 0.000005151 -0.000000541 -0.000002222 0.000005257 -0.000000717 -0.000000095 0.000000337 -0.000000627 0.000000877 -0.000001556 -0.000000635 0.000000888 -0.000002977 0.000000538 0.000000970 -0.000002182 -0.000001254 0.000000538 -0.000001455 0.000000641 0.000001799 -0.000004736 -0.000000311 0.000001330 -0.000004659 -0.000000508 0.000002034 -0.000005590 0.000002560 0.000000669 -0.000001655 0.000000123 0.000002906 -0.000007721 -0.000000356 -0.000000867 0.000002342 -0.000002077 -0.000001392 0.000003838 -0.000003065 -0.000001607 0.000004351 -0.000001773 -0.000001177 0.000003032 0.000000891 -0.000001796 0.000005364 0.000001968 -0.000001350 0.000004335 0.000001298 -0.000001439 0.000004641 -0.000000644 -0.000002191 0.000006146 0.000001154 -0.000002340 0.000007073 -0.000000377 0.000000377 -0.000001168 0.000000203 0.000001103 -0.000003285 -0.000001435 0.000000620 -0.000002069 0.000000465 0.000001918 -0.000005598 0.000003472 0.000001175 -0.000002772 0.000002885 0.000000390 -0.000000653 0.000002802 0.000000563 -0.000001170 -0.000000993 -0.000002504 0.000006568 286.1814999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;6;7;8;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7376,2.4398,.3203;5.3481,1.1423,.3397;5.2712,-1.1075,.2127;-3.0694,.2927,-.5398;-5.7541,-.2356,.2397;1.2641,-1.3765,-.2578;-.914,-.5487,-.3997;-1.3394,1.8104,-.2183;-3.6212,-1.0352,-.7645;-4.0447,1.3731,-.5886;-4.7157,-1.3369,.2552;-5.1505,1.1389,.4361;-1.7235,.5172,-.3827;.3956,-.3103,-.2378;.9209,.9866,-.0505;.7735,-2.7614,-.4058;-.0376,2.0071,-.056;2.6065,-1.1407,-.0885;2.3612,1.2704,.1401;3.2083,.0728,.0958;.3639,-3.3871,.9267;4.7501,.0444,.2315;-2.83,-1.7751,-.6609;-4.0238,-1.1081,-1.7844;-4.4731,1.4468,-1.5981;-3.5461,2.3137,-.3631;-5.2299,-2.2721,.0315;-4.3168,-1.3695,1.2698;-4.7604,1.1618,1.4545;-5.957,1.8657,.3347;-6.449,-.4122,.9707;-.0685,-2.7398,-1.0978;1.5799,-3.332,-.8713;.299,3.0322,.081;3.2438,-2.0173,-.11;1.2062,-3.4138,1.6244;-.4524,-2.8242,1.3866;.0237,-4.414,.762;-6.271,-.2623,-.6459; Gaussian 16 GINC-MILES GMALLOCI 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 0 0 0 0 286.1814999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;6;7;8;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7376,2.4398,.3203;5.3481,1.1423,.3397;5.2712,-1.1075,.2127;-3.0694,.2927,-.5398;-5.7541,-.2356,.2397;1.2641,-1.3765,-.2578;-.914,-.5487,-.3997;-1.3394,1.8104,-.2183;-3.6212,-1.0352,-.7645;-4.0447,1.3731,-.5886;-4.7157,-1.3369,.2552;-5.1505,1.1389,.4361;-1.7235,.5172,-.3827;.3956,-.3103,-.2378;.9209,.9866,-.0505;.7735,-2.7614,-.4058;-.0376,2.0071,-.056;2.6065,-1.1407,-.0885;2.3612,1.2704,.1401;3.2083,.0728,.0958;.3639,-3.3871,.9267;4.7501,.0444,.2315;-2.83,-1.7751,-.6609;-4.0238,-1.1081,-1.7844;-4.4731,1.4468,-1.5981;-3.5461,2.3137,-.3631;-5.2299,-2.2721,.0315;-4.3168,-1.3695,1.2698;-4.7604,1.1618,1.4545;-5.957,1.8657,.3347;-6.449,-.4122,.9707;-.0685,-2.7398,-1.0978;1.5799,-3.332,-.8713;.299,3.0322,.081;3.2438,-2.0173,-.11;1.2062,-3.4138,1.6244;-.4524,-2.8242,1.3866;.0237,-4.414,.762;-6.271,-.2623,-.6459; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 19 20 21 21 21 19 22 22 9 10 13 11 12 31 39 14 16 18 13 14 13 17 11 23 24 12 25 26 27 28 29 30 15 17 19 21 32 33 34 20 35 20 22 36 37 38 1.2417 1.2548 1.2644 1.4555 1.4563 1.3735 1.5137 1.514 1.0239 1.0257 1.3753 1.4767 1.3735 1.3385 1.341 1.359 1.3265 1.526 1.0882 1.099 1.5257 1.0991 1.0882 1.0904 1.0908 1.0907 1.0903 1.4117 1.4001 1.4802 1.5279 1.0901 1.0921 1.0876 1.3669 1.084 1.4676 1.5481 1.0941 1.093 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 9 10 11 11 11 12 12 31 14 14 16 13 13 4 4 4 11 11 23 4 4 4 12 12 25 5 5 5 9 9 27 5 5 5 10 10 29 4 4 7 6 6 7 14 14 17 6 6 6 21 21 32 8 8 15 6 6 20 1 1 15 18 18 19 16 16 16 36 36 37 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 10 13 13 12 31 39 31 39 39 16 18 18 14 17 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 8 8 7 15 15 17 19 19 21 32 33 32 33 33 15 34 34 20 35 35 15 20 20 19 22 22 36 37 38 37 38 38 3 20 20 114.6977 122.5674 122.6008 112.6879 109.4363 109.608 109.5396 109.6693 105.6579 121.2455 118.8385 119.8753 116.5845 115.6768 110.4348 109.2688 110.0383 108.8756 110.1375 108.0359 110.4261 109.9698 109.1164 110.1606 109.0016 108.1186 109.9598 107.3619 106.391 111.7601 111.4186 109.7286 109.9474 106.4237 107.3484 111.3867 111.7951 109.7189 117.4491 116.5091 126.0412 118.5013 118.6266 122.872 114.4769 123.7288 121.7942 112.6869 107.5544 106.7017 110.7736 110.8369 108.0705 124.3471 117.3193 118.3335 126.82 115.6786 117.5007 119.6181 126.7223 113.659 118.3182 115.723 125.9578 111.0848 110.8708 109.6561 108.6147 108.2061 108.3245 127.011 117.7877 115.2001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 31 31 31 39 39 39 11 11 11 31 31 31 39 39 39 16 16 18 18 14 14 14 18 18 18 14 14 16 16 14 14 13 13 17 17 13 13 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 7 7 14 14 19 19 14 14 17 17 6 6 6 32 32 32 33 33 33 6 6 35 35 1 1 15 15 18 18 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 14 14 13 13 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 11 23 24 11 23 24 12 25 26 12 25 26 7 8 7 8 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 15 7 15 21 32 33 21 32 33 20 35 20 35 4 8 6 15 4 7 15 34 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 17 19 17 19 8 34 8 34 1 20 1 20 36 37 38 36 37 38 36 37 38 19 22 19 22 18 22 18 22 2 3 2 3 -57.5203 -177.2548 64.2801 126.5909 6.8564 -111.6087 57.537 -64.2412 177.3254 -126.5757 111.6461 -6.7873 -2.1052 178.1462 -177.6709 2.5805 -53.948 -175.7366 66.8358 -176.0845 62.1269 -55.3007 68.4779 -53.3107 -170.7382 53.9627 -66.7955 175.7783 176.041 55.2827 -62.1435 -68.4288 170.813 53.3868 -2.1266 177.9913 -179.8012 0.3167 -85.306 37.0679 152.8268 92.3448 -145.2813 -29.5224 -0.4787 179.8156 -178.186 2.1083 -179.6633 0.0585 -179.5684 0.3084 179.4122 -0.3119 0.2112 -179.8144 53.7077 172.8382 -63.9999 173.6789 -67.1906 55.9714 -68.0342 51.0963 174.2583 -53.7186 64.002 -172.8465 67.9468 -174.3325 -51.181 -173.5762 -55.8556 67.2959 179.4929 -0.6019 -0.3838 179.5214 0.1086 -179.8656 -179.7986 0.2272 -178.8264 0.9177 1.0721 -179.1838 -59.6033 61.2696 -179.1606 179.8517 -59.2754 60.2944 59.8948 -179.2322 -59.6624 0.8473 -178.8064 -179.4517 0.8945 178.7425 -1.6429 -0.98 178.6347 176.7572 -2.866 -2.8662 177.5105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00171 0.00263 0.00307 0.00516 0.00549 0.00835 0.00859 0.00910 0.01235 0.01309 0.01438 0.01816 0.01869 0.02015 0.02306 0.02384 0.02534 0.02707 0.03288 0.03968 0.03986 0.04120 0.04297 0.04330 0.04394 0.04437 0.04447 0.04501 0.04684 0.04789 0.04903 0.05802 0.05868 0.05926 0.06149 0.06934 0.07319 0.07551 0.07771 0.08283 0.08417 0.08751 0.09439 0.10528 0.11486 0.11874 0.12006 0.12102 0.12434 0.12490 0.13446 0.16327 0.16869 0.18394 0.18904 0.19014 0.19204 0.20179 0.20586 0.20853 0.21145 0.21529 0.22328 0.22571 0.23663 0.24020 0.24342 0.25405 0.25923 0.26007 0.27633 0.27973 0.28304 0.29048 0.30780 0.31636 0.32164 0.32693 0.33918 0.33993 0.34142 0.34358 0.34433 0.34809 0.34911 0.34931 0.35350 0.35409 0.35425 0.35845 0.35964 0.36023 0.36409 0.37543 0.39547 0.39622 0.42329 0.42608 0.42951 0.43437 0.45401 0.49336 0.50553 0.52553 0.56377 0.56767 0.57465 0.60797 0.74906 0.75682 Angle between quadratic step and forces= 63.07 degrees. 1 2 0.00000615 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 R36 R37 R38 R39 R40 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.34642 2.37126 2.38935 2.75045 2.75199 2.59561 2.86048 2.86104 1.93497 1.93837 2.59896 2.79058 2.59550 2.52946 2.53404 2.56811 2.50681 2.88365 2.05643 2.07678 2.88316 2.07694 2.05641 2.06056 2.06123 2.06118 2.06045 2.66774 2.64587 2.79725 2.88738 2.05994 2.06375 2.05518 2.58306 2.04853 2.77335 2.92545 2.06755 2.06549 2.06786 2.00185 2.13920 2.13979 1.96678 1.91002 1.91302 1.91183 1.91409 1.84408 2.11613 2.07412 2.09222 2.03478 2.01894 1.92745 1.90710 1.92053 1.90024 1.92226 1.88558 1.92730 1.91934 1.90444 1.92267 1.90244 1.88703 1.91916 1.87382 1.85687 1.95058 1.94462 1.91512 1.91894 1.85744 1.87358 1.94406 1.95119 1.91496 2.04987 2.03347 2.19983 2.06824 2.07043 2.14452 1.99800 2.15948 2.12571 1.96676 1.87718 1.86230 1.93336 1.93447 1.88619 2.17027 2.04761 2.06531 2.21343 2.01897 2.05077 2.08773 2.21172 1.98372 2.06504 2.01975 2.19838 1.93879 1.93506 1.91386 1.89568 1.88855 1.89062 2.21676 2.05578 2.01062 -1.00392 -3.09368 1.12190 2.20943 0.11967 -1.94794 1.00421 -1.12122 3.09491 -2.20916 1.94859 -0.11846 -0.03674 3.10924 -3.10094 0.04504 -0.94157 -3.06718 1.16651 -3.07325 1.08432 -0.96518 1.19517 -0.93045 -2.97994 0.94183 -1.16580 3.06791 3.07249 0.96487 -1.08461 -1.19431 2.98125 0.93178 -0.03712 3.10653 -3.13812 0.00553 -1.48887 0.64696 2.66733 1.61172 -2.53564 -0.51526 -0.00836 3.13837 -3.10993 0.03680 -3.13572 0.00102 -3.13406 0.00538 3.13133 -0.00544 0.00369 -3.13835 0.93738 3.01659 -1.11701 3.03127 -1.17270 0.97688 -1.18742 0.89180 3.04138 -0.93757 1.11705 -3.01674 1.18590 -3.04268 -0.89328 -3.02948 -0.97486 1.17454 3.13274 -0.01051 -0.00670 3.13324 0.00190 -3.13925 -3.13808 0.00397 -3.12111 0.01602 0.01871 -3.12735 -1.04027 1.06936 -3.12694 3.13900 -1.03455 1.05234 1.04536 -3.12819 -1.04131 0.01479 -3.12076 -3.13202 0.01561 3.11964 -0.02867 -0.01710 3.11776 3.08500 -0.05002 -0.05003 3.09814 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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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2.34642 2.37125 2.38935 2.75045 2.75199 2.59561 2.86048 2.86104 1.93497 1.93837 2.59896 2.79058 2.59550 2.52946 2.53404 2.56811 2.50681 2.88365 2.05643 2.07678 2.88316 2.07694 2.05641 2.06056 2.06123 2.06118 2.06045 2.66774 2.64587 2.79725 2.88738 2.05994 2.06376 2.05518 2.58306 2.04853 2.77335 2.92545 2.06755 2.06549 2.06786 2.00185 2.13921 2.13979 1.96678 1.91002 1.91302 1.91183 1.91409 1.84408 2.11613 2.07412 2.09222 2.03478 2.01894 1.92745 1.90710 1.92053 1.90024 1.92226 1.88558 1.92730 1.91934 1.90444 1.92266 1.90244 1.88703 1.91916 1.87382 1.85687 1.95058 1.94462 1.91513 1.91895 1.85745 1.87358 1.94406 1.95119 1.91496 2.04987 2.03347 2.19983 2.06824 2.07043 2.14452 1.99800 2.15948 2.12571 1.96676 1.87718 1.86230 1.93336 1.93447 1.88619 2.17027 2.04761 2.06531 2.21343 2.01897 2.05078 2.08773 2.21172 1.98372 2.06504 2.01975 2.19838 1.93879 1.93506 1.91386 1.89568 1.88855 1.89062 2.21676 2.05578 2.01062 -1.00392 -3.09368 1.12190 2.20943 0.11966 -1.94794 1.00421 -1.12122 3.09491 -2.20916 1.94859 -0.11846 -0.03675 3.10924 -3.10095 0.04504 -0.94157 -3.06718 1.16651 -3.07325 1.08432 -0.96518 1.19517 -0.93044 -2.97994 0.94183 -1.16580 3.06791 3.07249 0.96487 -1.08461 -1.19431 2.98125 0.93178 -0.03712 3.10653 -3.13812 0.00553 -1.48887 0.64696 2.66733 1.61172 -2.53564 -0.51527 -0.00836 3.13837 -3.10993 0.03680 -3.13571 0.00102 -3.13406 0.00538 3.13133 -0.00544 0.00369 -3.13835 0.93738 3.01659 -1.11701 3.03127 -1.17270 0.97689 -1.18742 0.89180 3.04138 -0.93757 1.11705 -3.01674 1.18590 -3.04267 -0.89328 -3.02948 -0.97486 1.17454 3.13274 -0.01051 -0.00670 3.13324 0.00189 -3.13925 -3.13807 0.00397 -3.12111 0.01602 0.01871 -3.12735 -1.04027 1.06936 -3.12694 3.13900 -1.03455 1.05234 1.04536 -3.12819 -1.04130 0.01479 -3.12077 -3.13202 0.01561 3.11965 -0.02867 -0.01710 3.11777 3.08499 -0.05003 -0.05003 3.09813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.795751e-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 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 19 20 21 21 21 19 22 22 9 10 13 11 12 31 39 14 16 18 13 14 13 17 11 23 24 12 25 26 27 28 29 30 15 17 19 21 32 33 34 20 35 20 22 36 37 38 1.2417 1.2548 1.2644 1.4555 1.4563 1.3735 1.5137 1.514 1.0239 1.0257 1.3753 1.4767 1.3735 1.3385 1.341 1.359 1.3265 1.526 1.0882 1.099 1.5257 1.0991 1.0882 1.0904 1.0908 1.0907 1.0903 1.4117 1.4001 1.4802 1.5279 1.0901 1.0921 1.0876 1.3669 1.084 1.4676 1.5481 1.0941 1.093 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 9 10 11 11 11 12 12 31 14 14 16 13 13 4 4 4 11 11 23 4 4 4 12 12 25 5 5 5 9 9 27 5 5 5 10 10 29 4 4 7 6 6 7 14 14 17 6 6 6 21 21 32 8 8 15 6 6 20 1 1 15 18 18 19 16 16 16 36 36 37 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 10 13 13 12 31 39 31 39 39 16 18 18 14 17 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 8 8 7 15 15 17 19 19 21 32 33 32 33 33 15 34 34 20 35 35 15 20 20 19 22 22 36 37 38 37 38 38 3 20 20 114.6977 122.5674 122.6008 112.6879 109.4363 109.608 109.5396 109.6693 105.6579 121.2455 118.8385 119.8753 116.5845 115.6768 110.4348 109.2688 110.0383 108.8756 110.1375 108.0359 110.4261 109.9698 109.1164 110.1606 109.0016 108.1186 109.9598 107.3619 106.391 111.7601 111.4186 109.7286 109.9474 106.4237 107.3484 111.3867 111.7951 109.7189 117.4491 116.5091 126.0412 118.5013 118.6266 122.872 114.4769 123.7288 121.7942 112.6869 107.5544 106.7017 110.7736 110.8369 108.0705 124.3471 117.3193 118.3335 126.82 115.6786 117.5007 119.6181 126.7223 113.659 118.3182 115.723 125.9578 111.0848 110.8708 109.6561 108.6147 108.2061 108.3245 127.011 117.7877 115.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 12 12 12 31 31 31 39 39 39 11 11 11 31 31 31 39 39 39 16 16 18 18 14 14 14 18 18 18 14 14 16 16 14 14 13 13 17 17 13 13 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 7 7 14 14 19 19 14 14 17 17 6 6 6 32 32 32 33 33 33 6 6 35 35 1 1 15 15 18 18 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 13 13 14 14 13 13 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 11 23 24 11 23 24 12 25 26 12 25 26 7 8 7 8 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 15 7 15 21 32 33 21 32 33 20 35 20 35 4 8 6 15 4 7 15 34 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 17 19 17 19 8 34 8 34 1 20 1 20 36 37 38 36 37 38 36 37 38 19 22 19 22 18 22 18 22 2 3 2 -57.5203 -177.2548 64.2801 126.5909 6.8564 -111.6087 57.537 -64.2412 177.3254 -126.5757 111.6461 -6.7873 -2.1052 178.1462 -177.6709 2.5805 -53.948 -175.7366 66.8358 -176.0845 62.1269 -55.3007 68.4779 -53.3107 -170.7382 53.9627 -66.7955 175.7783 176.041 55.2827 -62.1435 -68.4288 170.813 53.3868 -2.1266 177.9913 -179.8012 0.3167 -85.306 37.0679 152.8268 92.3448 -145.2813 -29.5224 -0.4787 179.8156 -178.186 2.1083 -179.6633 0.0585 -179.5684 0.3084 179.4122 -0.3119 0.2112 -179.8144 53.7077 172.8382 -63.9999 173.6789 -67.1906 55.9714 -68.0342 51.0963 174.2583 -53.7186 64.002 -172.8465 67.9468 -174.3325 -51.181 -173.5762 -55.8556 67.2959 179.4929 -0.6019 -0.3838 179.5214 0.1086 -179.8656 -179.7986 0.2272 -178.8264 0.9177 1.0721 -179.1838 -59.6033 61.2696 -179.1606 179.8517 -59.2754 60.2944 59.8948 -179.2322 -59.6624 0.8473 -178.8064 -179.4517 0.8945 178.7425 -1.6429 -0.98 178.6347 176.7572 -2.866 -2.8662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 39 39 39 1.00e+00 60 F 0.000000 2.915289 0.000000 4.360458 2.254635 0.000000 6.250703 8.505928 8.490709 0.000000 8.903531 11.187850 11.059690 2.845011 0.000000 4.131489 4.835330 4.043538 4.652438 7.127680 0.000000 4.773227 6.528467 6.240507 2.318027 4.892109 2.334457 0.000000 4.160313 6.743972 7.238742 2.323734 4.887261 4.115338 2.403969 0.000000 7.327149 9.295708 8.946194 1.455475 2.489341 4.923363 2.774642 3.688182 0.000000 6.925554 9.441417 9.673695 1.456292 2.489187 5.987730 3.678301 2.765299 2.451624 0.000000 8.355797 10.365062 9.989589 2.449050 1.513700 6.001892 3.937354 4.639949 1.525960 2.916566 0.000000 7.995492 10.499095 10.663358 2.449371 1.513999 6.925008 4.636172 3.924758 2.916694 1.525703 2.520195 0.000000 4.908347 7.135880 7.205519 1.373535 4.147239 3.539425 1.338535 1.358988 2.481381 2.482500 3.577412 3.577880 0.000000 3.655044 5.193378 4.960808 3.530037 6.168630 1.375308 1.340957 2.740057 4.115544 4.761612 5.236631 5.771784 2.279551 0.000000 2.355755 4.447105 4.835171 4.079685 6.792185 2.396826 2.417858 2.411629 5.022811 5.009619 6.104402 6.092814 2.706230 1.411710 0.000000 5.606911 6.059868 4.831888 4.910553 7.028884 1.476711 2.782802 5.039936 4.735149 6.351570 5.709392 7.142463 4.121285 2.485772 3.767687 0.000000 2.833826 5.469097 6.160857 3.516431 6.147786 3.630989 2.723684 1.326545 4.753981 4.091738 5.758811 5.209375 2.273504 2.364574 1.400137 4.849682 0.000000 3.606084 3.593241 2.681778 5.871539 8.415876 1.373479 3.583553 4.929119 6.265235 7.127983 7.332945 8.102071 4.645920 2.366467 2.714393 2.467326 4.111125 0.000000 1.241671 2.996388 3.758652 5.559617 8.254394 2.892671 3.785120 3.756900 6.474787 6.447978 7.542751 7.518648 4.186287 2.550427 1.480243 4.367367 2.517026 2.434225 0.000000 2.423795 2.404650 2.379510 6.313638 8.968821 2.450535 4.198239 4.878481 6.972072 7.400332 8.049978 8.433377 4.974843 2.858188 2.467485 3.769930 3.781636 1.366897 1.467594 0.000000 6.320962 6.760348 5.457807 5.242051 6.916158 2.501153 3.383614 5.588033 4.926677 6.662659 5.518736 7.150780 4.616847 3.289936 4.515995 1.527935 5.497672 3.332647 5.128312 4.555373 0.000000 3.129854 1.254814 1.264391 7.861443 10.507956 3.796162 5.730021 6.356388 8.499256 8.932361 9.566131 9.963059 6.519890 4.394110 3.953492 4.908436 5.182430 2.470181 2.686730 1.548082 5.612273 0.000000 7.051687 8.740376 8.175415 2.085180 3.425132 4.133153 2.289824 3.908172 1.088214 3.375234 2.141776 3.883291 2.560594 3.567792 4.697768 3.744696 4.740139 5.503284 6.071620 6.359870 3.914027 7.846370 0.000000 7.920523 9.869667 9.507131 2.102936 2.802152 5.510455 3.449850 4.263419 1.098986 2.754456 2.165878 3.354026 3.146152 4.749743 5.643141 5.258174 5.346269 6.843934 7.080198 7.565275 5.638793 9.076086 1.769896 0.000000 7.527302 10.015207 10.234914 2.102858 2.801530 6.533188 4.252623 3.443237 2.753359 1.099070 3.352923 2.166009 3.146652 5.351790 5.630463 6.830588 4.729226 7.687326 7.054025 7.985025 7.289499 9.506951 3.736141 2.600783 0.000000 6.322006 8.998545 9.475240 2.083977 3.426027 6.063553 3.888750 2.267990 3.373777 1.088208 3.882950 2.143158 2.559219 4.736879 4.670475 6.664652 3.535217 7.061393 6.019759 7.131212 7.032119 8.621538 4.161767 3.735977 1.770886 0.000000 9.260992 11.119691 10.566981 3.401794 2.113130 6.561833 4.667186 5.644913 2.179728 3.882878 1.090400 3.435817 4.499617 5.963826 6.961198 6.039124 6.728976 7.918608 8.377633 8.758148 5.773631 10.247301 2.546761 2.471263 4.130157 4.901079 0.000000 8.073228 10.029221 9.649605 2.755692 2.100682 5.786172 3.878107 4.603429 2.175761 3.324156 1.090754 2.771730 3.607742 5.059788 5.893084 5.536747 5.609904 7.059038 7.269145 7.751470 5.108507 9.235069 2.470389 3.079406 4.022545 4.102072 1.783728 0.000000 7.690276 10.169891 10.359750 2.755356 2.101356 6.757912 4.599802 3.862971 3.323907 2.175122 2.771928 1.090732 3.607423 5.622751 5.879944 7.033910 5.030022 7.871113 7.242700 8.156747 6.872346 9.653764 4.102053 4.023127 3.079248 2.470891 3.746514 2.576514 0.000000 8.713520 11.328242 11.615736 3.402478 2.113173 7.937648 5.639096 4.650897 3.883187 2.179889 3.435604 1.090341 4.500565 6.739251 6.944547 8.201032 5.933918 9.085755 8.341680 9.342028 8.239835 10.861392 4.901493 4.131722 2.472427 2.549517 4.212056 3.745828 1.783556 0.000000 9.641039 11.915795 11.765167 3.768263 1.023940 7.869574 5.703671 5.697480 3.375674 3.376280 2.090754 2.092279 5.002534 6.951166 7.570653 7.718616 6.929102 9.146302 9.007727 9.708912 7.434163 11.232750 4.197237 3.735828 3.736083 4.199557 2.414000 2.356307 2.358474 2.415595 0.000000 6.059101 6.817357 5.735290 4.302635 6.354936 2.083256 2.450124 4.805470 3.954516 5.743253 5.039335 6.574461 3.722679 2.618634 3.995156 1.090072 4.859976 3.275919 4.849379 4.480187 2.168943 5.721711 2.957548 4.333412 6.097356 6.178272 5.304141 5.052799 6.614371 7.611555 7.099740 0.000000 6.006138 5.973685 4.443937 5.904670 8.038019 2.073714 3.766878 5.949239 5.686705 7.338571 6.699590 8.185188 5.095903 3.306788 4.445024 1.092092 5.638076 2.543367 4.776501 3.896043 2.171257 4.760951 4.681405 6.097706 7.746249 7.642574 6.950702 6.573191 8.111930 9.234456 8.739648 1.766197 0.000000 2.520893 5.397454 6.471196 4.385945 6.880661 4.525751 3.811175 2.065610 5.712005 4.697723 6.653307 5.779945 3.260455 3.359023 2.142088 5.833338 1.087556 4.771379 2.712927 4.149975 6.475043 5.363017 5.783713 6.269703 5.301495 3.936783 7.662007 6.487989 5.566225 6.368864 7.628251 5.902528 6.561301 0.000000 4.506345 3.822714 2.245412 6.736352 9.179296 2.086129 4.419151 5.972388 6.965772 8.052755 7.996927 8.984716 5.583274 3.323083 3.797750 2.596911 5.192997 1.084037 3.413274 2.100472 3.353370 2.576097 6.103576 7.513311 8.588687 8.057628 8.478750 7.712758 8.753435 9.996515 9.884070 3.531193 2.253131 5.848585 0.000000 6.189505 6.289962 4.882196 6.058289 7.775840 2.774252 4.098916 6.096541 5.887963 7.442008 6.423179 7.908633 5.297582 3.708982 4.716988 2.175875 5.810074 3.172080 5.047599 4.301266 1.094099 5.143799 4.919210 6.655051 8.140244 7.703164 6.727850 5.899821 7.520970 8.991476 8.248529 3.080489 2.524827 6.689933 3.018316 0.000000 6.246843 7.104621 6.089716 4.502774 6.010313 2.783205 2.929487 4.984205 4.227135 5.867140 4.654869 6.219460 3.988891 3.110888 4.298106 2.172372 5.059158 3.790459 5.122079 4.843494 1.093009 6.052267 3.308407 5.074976 6.581431 6.247460 4.996513 4.130736 5.869550 7.307629 6.476826 2.515234 3.079954 6.047030 4.068564 1.776278 0.000000 7.384760 7.707146 6.226609 5.780583 7.149430 3.435838 4.143610 6.446878 5.199170 7.201835 5.673386 7.596918 5.355367 4.240086 5.534576 2.157963 6.473314 4.255494 6.177574 5.542235 1.094263 6.519060 4.139044 5.813401 7.754966 7.698796 5.720267 5.325997 7.379457 8.682446 7.612701 2.504041 2.502008 7.482311 4.107776 1.772733 1.773174 0.000000 9.454620 11.745161 11.604862 3.251060 1.025739 7.626903 5.370253 5.366535 2.762753 2.763049 2.094163 2.095176 4.621328 6.679241 7.323806 7.478480 6.659851 8.938292 8.802334 9.514157 7.500581 11.060268 3.758908 2.657327 2.657089 3.760474 2.362607 2.952095 2.953196 2.364000 1.633257 6.694233 8.432735 7.385611 9.690177 8.425814 6.674579 7.670824 0.000000 0.6574876 0.1430064 0.1206815 1 -1043.21615665 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 3.16D+02 9.60D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 7.44D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 4.69D-01 6.80D-02. 117 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.97D-03 5.35D-03. 117 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 4.48D-06 2.18D-04. 82 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 5.73D-09 5.92D-06. 26 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 4.98D-12 1.75D-07. 3 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 4.35D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 696 with 120 vectors. Isotropic polarizability for W= 0.000000 259.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20288.700S 2021-09-25T18:49:52.000 -14.38226 -14.33797 -14.33788 -10.30525 -10.28163 -10.26642 -10.26612 -10.25592 -10.24546 -10.24478 -10.24410 -10.24218 -10.23203 -10.22975 -10.19414 -10.18221 -10.17458 -1.03627 -1.02212 -1.00078 -0.99044 -0.98284 -0.94124 -0.89602 -0.89261 -0.81417 -0.81177 -0.78861 -0.74939 -0.74841 -0.70137 -0.67736 -0.67451 -0.64561 -0.63238 -0.60347 -0.59454 -0.58144 -0.54541 -0.53663 -0.52514 -0.50914 -0.49835 -0.49627 -0.49137 -0.47309 -0.46761 -0.46067 -0.44510 -0.43780 -0.43438 -0.42792 -0.42161 -0.41294 -0.40015 -0.39541 -0.39398 -0.39203 -0.38780 -0.38060 -0.37845 -0.36000 -0.35815 -0.35537 -0.35286 -0.32722 -0.31396 -0.29695 -0.26095 -0.23860 -0.22903 -0.21848 -0.21121 -0.20453 -0.19142 -0.05296 -0.02130 0.00621 0.03030 0.06117 0.07508 0.08265 0.09943 0.11007 0.11514 0.11673 0.12612 0.13094 0.13770 0.13857 0.13963 0.14599 0.15107 0.15497 0.16014 0.16723 0.16983 0.17826 0.18565 0.19613 0.20016 0.20711 0.20788 0.21985 0.22636 0.22890 0.23934 0.25317 0.25917 0.27349 0.29780 0.31166 0.33382 0.35340 0.36425 0.36806 0.38510 0.39676 0.43523 0.45175 0.45680 0.46960 0.47568 0.48084 0.48736 0.49206 0.49559 0.50536 0.51754 0.52069 0.52266 0.53889 0.55289 0.55961 0.56851 0.57447 0.58368 0.59162 0.59437 0.60377 0.61306 0.62215 0.62767 0.63388 0.63514 0.64780 0.65836 0.66245 0.66511 0.68514 0.69700 0.70755 0.71067 0.72868 0.73923 0.74258 0.75116 0.75399 0.75661 0.75775 0.78367 0.78665 0.79407 0.79535 0.80329 0.80900 0.81370 0.81855 0.82157 0.83941 0.84411 0.84893 0.86228 0.86895 0.87204 0.87901 0.88484 0.89711 0.90595 0.90799 0.91719 0.93193 0.93843 0.94419 0.95896 0.97259 0.97848 0.99281 1.00131 1.00613 1.01190 1.02004 1.03463 1.03841 1.04327 1.05386 1.07335 1.08741 1.09588 1.11952 1.13175 1.14723 1.17381 1.18739 1.20831 1.21252 1.22137 1.22739 1.24131 1.24315 1.26856 1.27699 1.28704 1.31031 1.34201 1.35632 1.35995 1.36747 1.38613 1.40033 1.40605 1.41633 1.42222 1.43941 1.44479 1.45734 1.47752 1.48513 1.50370 1.50612 1.52253 1.55374 1.56033 1.58236 1.61091 1.61928 1.63444 1.64552 1.67060 1.68813 1.70601 1.71048 1.71098 1.71747 1.72852 1.74425 1.75137 1.76519 1.77384 1.78218 1.78775 1.81026 1.81566 1.82859 1.84297 1.84996 1.85166 1.86187 1.86262 1.87484 1.88245 1.88959 1.89914 1.91171 1.91504 1.91579 1.92987 1.93765 1.93988 1.95622 1.96144 1.96820 1.99411 2.01963 2.04210 2.04718 2.05153 2.05449 2.05766 2.06546 2.07421 2.08220 2.10287 2.10396 2.11526 2.11687 2.13690 2.14339 2.15215 2.16163 2.16495 2.17224 2.17561 2.18240 2.20118 2.21577 2.23703 2.25294 2.26904 2.26956 2.28073 2.28834 2.29820 2.30659 2.31813 2.33004 2.33434 2.33831 2.34293 2.35497 2.36130 2.37513 2.39442 2.43152 2.43379 2.43612 2.44664 2.45802 2.46922 2.48900 2.50511 2.52191 2.53632 2.54010 2.54988 2.55023 2.56774 2.59122 2.61234 2.61626 2.62801 2.63605 2.65050 2.66262 2.67004 2.68464 2.68596 2.69566 2.71153 2.73118 2.74498 2.74999 2.76198 2.76953 2.78426 2.78762 2.79650 2.80410 2.80852 2.82338 2.82815 2.83899 2.84135 2.86390 2.88127 2.89579 2.91213 2.92266 2.93220 2.94058 2.97477 2.98531 2.99504 3.02381 3.07235 3.11540 3.16233 3.16879 3.20481 3.24184 3.24923 3.26470 3.26858 3.28933 3.29616 3.30936 3.33351 3.34138 3.40667 3.40993 3.45941 3.46275 3.46505 3.48131 3.53061 3.54287 3.58344 3.64090 3.90841 3.99904 4.08415 4.10351 4.12139 4.17338 4.23085 4.25399 4.32208 4.33595 4.38123 4.40813 4.45778 4.48567 4.51033 4.55336 4.59409 4.62767 4.66341 4.67328 4.71585 4.89223 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 36 37 38 39 O O O N N N N N C 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 H H H H H -0.588989 -0.647100 -0.666651 -0.512347 -0.478506 -0.531416 -0.615206 -0.538559 -0.064205 -0.059806 -0.095268 -0.095178 0.721065 0.540766 -0.022109 -0.063510 0.106420 0.102117 0.346916 -0.089130 -0.322800 0.483424 0.184282 0.152107 0.150871 0.181500 0.188298 0.190304 0.189959 0.188238 0.381887 0.143918 0.134245 0.123486 0.137590 0.122467 0.126344 0.123057 0.371518 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N N N N C C C C C C C C C C C C C C -0.588989 -0.647100 -0.666651 -0.512347 0.274900 -0.531416 -0.615206 -0.538559 0.272184 0.272565 0.283335 0.283019 0.721065 0.540766 -0.022109 0.214654 0.229907 0.239706 0.346916 -0.089130 0.049067 0.483424 0.00000 367.076 9.097 275.763 20.527 10.211 134.535 383.704 18.396 350.992 25.590 19.193 161.064 -0.7812 -0.0004 0.0005 0.0008 13.6481 14.7665 30.0273 44.5596 50.3489 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 99 100 101 102 103 104 105 106 107 108 109 110 111 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|A|A|A|A|A|A|A|A|A|A|A|A 29.0743 43.9047 49.3953 61.6777 69.8490 91.4980 102.9763 109.8425 188.5587 190.7820 212.4379 234.7677 242.8436 254.0410 267.8333 289.4140 319.3377 341.3570 388.1853 393.3381 409.9617 417.4663 443.0780 464.0748 483.4454 492.6035 534.3522 538.8232 550.9235 616.1367 668.3637 701.8440 727.9508 741.8675 749.0450 787.2482 793.6727 797.0066 810.3933 819.6195 839.3049 859.2272 879.5816 905.0918 913.3353 958.5985 976.4704 990.6127 1012.5767 1032.9026 1052.7872 1058.1921 1059.2851 1077.0365 1110.4443 1129.5557 1151.8599 1185.0535 1190.9631 1212.8036 1251.8073 1264.9925 1276.5484 1294.5550 1315.8083 1322.8595 1344.7757 1346.4250 1358.3684 1368.5626 1377.9601 1388.9251 1396.6878 1408.7776 1419.3702 1426.0970 1431.2999 1435.8349 1446.5312 1480.3261 1489.9081 1494.9978 1496.3228 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